From e6bd3920e9868797491ce7a3876c5fedcf96a2b5 Mon Sep 17 00:00:00 2001 From: Edward Linscott Date: Wed, 24 Aug 2022 10:23:41 +0200 Subject: [PATCH 1/8] Fix tutorial 2 typo --- tutorials/tutorial_2/si.json | 9 +-------- 1 file changed, 1 insertion(+), 8 deletions(-) diff --git a/tutorials/tutorial_2/si.json b/tutorials/tutorial_2/si.json index 737869ca6..2329a14d1 100644 --- a/tutorials/tutorial_2/si.json +++ b/tutorials/tutorial_2/si.json @@ -1,6 +1,6 @@ { "workflow": { - "task": "wannierize", + "task": "singlepoint", "functional": "ki", "base_functional": "lda", "method": "dscf", @@ -35,13 +35,6 @@ "nbnd": 20 } }, - "kcp": { - "system": { - "nr1b": 20, - "nr2b": 20, - "nr3b": 20 - } - }, "w90": { "bands_plot": true, "projections": [{"fsite": [ 0.25, 0.25, 0.25 ], "ang_mtm": "sp3"}], From bc88b2d1f625545446d0cfc55967a8903dee55eb Mon Sep 17 00:00:00 2001 From: Edward Linscott Date: Wed, 24 Aug 2022 10:30:01 +0200 Subject: [PATCH 2/8] Fixed tutorial json snapshot of orbital_groups --- docs/tutorials/tutorial_2.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/docs/tutorials/tutorial_2.rst b/docs/tutorials/tutorial_2.rst index ecec3737f..9ec1bfd60 100644 --- a/docs/tutorials/tutorial_2.rst +++ b/docs/tutorials/tutorial_2.rst @@ -192,8 +192,8 @@ Having transformed into a supercell, the calculation of the screening parameters The code is doing this because of what we provided for the ``orbital_groups`` in the input file: .. literalinclude:: ../../tutorials/tutorial_2/si.json - :lines: 10-12 - :lineno-start: 10 + :lines: 9-11 + :lineno-start: 9 :emphasize-lines: 2 which tells the code to use the same parameter for orbitals belonging to the same group. In this instance we are calculating a single screening parameter for all four filled orbitals, and a single screening parameter for the empty orbitals. From 038e0247e58ec847f9d72565ffdf4729a994116b Mon Sep 17 00:00:00 2001 From: Edward Linscott Date: Fri, 26 Aug 2022 12:02:51 +0200 Subject: [PATCH 3/8] Tidying tmpdir logic --- koopmans/workflows/_folding.py | 99 ++++++++++++++-------------- koopmans/workflows/_koopmans_dscf.py | 2 +- koopmans/workflows/_wannierize.py | 4 -- koopmans/workflows/_workflow.py | 17 +++-- 4 files changed, 64 insertions(+), 58 deletions(-) diff --git a/koopmans/workflows/_folding.py b/koopmans/workflows/_folding.py index 40e64f710..480b85687 100644 --- a/koopmans/workflows/_folding.py +++ b/koopmans/workflows/_folding.py @@ -30,56 +30,57 @@ def _run(self): self.print('Folding to supercell', style='subheading') if self.parameters.init_orbitals in ['mlwfs', 'projwfs']: - # Loop over the various subblocks that we have wannierized separately - for block in self.projections: - # Create the calculator - calc_w2k = self.new_calculator('wann2kcp', spin_component=block.spin, wan_mode='wannier2kcp', - directory=block.directory) - calc_w2k.prefix = 'w2kcp' - - # Checking that gamma_trick is consistent with gamma_only - if calc_w2k.parameters.gamma_trick and not self.kpoints.gamma_only: - calc_w2k.parameters.gamma_trick = False - elif not calc_w2k.parameters.gamma_trick and self.kpoints.gamma_only: - calc_w2k.parameters.gamma_trick = True + with utils.chdir('wannier'): + # Loop over the various subblocks that we have wannierized separately + for block in self.projections: + # Create the calculator + calc_w2k = self.new_calculator('wann2kcp', spin_component=block.spin, wan_mode='wannier2kcp', + directory=block.directory) + calc_w2k.prefix = 'w2kcp' + + # Checking that gamma_trick is consistent with gamma_only + if calc_w2k.parameters.gamma_trick and not self.kpoints.gamma_only: + calc_w2k.parameters.gamma_trick = False + elif not calc_w2k.parameters.gamma_trick and self.kpoints.gamma_only: + calc_w2k.parameters.gamma_trick = True + else: + pass + + # Run the calculator + self.run_calculator(calc_w2k) + + if self.parameters.spin_polarized: + spins = ['up', 'down'] else: - pass - - # Run the calculator - self.run_calculator(calc_w2k) - - if self.parameters.spin_polarized: - spins = ['up', 'down'] - else: - spins = [None, None] - - # Merging evcw files - for occ in [True, False]: - for spin, evc_index in zip(spins, [1, 2]): - subset = self.projections.get_subset(occ=occ, spin=spin) - - if len(subset) > 1: - output_directory = Path(subset[0].merge_directory) - output_directory.mkdir(exist_ok=True) - if self.parameters.spin_polarized: - evc_fname = f'evcw.dat' - else: - evc_fname = f'evcw{evc_index}.dat' - command = ' '.join([f'{calculators.bin_directory}/merge_evc.x -nr {np.prod(self.kpoints.grid)}'] - + [f'-i {b.directory}/{evc_fname}' for b in subset] - + [f'-o {output_directory}/{evc_fname}']) - if occ: - label = 'occupied' - else: - label = 'empty' - label += f' spin {evc_index}' - if self.parameters.from_scratch or not (output_directory / evc_fname).exists(): - self.parameters.from_scratch = True - self.print(f'Merging the {label} band blocks... ', end='') - utils.system_call(command) - self.print('done') - else: - self.print(f'Not merging the {label} band blocks as this is already complete') + spins = [None, None] + + # Merging evcw files + for occ in [True, False]: + for spin, evc_index in zip(spins, [1, 2]): + subset = self.projections.get_subset(occ=occ, spin=spin) + + if len(subset) > 1: + output_directory = Path(subset[0].merge_directory) + output_directory.mkdir(exist_ok=True) + if self.parameters.spin_polarized: + evc_fname = f'evcw.dat' + else: + evc_fname = f'evcw{evc_index}.dat' + command = ' '.join([f'{calculators.bin_directory}/merge_evc.x -nr {np.prod(self.kpoints.grid)}'] + + [f'-i {b.directory}/{evc_fname}' for b in subset] + + [f'-o {output_directory}/{evc_fname}']) + if occ: + label = 'occupied' + else: + label = 'empty' + label += f' spin {evc_index}' + if self.parameters.from_scratch or not (output_directory / evc_fname).exists(): + self.parameters.from_scratch = True + self.print(f'Merging the {label} band blocks... ', end='') + utils.system_call(command) + self.print('done') + else: + self.print(f'Not merging the {label} band blocks as this is already complete') else: # Create the calculator diff --git a/koopmans/workflows/_koopmans_dscf.py b/koopmans/workflows/_koopmans_dscf.py index edfe4dd0c..139cb89b7 100644 --- a/koopmans/workflows/_koopmans_dscf.py +++ b/koopmans/workflows/_koopmans_dscf.py @@ -333,7 +333,7 @@ def perform_initialization(self) -> None: fold_workflow = workflows.FoldToSupercellWorkflow.fromparent(self) # Do this in the same directory as the wannierization - fold_workflow.run(subdirectory='init/wannier') + fold_workflow.run(subdirectory='init') # Convert self.atoms to the supercell self.primitive_to_supercell() diff --git a/koopmans/workflows/_wannierize.py b/koopmans/workflows/_wannierize.py index d0371efad..700c9a0b2 100644 --- a/koopmans/workflows/_wannierize.py +++ b/koopmans/workflows/_wannierize.py @@ -293,10 +293,6 @@ def new_calculator(self, calc_type, *args, **kwargs) -> CalcExtType: if self._force_nspin2 and not self.parameters.spin_polarized: calc.parameters.spin_component = 'up' - # Use a unified tmp directory - if 'outdir' in calc.parameters.valid: - calc.parameters.outdir = Path('wannier/TMP').resolve() - return calc def merge_wannier_files(self, block: List[projections.ProjectionBlock], prefix: str = 'wann'): diff --git a/koopmans/workflows/_workflow.py b/koopmans/workflows/_workflow.py index 1ad40eed0..b40d7b921 100644 --- a/koopmans/workflows/_workflow.py +++ b/koopmans/workflows/_workflow.py @@ -339,6 +339,8 @@ def run(self, subdirectory: Optional[Union[str, Path]] = None, from_scratch: Opt self.print_preamble() if not self.parent: + if self.parameters.from_scratch: + self._remove_tmpdirs() self._run_sanity_checks() if self.parent: @@ -1286,6 +1288,16 @@ def plot_bandstructure(self, # Close the figure plt.close() + def _remove_tmpdirs(self): + ''' + Removes tmpdirs + ''' + + all_outdirs = [calc.parameters.get('outdir', None) for calc in self.calculations] + outdirs = set([o.resolve() for o in all_outdirs if o is not None and o.resolve().exists()]) + for outdir in outdirs: + shutil.rmtree(outdir) + def _teardown(self): ''' Performs final tasks before the workflow completes @@ -1293,10 +1305,7 @@ def _teardown(self): # Removing tmpdirs if not self.parameters.keep_tmpdirs: - all_outdirs = [calc.parameters.get('outdir', None) for calc in self.calculations] - outdirs = set([o.resolve() for o in all_outdirs if o is not None and o.resolve().exists()]) - for outdir in outdirs: - shutil.rmtree(outdir) + self._remove_tmpdirs() def get_version(module): From 3ad92698885da6711e107efc1ce659f658a612f1 Mon Sep 17 00:00:00 2001 From: Edward Linscott Date: Fri, 26 Aug 2022 14:23:23 +0200 Subject: [PATCH 4/8] Updated benchmarks --- ...ecutwfc_20d0-cell_size_1d0-dft_nspin1.json | 4 +- ...ecutwfc_20d0-cell_size_1d0-dft_nspin2.json | 4 +- ...c_20d0-cell_size_1d0-dft_nspin2_dummy.json | 4 +- ...ecutwfc_20d0-cell_size_1d1-dft_nspin1.json | 4 +- ...ecutwfc_20d0-cell_size_1d1-dft_nspin2.json | 4 +- ...c_20d0-cell_size_1d1-dft_nspin2_dummy.json | 4 +- ...ecutwfc_20d0-cell_size_1d2-dft_nspin1.json | 4 +- ...ecutwfc_20d0-cell_size_1d2-dft_nspin2.json | 4 +- ...c_20d0-cell_size_1d2-dft_nspin2_dummy.json | 4 +- ...ecutwfc_30d0-cell_size_1d0-dft_nspin1.json | 4 +- ...ecutwfc_30d0-cell_size_1d0-dft_nspin2.json | 4 +- ...c_30d0-cell_size_1d0-dft_nspin2_dummy.json | 4 +- ...ecutwfc_30d0-cell_size_1d1-dft_nspin1.json | 4 +- ...ecutwfc_30d0-cell_size_1d1-dft_nspin2.json | 4 +- ...c_30d0-cell_size_1d1-dft_nspin2_dummy.json | 4 +- ...ecutwfc_30d0-cell_size_1d2-dft_nspin1.json | 4 +- ...ecutwfc_30d0-cell_size_1d2-dft_nspin2.json | 4 +- ...c_30d0-cell_size_1d2-dft_nspin2_dummy.json | 4 +- ...ecutwfc_40d0-cell_size_1d0-dft_nspin1.json | 4 +- ...ecutwfc_40d0-cell_size_1d0-dft_nspin2.json | 4 +- ...c_40d0-cell_size_1d0-dft_nspin2_dummy.json | 4 +- ...ecutwfc_40d0-cell_size_1d1-dft_nspin1.json | 4 +- ...ecutwfc_40d0-cell_size_1d1-dft_nspin2.json | 4 +- ...c_40d0-cell_size_1d1-dft_nspin2_dummy.json | 4 +- ...ecutwfc_40d0-cell_size_1d2-dft_nspin1.json | 4 +- ...ecutwfc_40d0-cell_size_1d2-dft_nspin2.json | 4 +- ...c_40d0-cell_size_1d2-dft_nspin2_dummy.json | 4 +- .../test_dftph_tio20-ph_metadata.json | 1 - ...glepoint_gaas_wan2odd0-final-ki_final.json | 4 +- ...glepoint_gaas_wan2odd0-init-dft_dummy.json | 4 +- ...nglepoint_gaas_wan2odd0-init-dft_init.json | 4 +- ...gaas_wan2odd0-init-wannier-emp-pw2wan.json | 2 +- ..._gaas_wan2odd0-init-wannier-emp-w2kcp.json | 2 +- ...point_gaas_wan2odd0-init-wannier-nscf.json | 7 +- ...s_wan2odd0-init-wannier-nscf_metadata.json | 2 +- ...n2odd0-init-wannier-occ_block1-pw2wan.json | 2 +- ...an2odd0-init-wannier-occ_block1-w2kcp.json | 2 +- ...n2odd0-init-wannier-occ_block2-pw2wan.json | 2 +- ...an2odd0-init-wannier-occ_block2-w2kcp.json | 2 +- ...epoint_gaas_wan2odd0-init-wannier-scf.json | 7 +- ...as_wan2odd0-init-wannier-scf_metadata.json | 2 +- ..._gaas_wan2odd0-postproc-wannier-bands.json | 7 +- ...2odd0-postproc-wannier-bands_metadata.json | 2 +- ..._wan2odd0-postproc-wannier-emp-pw2wan.json | 2 +- ...t_gaas_wan2odd0-postproc-wannier-nscf.json | 7 +- ...n2odd0-postproc-wannier-nscf_metadata.json | 2 +- ...d0-postproc-wannier-occ_block1-pw2wan.json | 2 +- ...d0-postproc-wannier-occ_block2-pw2wan.json | 2 +- ...nt_gaas_wan2odd0-postproc-wannier-scf.json | 7 +- ...an2odd0-postproc-wannier-scf_metadata.json | 2 +- ...ll_dscf0-ki-calc_alpha-iteration_1-ki.json | 4 +- ...c_alpha-iteration_1-orbital_4-dft_n-1.json | 4 +- ...c_alpha-iteration_1-orbital_5-dft_n+1.json | 4 +- ...a-iteration_1-orbital_5-dft_n+1_dummy.json | 4 +- ..._alpha-iteration_1-orbital_5-pz_print.json | 4 +- ...0-ki-calc_alpha-iteration_2-ki_nspin1.json | 4 +- ...alc_alpha-iteration_2-ki_nspin1_dummy.json | 4 +- ...0-ki-calc_alpha-iteration_2-ki_nspin2.json | 4 +- ...alc_alpha-iteration_2-ki_nspin2_dummy.json | 4 +- ...c_alpha-iteration_2-orbital_5-dft_n+1.json | 4 +- ...a-iteration_2-orbital_5-dft_n+1_dummy.json | 4 +- ..._alpha-iteration_2-orbital_5-pz_print.json | 4 +- ...point_h2o_all_dscf0-ki-final-ki_final.json | 4 +- ...h2o_all_dscf0-ki-init-dft_init_nspin1.json | 4 +- ...h2o_all_dscf0-ki-init-dft_init_nspin2.json | 4 +- ...l_dscf0-ki-init-dft_init_nspin2_dummy.json | 4 +- ...o_all_dscf0-ki-init-pz_innerloop_init.json | 4 +- ...scf0-kipz-calc_alpha-iteration_1-kipz.json | 4 +- ..._alpha-iteration_1-orbital_4-kipz_n-1.json | 4 +- ...a-iteration_1-orbital_5-dft_n+1_dummy.json | 4 +- ..._alpha-iteration_1-orbital_5-kipz_n+1.json | 4 +- ...lpha-iteration_1-orbital_5-kipz_print.json | 4 +- ...pz-calc_alpha-iteration_2-kipz_nspin1.json | 4 +- ...c_alpha-iteration_2-kipz_nspin1_dummy.json | 4 +- ...pz-calc_alpha-iteration_2-kipz_nspin2.json | 4 +- ...c_alpha-iteration_2-kipz_nspin2_dummy.json | 4 +- ..._alpha-iteration_2-orbital_4-kipz_n-1.json | 4 +- ..._alpha-iteration_2-orbital_5-kipz_n+1.json | 4 +- ...lpha-iteration_2-orbital_5-kipz_print.json | 4 +- ...t_h2o_all_dscf0-kipz-final-kipz_final.json | 4 +- ...h2o_all_dscf0-pkipz-final-pkipz_final.json | 4 +- ...glepoint_h2o_ki_dscf_e0-calc_alpha-ki.json | 4 +- ..._dscf_e0-calc_alpha-orbital_4-dft_n-1.json | 4 +- ..._dscf_e0-calc_alpha-orbital_5-dft_n+1.json | 4 +- ...e0-calc_alpha-orbital_5-dft_n+1_dummy.json | 4 +- ...dscf_e0-calc_alpha-orbital_5-pz_print.json | 4 +- ...lepoint_h2o_ki_dscf_e0-final-ki_final.json | 4 +- ...t_h2o_ki_dscf_e0-init-dft_init_nspin1.json | 4 +- ...t_h2o_ki_dscf_e0-init-dft_init_nspin2.json | 4 +- ...ki_dscf_e0-init-dft_init_nspin2_dummy.json | 4 +- ...h2o_ki_dscf_e0-init-pz_innerloop_init.json | 4 +- ...lepoint_ozone_ki_dfpt0-hamiltonian-kc.json | 15 +- ...nt_si_ki_dfpt0-postproc-wannier-bands.json | 3 + ...dfpt0-postproc-wannier-bands_metadata.json | 2 +- ..._ki_dfpt0-postproc-wannier-emp-pw2wan.json | 2 +- ...int_si_ki_dfpt0-postproc-wannier-nscf.json | 3 + ..._dfpt0-postproc-wannier-nscf_metadata.json | 2 +- ..._ki_dfpt0-postproc-wannier-occ-pw2wan.json | 2 +- ...oint_si_ki_dfpt0-postproc-wannier-scf.json | 3 + ...i_dfpt0-postproc-wannier-scf_metadata.json | 2 +- ...singlepoint_si_ki_dfpt0-wannier-bands.json | 3 + ...nt_si_ki_dfpt0-wannier-bands_metadata.json | 2 +- ...epoint_si_ki_dfpt0-wannier-emp-pw2wan.json | 2 +- ..._singlepoint_si_ki_dfpt0-wannier-nscf.json | 3 + ...int_si_ki_dfpt0-wannier-nscf_metadata.json | 2 +- ...epoint_si_ki_dfpt0-wannier-occ-pw2wan.json | 2 +- ...t_singlepoint_si_ki_dfpt0-wannier-scf.json | 3 + ...oint_si_ki_dfpt0-wannier-scf_metadata.json | 2 +- ...si_ki_dfpt_ex0-postproc-wannier-bands.json | 3 + ...t_ex0-postproc-wannier-bands_metadata.json | 2 +- ..._dfpt_ex0-postproc-wannier-emp-pw2wan.json | 2 +- ..._si_ki_dfpt_ex0-postproc-wannier-nscf.json | 3 + ...pt_ex0-postproc-wannier-nscf_metadata.json | 2 +- ..._dfpt_ex0-postproc-wannier-occ-pw2wan.json | 2 +- ...t_si_ki_dfpt_ex0-postproc-wannier-scf.json | 3 + ...fpt_ex0-postproc-wannier-scf_metadata.json | 2 +- ...glepoint_si_ki_dfpt_ex0-wannier-bands.json | 3 + ...si_ki_dfpt_ex0-wannier-bands_metadata.json | 2 +- ...int_si_ki_dfpt_ex0-wannier-emp-pw2wan.json | 2 +- ...nglepoint_si_ki_dfpt_ex0-wannier-nscf.json | 3 + ..._si_ki_dfpt_ex0-wannier-nscf_metadata.json | 2 +- ...int_si_ki_dfpt_ex0-wannier-occ-pw2wan.json | 2 +- ...inglepoint_si_ki_dfpt_ex0-wannier-scf.json | 3 + ...t_si_ki_dfpt_ex0-wannier-scf_metadata.json | 2 +- ...i_ki_dscf_Fa0-init-wannier-emp-pw2wan.json | 2 +- ...si_ki_dscf_Fa0-init-wannier-emp-w2kcp.json | 2 +- ...oint_si_ki_dscf_Fa0-init-wannier-nscf.json | 3 + ...i_dscf_Fa0-init-wannier-nscf_metadata.json | 2 +- ...i_ki_dscf_Fa0-init-wannier-occ-pw2wan.json | 2 +- ...si_ki_dscf_Fa0-init-wannier-occ-w2kcp.json | 2 +- ...point_si_ki_dscf_Fa0-init-wannier-scf.json | 3 + ...ki_dscf_Fa0-init-wannier-scf_metadata.json | 2 +- ..._si_ki_dscf_Fa0-postproc-pdos-projwfc.json | 2 +- ...cf_Fa0-postproc-pdos-projwfc_metadata.json | 2 +- ...si_ki_dscf_Fa0-postproc-wannier-bands.json | 3 + ...f_Fa0-postproc-wannier-bands_metadata.json | 2 +- ..._dscf_Fa0-postproc-wannier-emp-pw2wan.json | 2 +- ..._si_ki_dscf_Fa0-postproc-wannier-nscf.json | 3 + ...cf_Fa0-postproc-wannier-nscf_metadata.json | 2 +- ..._dscf_Fa0-postproc-wannier-occ-pw2wan.json | 2 +- ...t_si_ki_dscf_Fa0-postproc-wannier-scf.json | 3 + ...scf_Fa0-postproc-wannier-scf_metadata.json | 2 +- ...dscf_Tr0-init-wannier-emp_down-pw2wan.json | 2 +- ..._dscf_Tr0-init-wannier-emp_down-w2kcp.json | 2 +- ...i_dscf_Tr0-init-wannier-emp_up-pw2wan.json | 2 +- ...ki_dscf_Tr0-init-wannier-emp_up-w2kcp.json | 2 +- ...oint_si_ki_dscf_Tr0-init-wannier-nscf.json | 3 + ...i_dscf_Tr0-init-wannier-nscf_metadata.json | 2 +- ...dscf_Tr0-init-wannier-occ_down-pw2wan.json | 2 +- ..._dscf_Tr0-init-wannier-occ_down-w2kcp.json | 2 +- ...i_dscf_Tr0-init-wannier-occ_up-pw2wan.json | 2 +- ...ki_dscf_Tr0-init-wannier-occ_up-w2kcp.json | 2 +- ...point_si_ki_dscf_Tr0-init-wannier-scf.json | 3 + ...ki_dscf_Tr0-init-wannier-scf_metadata.json | 2 +- ..._si_ki_dscf_Tr0-postproc-pdos-projwfc.json | 2 +- ...cf_Tr0-postproc-pdos-projwfc_metadata.json | 2 +- ...si_ki_dscf_Tr0-postproc-wannier-bands.json | 3 + ...f_Tr0-postproc-wannier-bands_metadata.json | 2 +- ..._Tr0-postproc-wannier-emp_down-pw2wan.json | 2 +- ...cf_Tr0-postproc-wannier-emp_up-pw2wan.json | 2 +- ..._si_ki_dscf_Tr0-postproc-wannier-nscf.json | 3 + ...cf_Tr0-postproc-wannier-nscf_metadata.json | 2 +- ..._Tr0-postproc-wannier-occ_down-pw2wan.json | 2 +- ...cf_Tr0-postproc-wannier-occ_up-pw2wan.json | 2 +- ...t_si_ki_dscf_Tr0-postproc-wannier-scf.json | 3 + ...scf_Tr0-postproc-wannier-scf_metadata.json | 2 +- .../test_wannierize_tio20-pdos-projwfc.json | 2 +- ...annierize_tio20-pdos-projwfc_metadata.json | 2 +- .../test_wannierize_tio20-wannier-bands.json | 3 + ...nnierize_tio20-wannier-bands_metadata.json | 2 +- ...t_wannierize_tio20-wannier-emp-pw2wan.json | 2 +- .../test_wannierize_tio20-wannier-nscf.json | 3 + ...annierize_tio20-wannier-nscf_metadata.json | 2 +- ...erize_tio20-wannier-occ_block1-pw2wan.json | 2 +- ...erize_tio20-wannier-occ_block2-pw2wan.json | 2 +- ...erize_tio20-wannier-occ_block3-pw2wan.json | 2 +- ...erize_tio20-wannier-occ_block4-pw2wan.json | 2 +- .../test_wannierize_tio20-wannier-scf.json | 3 + ...wannierize_tio20-wannier-scf_metadata.json | 2 +- ...torials-tutorial_2-2x2x2-pdos-projwfc.json | 2 +- ...utorial_2-2x2x2-pdos-projwfc_metadata.json | 2 +- ...orials-tutorial_2-2x2x2-wannier-bands.json | 3 + ...torial_2-2x2x2-wannier-bands_metadata.json | 2 +- ...s-tutorial_2-2x2x2-wannier-emp-pw2wan.json | 2 +- ...torials-tutorial_2-2x2x2-wannier-nscf.json | 3 + ...utorial_2-2x2x2-wannier-nscf_metadata.json | 2 +- ...s-tutorial_2-2x2x2-wannier-occ-pw2wan.json | 2 +- ...utorials-tutorial_2-2x2x2-wannier-scf.json | 3 + ...tutorial_2-2x2x2-wannier-scf_metadata.json | 2 +- ...torials-tutorial_2-4x4x4-pdos-projwfc.json | 2 +- ...utorial_2-4x4x4-pdos-projwfc_metadata.json | 2 +- ...orials-tutorial_2-4x4x4-wannier-bands.json | 3 + ...torial_2-4x4x4-wannier-bands_metadata.json | 2 +- ...s-tutorial_2-4x4x4-wannier-emp-pw2wan.json | 2 +- ...torials-tutorial_2-4x4x4-wannier-nscf.json | 3 + ...utorial_2-4x4x4-wannier-nscf_metadata.json | 2 +- ...s-tutorial_2-4x4x4-wannier-occ-pw2wan.json | 2 +- ...utorials-tutorial_2-4x4x4-wannier-scf.json | 3 + ...tutorial_2-4x4x4-wannier-scf_metadata.json | 2 +- ...torials-tutorial_2-8x8x8-pdos-projwfc.json | 2 +- ...utorial_2-8x8x8-pdos-projwfc_metadata.json | 2 +- ...orials-tutorial_2-8x8x8-wannier-bands.json | 3 + ...torial_2-8x8x8-wannier-bands_metadata.json | 2 +- ...s-tutorial_2-8x8x8-wannier-emp-pw2wan.json | 2 +- ...torials-tutorial_2-8x8x8-wannier-nscf.json | 3 + ...utorial_2-8x8x8-wannier-nscf_metadata.json | 2 +- ...s-tutorial_2-8x8x8-wannier-occ-pw2wan.json | 2 +- ...utorials-tutorial_2-8x8x8-wannier-scf.json | 3 + ...tutorial_2-8x8x8-wannier-scf_metadata.json | 2 +- .../tutorials-tutorial_2-calc_alpha-ki.json | 33040 +++++++-------- ...orial_2-calc_alpha-orbital_32-dft_n-1.json | 8438 ++-- ...orial_2-calc_alpha-orbital_33-dft_n+1.json | 8698 ++-- ...2-calc_alpha-orbital_33-dft_n+1_dummy.json | 8566 ++-- ...rial_2-calc_alpha-orbital_33-pz_print.json | 33032 +++++++-------- .../tutorials-tutorial_2-final-ki_final.json | 33292 ++++++++-------- .../tutorials-tutorial_2-init-dft_dummy.json | 8308 ++-- .../tutorials-tutorial_2-init-dft_init.json | 16698 ++++---- ...ls-tutorial_2-init-wannier-emp-pw2wan.json | 2 +- ...als-tutorial_2-init-wannier-emp-w2kcp.json | 2 +- ...utorials-tutorial_2-init-wannier-nscf.json | 3 + ...tutorial_2-init-wannier-nscf_metadata.json | 2 +- ...ls-tutorial_2-init-wannier-occ-pw2wan.json | 2 +- ...als-tutorial_2-init-wannier-occ-w2kcp.json | 2 +- ...tutorials-tutorial_2-init-wannier-scf.json | 3 + ...-tutorial_2-init-wannier-scf_metadata.json | 2 +- .../tutorials-tutorial_2-postproc-emp-ki.json | 5420 +-- .../tutorials-tutorial_2-postproc-occ-ki.json | 5458 +-- ...ials-tutorial_2-postproc-pdos-projwfc.json | 2 +- ...rial_2-postproc-pdos-projwfc_metadata.json | 2 +- ...als-tutorial_2-postproc-wannier-bands.json | 3 + ...ial_2-postproc-wannier-bands_metadata.json | 2 +- ...utorial_2-postproc-wannier-emp-pw2wan.json | 2 +- ...ials-tutorial_2-postproc-wannier-nscf.json | 3 + ...rial_2-postproc-wannier-nscf_metadata.json | 2 +- ...utorial_2-postproc-wannier-occ-pw2wan.json | 2 +- ...rials-tutorial_2-postproc-wannier-scf.json | 3 + ...orial_2-postproc-wannier-scf_metadata.json | 2 +- ...utorials-tutorial_3-dfpt-pdos-projwfc.json | 6 +- ...tutorial_3-dfpt-pdos-projwfc_metadata.json | 2 +- ...torials-tutorial_3-dfpt-wannier-bands.json | 7 +- ...utorial_3-dfpt-wannier-bands_metadata.json | 2 +- ...ls-tutorial_3-dfpt-wannier-emp-pw2wan.json | 2 +- ...utorials-tutorial_3-dfpt-wannier-nscf.json | 7 +- ...tutorial_3-dfpt-wannier-nscf_metadata.json | 2 +- ...rial_3-dfpt-wannier-occ_block1-pw2wan.json | 2 +- ...rial_3-dfpt-wannier-occ_block2-pw2wan.json | 2 +- ...rial_3-dfpt-wannier-occ_block3-pw2wan.json | 2 +- ...rial_3-dfpt-wannier-occ_block4-pw2wan.json | 2 +- ...tutorials-tutorial_3-dfpt-wannier-scf.json | 7 +- ...-tutorial_3-dfpt-wannier-scf_metadata.json | 2 +- .../tutorials-tutorial_3-dft_bands-bands.json | 4 +- ...s-tutorial_3-dft_bands-bands_metadata.json | 2 +- ...utorials-tutorial_3-dft_bands-projwfc.json | 4 +- ...tutorial_3-dft_bands-projwfc_metadata.json | 2 +- .../tutorials-tutorial_3-dft_bands-scf.json | 4 +- ...als-tutorial_3-dft_bands-scf_metadata.json | 2 +- .../tutorials-tutorial_3-pdos-projwfc.json | 6 +- ...ials-tutorial_3-pdos-projwfc_metadata.json | 2 +- .../tutorials-tutorial_3-wannier-bands.json | 7 +- ...als-tutorial_3-wannier-bands_metadata.json | 2 +- ...torials-tutorial_3-wannier-emp-pw2wan.json | 2 +- .../tutorials-tutorial_3-wannier-nscf.json | 7 +- ...ials-tutorial_3-wannier-nscf_metadata.json | 2 +- ...-tutorial_3-wannier-occ_block1-pw2wan.json | 2 +- ...-tutorial_3-wannier-occ_block2-pw2wan.json | 2 +- ...-tutorial_3-wannier-occ_block3-pw2wan.json | 2 +- ...-tutorial_3-wannier-occ_block4-pw2wan.json | 2 +- .../tutorials-tutorial_3-wannier-scf.json | 7 +- ...rials-tutorial_3-wannier-scf_metadata.json | 2 +- ...rial_4-ecutwfc_20d0-cell_size_1d0-dft.json | 4 +- ...rial_4-ecutwfc_20d0-cell_size_1d1-dft.json | 4 +- ...rial_4-ecutwfc_20d0-cell_size_1d2-dft.json | 4 +- ...rial_4-ecutwfc_20d0-cell_size_1d3-dft.json | 4 +- ...rial_4-ecutwfc_30d0-cell_size_1d0-dft.json | 4 +- ...rial_4-ecutwfc_30d0-cell_size_1d1-dft.json | 4 +- ...rial_4-ecutwfc_30d0-cell_size_1d2-dft.json | 4 +- ...rial_4-ecutwfc_30d0-cell_size_1d3-dft.json | 4 +- ...rial_4-ecutwfc_40d0-cell_size_1d0-dft.json | 4 +- ...rial_4-ecutwfc_40d0-cell_size_1d1-dft.json | 4 +- ...rial_4-ecutwfc_40d0-cell_size_1d2-dft.json | 4 +- ...rial_4-ecutwfc_40d0-cell_size_1d3-dft.json | 4 +- ...rial_4-ecutwfc_50d0-cell_size_1d0-dft.json | 4 +- ...rial_4-ecutwfc_50d0-cell_size_1d1-dft.json | 4 +- ...rial_4-ecutwfc_50d0-cell_size_1d2-dft.json | 4 +- ...rial_4-ecutwfc_50d0-cell_size_1d3-dft.json | 4 +- ...rial_4-ecutwfc_60d0-cell_size_1d0-dft.json | 4 +- ...rial_4-ecutwfc_60d0-cell_size_1d1-dft.json | 4 +- ...rial_4-ecutwfc_60d0-cell_size_1d2-dft.json | 4 +- ...rial_4-ecutwfc_60d0-cell_size_1d3-dft.json | 4 +- tutorials/tutorial_2/si.json | 2 +- 290 files changed, 80975 insertions(+), 80837 deletions(-) delete mode 100644 tests/benchmarks/test_dftph_tio20-ph_metadata.json diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin1.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin1.json index d1c8c705d..2de2ac483 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin1.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin1.json @@ -9,8 +9,8 @@ "nbnd": 5, "ecutrho": 80.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin2.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin2.json index 2a385234d..2070d2ed1 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin2.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin2.json @@ -11,8 +11,8 @@ "nbnd": 5, "ecutrho": 80.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin2_dummy.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin2_dummy.json index 1887dc683..e5fcef54c 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin2_dummy.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin2_dummy.json @@ -11,8 +11,8 @@ "nbnd": 5, "ecutrho": 80.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin1.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin1.json index e0f554452..c82709d1d 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin1.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin1.json @@ -9,8 +9,8 @@ "nbnd": 5, "ecutrho": 80.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin2.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin2.json index 4ba60b338..ff86546cc 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin2.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin2.json @@ -11,8 +11,8 @@ "nbnd": 5, "ecutrho": 80.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin2_dummy.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin2_dummy.json index 03febfa01..c360c10fd 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin2_dummy.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin2_dummy.json @@ -11,8 +11,8 @@ "nbnd": 5, "ecutrho": 80.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin1.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin1.json index edf3c2f88..b856cfa80 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin1.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin1.json @@ -9,8 +9,8 @@ "nbnd": 5, "ecutrho": 80.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin2.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin2.json index 92ae29089..47c9d5312 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin2.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin2.json @@ -11,8 +11,8 @@ "nbnd": 5, "ecutrho": 80.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin2_dummy.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin2_dummy.json index bbc4e9f34..2d6b7f41f 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin2_dummy.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin2_dummy.json @@ -11,8 +11,8 @@ "nbnd": 5, "ecutrho": 80.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin1.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin1.json index 0018f47ed..17b7a83d8 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin1.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin1.json @@ -9,8 +9,8 @@ "nbnd": 5, "ecutrho": 120.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin2.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin2.json index 1d8bfd56d..7c86cb027 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin2.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin2.json @@ -11,8 +11,8 @@ "nbnd": 5, "ecutrho": 120.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin2_dummy.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin2_dummy.json index e0b2aace9..93a04388d 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin2_dummy.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin2_dummy.json @@ -11,8 +11,8 @@ "nbnd": 5, "ecutrho": 120.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin1.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin1.json index 80a66b4d2..3757d8517 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin1.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin1.json @@ -9,8 +9,8 @@ "nbnd": 5, "ecutrho": 120.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin2.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin2.json index 87edefacc..e2ae0d322 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin2.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin2.json @@ -11,8 +11,8 @@ "nbnd": 5, "ecutrho": 120.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin2_dummy.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin2_dummy.json index 2b9aa05d6..9a4f844fc 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin2_dummy.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin2_dummy.json @@ -11,8 +11,8 @@ "nbnd": 5, "ecutrho": 120.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d2-dft_nspin1.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d2-dft_nspin1.json index 7fd2d4c7b..78baff876 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d2-dft_nspin1.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d2-dft_nspin1.json @@ -9,8 +9,8 @@ "nbnd": 5, "ecutrho": 120.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d2-dft_nspin2.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d2-dft_nspin2.json index 0423c7468..3f5415e46 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d2-dft_nspin2.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d2-dft_nspin2.json @@ -11,8 +11,8 @@ "nbnd": 5, "ecutrho": 120.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d2-dft_nspin2_dummy.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d2-dft_nspin2_dummy.json index ffd7479ef..d2b879884 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d2-dft_nspin2_dummy.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d2-dft_nspin2_dummy.json @@ -11,8 +11,8 @@ "nbnd": 5, "ecutrho": 120.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin1.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin1.json index 7a79c302e..4af50316c 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin1.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin1.json @@ -9,8 +9,8 @@ "nbnd": 5, "ecutrho": 160.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin2.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin2.json index 3bdf260fd..e2676acb2 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin2.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin2.json @@ -11,8 +11,8 @@ "nbnd": 5, "ecutrho": 160.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin2_dummy.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin2_dummy.json index a1776b639..1cd144334 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin2_dummy.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin2_dummy.json @@ -11,8 +11,8 @@ "nbnd": 5, "ecutrho": 160.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin1.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin1.json index b0ad64511..640d3d8df 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin1.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin1.json @@ -9,8 +9,8 @@ "nbnd": 5, "ecutrho": 160.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin2.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin2.json index a4efdb4f6..89ddf0c70 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin2.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin2.json @@ -11,8 +11,8 @@ "nbnd": 5, "ecutrho": 160.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin2_dummy.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin2_dummy.json index 2a281e8a3..806411a5b 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin2_dummy.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin2_dummy.json @@ -11,8 +11,8 @@ "nbnd": 5, "ecutrho": 160.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin1.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin1.json index f0912fdad..54f219cf9 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin1.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin1.json @@ -9,8 +9,8 @@ "nbnd": 5, "ecutrho": 160.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin2.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin2.json index af39d4bcb..99b783215 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin2.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin2.json @@ -11,8 +11,8 @@ "nbnd": 5, "ecutrho": 160.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin2_dummy.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin2_dummy.json index a3cea3d77..672c71a28 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin2_dummy.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin2_dummy.json @@ -11,8 +11,8 @@ "nbnd": 5, "ecutrho": 160.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_dftph_tio20-ph_metadata.json b/tests/benchmarks/test_dftph_tio20-ph_metadata.json deleted file mode 100644 index b2b7dcd41..000000000 --- a/tests/benchmarks/test_dftph_tio20-ph_metadata.json +++ /dev/null @@ -1 +0,0 @@ -{"output_files": ["TMP/_ph0/kc.phsave/control_ph.xml", "TMP/_ph0/kc.phsave/dynmat.1.0.xml", "TMP/_ph0/kc.phsave/dynmat.1.1.xml", "TMP/_ph0/kc.phsave/dynmat.1.10.xml", "TMP/_ph0/kc.phsave/dynmat.1.11.xml", "TMP/_ph0/kc.phsave/dynmat.1.12.xml", "TMP/_ph0/kc.phsave/dynmat.1.13.xml", "TMP/_ph0/kc.phsave/dynmat.1.2.xml", "TMP/_ph0/kc.phsave/dynmat.1.3.xml", "TMP/_ph0/kc.phsave/dynmat.1.4.xml", "TMP/_ph0/kc.phsave/dynmat.1.5.xml", "TMP/_ph0/kc.phsave/dynmat.1.6.xml", "TMP/_ph0/kc.phsave/dynmat.1.7.xml", "TMP/_ph0/kc.phsave/dynmat.1.8.xml", "TMP/_ph0/kc.phsave/dynmat.1.9.xml", "TMP/_ph0/kc.phsave/patterns.1.xml", "TMP/_ph0/kc.phsave/status_run.xml", "TMP/_ph0/kc.phsave/tensors.xml", "ph.pho", "tio2.dynG"]} \ No newline at end of file diff --git a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-final-ki_final.json b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-final-ki_final.json index c0211ba80..9eb396720 100644 --- a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-final-ki_final.json +++ b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-final-ki_final.json @@ -14,8 +14,8 @@ "ecutwfc": 40.0, "nbnd": 104, "pseudopotentials": { - "As": "As_ONCV_PBE-1.0.upf", - "Ga": "Ga_ONCV_PBE-1.0.upf" + "Ga": "Ga_ONCV_PBE-1.0.upf", + "As": "As_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../pseudos/sg15_v1.0/pbe" diff --git a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-dft_dummy.json b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-dft_dummy.json index a6e6037be..82896865f 100644 --- a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-dft_dummy.json +++ b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-dft_dummy.json @@ -12,8 +12,8 @@ "neldw": 72, "ecutwfc": 40.0, "pseudopotentials": { - "As": "As_ONCV_PBE-1.0.upf", - "Ga": "Ga_ONCV_PBE-1.0.upf" + "Ga": "Ga_ONCV_PBE-1.0.upf", + "As": "As_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../pseudos/sg15_v1.0/pbe" diff --git a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-dft_init.json b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-dft_init.json index b4132c71f..a8b04db3d 100644 --- a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-dft_init.json +++ b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-dft_init.json @@ -13,8 +13,8 @@ "ecutwfc": 40.0, "nbnd": 104, "pseudopotentials": { - "As": "As_ONCV_PBE-1.0.upf", - "Ga": "Ga_ONCV_PBE-1.0.upf" + "Ga": "Ga_ONCV_PBE-1.0.upf", + "As": "As_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../pseudos/sg15_v1.0/pbe" diff --git a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-emp-pw2wan.json b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-emp-pw2wan.json index 760ad4c61..79daca9df 100644 --- a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-emp-pw2wan.json +++ b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-emp-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "__koopmans_name__": "PW2WannierSettingsDict", "__koopmans_module__": "koopmans.settings._pw2wannier" diff --git a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-emp-w2kcp.json b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-emp-w2kcp.json index 56f800828..de83cd406 100644 --- a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-emp-w2kcp.json +++ b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-emp-w2kcp.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "__koopmans_name__": "Wann2KCPSettingsDict", "__koopmans_module__": "koopmans.settings._wann2kcp" diff --git a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-nscf.json b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-nscf.json index 4390cc74d..bacd5905d 100644 --- a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-nscf.json +++ b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-nscf.json @@ -1,6 +1,9 @@ { "_parameters": { "calculation": "nscf", + "outdir": { + "__path__": "../TMP" + }, "conv_thr": 3.6000000000000005e-08, "nbnd": 45, "tot_charge": 0, @@ -14,8 +17,8 @@ 2 ], "pseudopotentials": { - "As": "As_ONCV_PBE-1.0.upf", - "Ga": "Ga_ONCV_PBE-1.0.upf" + "Ga": "Ga_ONCV_PBE-1.0.upf", + "As": "As_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.0/pbe" diff --git a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-nscf_metadata.json b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-nscf_metadata.json index 533c63a7e..e901e0a60 100644 --- a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-nscf_metadata.json +++ b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-nscf_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc.save/As_ONCV_PBE-1.0.upf", "TMP/kc.save/Ga_ONCV_PBE-1.0.upf", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfc1.dat", "TMP/kc.save/wfc2.dat", "TMP/kc.save/wfc3.dat", "TMP/kc.save/wfc4.dat", "TMP/kc.save/wfc5.dat", "TMP/kc.save/wfc6.dat", "TMP/kc.save/wfc7.dat", "TMP/kc.save/wfc8.dat", "TMP/kc.xml", "nscf.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc.save/As_ONCV_PBE-1.0.upf", "../TMP/kc.save/Ga_ONCV_PBE-1.0.upf", "../TMP/kc.save/data-file-schema.xml", "../TMP/kc.save/wfc1.dat", "../TMP/kc.save/wfc2.dat", "../TMP/kc.save/wfc3.dat", "../TMP/kc.save/wfc4.dat", "../TMP/kc.save/wfc5.dat", "../TMP/kc.save/wfc6.dat", "../TMP/kc.save/wfc7.dat", "../TMP/kc.save/wfc8.dat", "../TMP/kc.xml", "nscf.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-occ_block1-pw2wan.json b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-occ_block1-pw2wan.json index e8d620a8a..b280e84e0 100644 --- a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-occ_block1-pw2wan.json +++ b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-occ_block1-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "__koopmans_name__": "PW2WannierSettingsDict", "__koopmans_module__": "koopmans.settings._pw2wannier" diff --git a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-occ_block1-w2kcp.json b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-occ_block1-w2kcp.json index 417f06703..bf42e637c 100644 --- a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-occ_block1-w2kcp.json +++ b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-occ_block1-w2kcp.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "__koopmans_name__": "Wann2KCPSettingsDict", "__koopmans_module__": "koopmans.settings._wann2kcp" diff --git a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-occ_block2-pw2wan.json b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-occ_block2-pw2wan.json index cbe032e06..c90010606 100644 --- a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-occ_block2-pw2wan.json +++ b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-occ_block2-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "__koopmans_name__": "PW2WannierSettingsDict", "__koopmans_module__": "koopmans.settings._pw2wannier" diff --git a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-occ_block2-w2kcp.json b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-occ_block2-w2kcp.json index 2ba9a441d..5395a9572 100644 --- a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-occ_block2-w2kcp.json +++ b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-occ_block2-w2kcp.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "__koopmans_name__": "Wann2KCPSettingsDict", "__koopmans_module__": "koopmans.settings._wann2kcp" diff --git a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-scf.json b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-scf.json index 470c516b0..15dc5c686 100644 --- a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-scf.json +++ b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-scf.json @@ -1,5 +1,8 @@ { "_parameters": { + "outdir": { + "__path__": "../TMP" + }, "conv_thr": 3.6000000000000005e-08, "tot_charge": 0, "ecutwfc": 40.0, @@ -10,8 +13,8 @@ 2 ], "pseudopotentials": { - "As": "As_ONCV_PBE-1.0.upf", - "Ga": "Ga_ONCV_PBE-1.0.upf" + "Ga": "Ga_ONCV_PBE-1.0.upf", + "As": "As_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.0/pbe" diff --git a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-scf_metadata.json b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-scf_metadata.json index 7ce1de654..afa6536c5 100644 --- a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-scf_metadata.json +++ b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-scf_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc.save/As_ONCV_PBE-1.0.upf", "TMP/kc.save/Ga_ONCV_PBE-1.0.upf", "TMP/kc.save/charge-density.dat", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfc1.dat", "TMP/kc.save/wfc2.dat", "TMP/kc.save/wfc3.dat", "TMP/kc.xml", "scf.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc.save/As_ONCV_PBE-1.0.upf", "../TMP/kc.save/Ga_ONCV_PBE-1.0.upf", "../TMP/kc.save/charge-density.dat", "../TMP/kc.save/data-file-schema.xml", "../TMP/kc.save/wfc1.dat", "../TMP/kc.save/wfc2.dat", "../TMP/kc.save/wfc3.dat", "../TMP/kc.xml", "scf.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-bands.json b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-bands.json index 79796169e..6bd9d0d34 100644 --- a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-bands.json +++ b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-bands.json @@ -1,6 +1,9 @@ { "_parameters": { "calculation": "bands", + "outdir": { + "__path__": "../TMP" + }, "prefix": "kc_bands", "conv_thr": 3.6000000000000005e-08, "nbnd": 45, @@ -339,8 +342,8 @@ "__ase_objtype__": "bandpath" }, "pseudopotentials": { - "As": "As_ONCV_PBE-1.0.upf", - "Ga": "Ga_ONCV_PBE-1.0.upf" + "Ga": "Ga_ONCV_PBE-1.0.upf", + "As": "As_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.0/pbe" diff --git a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-bands_metadata.json b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-bands_metadata.json index 217c08184..76ecc2a57 100644 --- a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-bands_metadata.json +++ b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-bands_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc_bands.save/As_ONCV_PBE-1.0.upf", "TMP/kc_bands.save/Ga_ONCV_PBE-1.0.upf", "TMP/kc_bands.save/data-file-schema.xml", "TMP/kc_bands.save/wfc1.dat", "TMP/kc_bands.save/wfc10.dat", "TMP/kc_bands.save/wfc11.dat", "TMP/kc_bands.save/wfc12.dat", "TMP/kc_bands.save/wfc13.dat", "TMP/kc_bands.save/wfc14.dat", "TMP/kc_bands.save/wfc15.dat", "TMP/kc_bands.save/wfc16.dat", "TMP/kc_bands.save/wfc17.dat", "TMP/kc_bands.save/wfc18.dat", "TMP/kc_bands.save/wfc19.dat", "TMP/kc_bands.save/wfc2.dat", "TMP/kc_bands.save/wfc20.dat", "TMP/kc_bands.save/wfc21.dat", "TMP/kc_bands.save/wfc22.dat", "TMP/kc_bands.save/wfc23.dat", "TMP/kc_bands.save/wfc24.dat", "TMP/kc_bands.save/wfc25.dat", "TMP/kc_bands.save/wfc26.dat", "TMP/kc_bands.save/wfc27.dat", "TMP/kc_bands.save/wfc28.dat", "TMP/kc_bands.save/wfc29.dat", "TMP/kc_bands.save/wfc3.dat", "TMP/kc_bands.save/wfc30.dat", "TMP/kc_bands.save/wfc31.dat", "TMP/kc_bands.save/wfc32.dat", "TMP/kc_bands.save/wfc33.dat", "TMP/kc_bands.save/wfc34.dat", "TMP/kc_bands.save/wfc35.dat", "TMP/kc_bands.save/wfc36.dat", "TMP/kc_bands.save/wfc37.dat", "TMP/kc_bands.save/wfc38.dat", "TMP/kc_bands.save/wfc39.dat", "TMP/kc_bands.save/wfc4.dat", "TMP/kc_bands.save/wfc40.dat", "TMP/kc_bands.save/wfc41.dat", "TMP/kc_bands.save/wfc42.dat", "TMP/kc_bands.save/wfc43.dat", "TMP/kc_bands.save/wfc44.dat", "TMP/kc_bands.save/wfc45.dat", "TMP/kc_bands.save/wfc46.dat", "TMP/kc_bands.save/wfc47.dat", "TMP/kc_bands.save/wfc48.dat", "TMP/kc_bands.save/wfc49.dat", "TMP/kc_bands.save/wfc5.dat", "TMP/kc_bands.save/wfc50.dat", "TMP/kc_bands.save/wfc51.dat", "TMP/kc_bands.save/wfc52.dat", "TMP/kc_bands.save/wfc53.dat", "TMP/kc_bands.save/wfc54.dat", "TMP/kc_bands.save/wfc55.dat", "TMP/kc_bands.save/wfc56.dat", "TMP/kc_bands.save/wfc57.dat", "TMP/kc_bands.save/wfc58.dat", "TMP/kc_bands.save/wfc59.dat", "TMP/kc_bands.save/wfc6.dat", "TMP/kc_bands.save/wfc60.dat", "TMP/kc_bands.save/wfc61.dat", "TMP/kc_bands.save/wfc62.dat", "TMP/kc_bands.save/wfc63.dat", "TMP/kc_bands.save/wfc64.dat", "TMP/kc_bands.save/wfc65.dat", "TMP/kc_bands.save/wfc66.dat", "TMP/kc_bands.save/wfc67.dat", "TMP/kc_bands.save/wfc68.dat", "TMP/kc_bands.save/wfc69.dat", "TMP/kc_bands.save/wfc7.dat", "TMP/kc_bands.save/wfc70.dat", "TMP/kc_bands.save/wfc71.dat", "TMP/kc_bands.save/wfc8.dat", "TMP/kc_bands.save/wfc9.dat", "TMP/kc_bands.xml", "bands.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc_bands.save/As_ONCV_PBE-1.0.upf", "../TMP/kc_bands.save/Ga_ONCV_PBE-1.0.upf", "../TMP/kc_bands.save/data-file-schema.xml", "../TMP/kc_bands.save/wfc1.dat", "../TMP/kc_bands.save/wfc10.dat", "../TMP/kc_bands.save/wfc11.dat", "../TMP/kc_bands.save/wfc12.dat", "../TMP/kc_bands.save/wfc13.dat", "../TMP/kc_bands.save/wfc14.dat", "../TMP/kc_bands.save/wfc15.dat", "../TMP/kc_bands.save/wfc16.dat", "../TMP/kc_bands.save/wfc17.dat", "../TMP/kc_bands.save/wfc18.dat", "../TMP/kc_bands.save/wfc19.dat", "../TMP/kc_bands.save/wfc2.dat", "../TMP/kc_bands.save/wfc20.dat", "../TMP/kc_bands.save/wfc21.dat", "../TMP/kc_bands.save/wfc22.dat", "../TMP/kc_bands.save/wfc23.dat", "../TMP/kc_bands.save/wfc24.dat", "../TMP/kc_bands.save/wfc25.dat", "../TMP/kc_bands.save/wfc26.dat", "../TMP/kc_bands.save/wfc27.dat", "../TMP/kc_bands.save/wfc28.dat", "../TMP/kc_bands.save/wfc29.dat", "../TMP/kc_bands.save/wfc3.dat", "../TMP/kc_bands.save/wfc30.dat", "../TMP/kc_bands.save/wfc31.dat", "../TMP/kc_bands.save/wfc32.dat", "../TMP/kc_bands.save/wfc33.dat", "../TMP/kc_bands.save/wfc34.dat", "../TMP/kc_bands.save/wfc35.dat", "../TMP/kc_bands.save/wfc36.dat", "../TMP/kc_bands.save/wfc37.dat", "../TMP/kc_bands.save/wfc38.dat", "../TMP/kc_bands.save/wfc39.dat", "../TMP/kc_bands.save/wfc4.dat", "../TMP/kc_bands.save/wfc40.dat", "../TMP/kc_bands.save/wfc41.dat", "../TMP/kc_bands.save/wfc42.dat", "../TMP/kc_bands.save/wfc43.dat", "../TMP/kc_bands.save/wfc44.dat", "../TMP/kc_bands.save/wfc45.dat", "../TMP/kc_bands.save/wfc46.dat", "../TMP/kc_bands.save/wfc47.dat", "../TMP/kc_bands.save/wfc48.dat", "../TMP/kc_bands.save/wfc49.dat", "../TMP/kc_bands.save/wfc5.dat", "../TMP/kc_bands.save/wfc50.dat", "../TMP/kc_bands.save/wfc51.dat", "../TMP/kc_bands.save/wfc52.dat", "../TMP/kc_bands.save/wfc53.dat", "../TMP/kc_bands.save/wfc54.dat", "../TMP/kc_bands.save/wfc55.dat", "../TMP/kc_bands.save/wfc56.dat", "../TMP/kc_bands.save/wfc57.dat", "../TMP/kc_bands.save/wfc58.dat", "../TMP/kc_bands.save/wfc59.dat", "../TMP/kc_bands.save/wfc6.dat", "../TMP/kc_bands.save/wfc60.dat", "../TMP/kc_bands.save/wfc61.dat", "../TMP/kc_bands.save/wfc62.dat", "../TMP/kc_bands.save/wfc63.dat", "../TMP/kc_bands.save/wfc64.dat", "../TMP/kc_bands.save/wfc65.dat", "../TMP/kc_bands.save/wfc66.dat", "../TMP/kc_bands.save/wfc67.dat", "../TMP/kc_bands.save/wfc68.dat", "../TMP/kc_bands.save/wfc69.dat", "../TMP/kc_bands.save/wfc7.dat", "../TMP/kc_bands.save/wfc70.dat", "../TMP/kc_bands.save/wfc71.dat", "../TMP/kc_bands.save/wfc8.dat", "../TMP/kc_bands.save/wfc9.dat", "../TMP/kc_bands.xml", "bands.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-emp-pw2wan.json b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-emp-pw2wan.json index 760ad4c61..79daca9df 100644 --- a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-emp-pw2wan.json +++ b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-emp-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "__koopmans_name__": "PW2WannierSettingsDict", "__koopmans_module__": "koopmans.settings._pw2wannier" diff --git a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-nscf.json b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-nscf.json index d20d0b64b..bec396c48 100644 --- a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-nscf.json +++ b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-nscf.json @@ -1,6 +1,9 @@ { "_parameters": { "calculation": "nscf", + "outdir": { + "__path__": "../TMP" + }, "conv_thr": 3.6000000000000005e-08, "nbnd": 45, "tot_charge": 0, @@ -14,8 +17,8 @@ 8 ], "pseudopotentials": { - "As": "As_ONCV_PBE-1.0.upf", - "Ga": "Ga_ONCV_PBE-1.0.upf" + "Ga": "Ga_ONCV_PBE-1.0.upf", + "As": "As_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.0/pbe" diff --git a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-nscf_metadata.json b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-nscf_metadata.json index bae5cb225..dcec57708 100644 --- a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-nscf_metadata.json +++ b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-nscf_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc.save/As_ONCV_PBE-1.0.upf", "TMP/kc.save/Ga_ONCV_PBE-1.0.upf", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfc1.dat", "TMP/kc.save/wfc10.dat", "TMP/kc.save/wfc100.dat", "TMP/kc.save/wfc101.dat", "TMP/kc.save/wfc102.dat", "TMP/kc.save/wfc103.dat", "TMP/kc.save/wfc104.dat", "TMP/kc.save/wfc105.dat", "TMP/kc.save/wfc106.dat", "TMP/kc.save/wfc107.dat", "TMP/kc.save/wfc108.dat", "TMP/kc.save/wfc109.dat", "TMP/kc.save/wfc11.dat", "TMP/kc.save/wfc110.dat", "TMP/kc.save/wfc111.dat", "TMP/kc.save/wfc112.dat", "TMP/kc.save/wfc113.dat", "TMP/kc.save/wfc114.dat", "TMP/kc.save/wfc115.dat", "TMP/kc.save/wfc116.dat", "TMP/kc.save/wfc117.dat", "TMP/kc.save/wfc118.dat", "TMP/kc.save/wfc119.dat", "TMP/kc.save/wfc12.dat", "TMP/kc.save/wfc120.dat", "TMP/kc.save/wfc121.dat", "TMP/kc.save/wfc122.dat", "TMP/kc.save/wfc123.dat", "TMP/kc.save/wfc124.dat", "TMP/kc.save/wfc125.dat", "TMP/kc.save/wfc126.dat", "TMP/kc.save/wfc127.dat", "TMP/kc.save/wfc128.dat", "TMP/kc.save/wfc129.dat", "TMP/kc.save/wfc13.dat", "TMP/kc.save/wfc130.dat", "TMP/kc.save/wfc131.dat", "TMP/kc.save/wfc132.dat", "TMP/kc.save/wfc133.dat", "TMP/kc.save/wfc134.dat", "TMP/kc.save/wfc135.dat", "TMP/kc.save/wfc136.dat", "TMP/kc.save/wfc137.dat", "TMP/kc.save/wfc138.dat", "TMP/kc.save/wfc139.dat", "TMP/kc.save/wfc14.dat", 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"../TMP/kc.save/wfc87.dat", "../TMP/kc.save/wfc88.dat", "../TMP/kc.save/wfc89.dat", "../TMP/kc.save/wfc9.dat", "../TMP/kc.save/wfc90.dat", "../TMP/kc.save/wfc91.dat", "../TMP/kc.save/wfc92.dat", "../TMP/kc.save/wfc93.dat", "../TMP/kc.save/wfc94.dat", "../TMP/kc.save/wfc95.dat", "../TMP/kc.save/wfc96.dat", "../TMP/kc.save/wfc97.dat", "../TMP/kc.save/wfc98.dat", "../TMP/kc.save/wfc99.dat", "../TMP/kc.xml", "nscf.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-occ_block1-pw2wan.json b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-occ_block1-pw2wan.json index e8d620a8a..b280e84e0 100644 --- a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-occ_block1-pw2wan.json +++ b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-occ_block1-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "__koopmans_name__": "PW2WannierSettingsDict", "__koopmans_module__": "koopmans.settings._pw2wannier" diff --git a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-occ_block2-pw2wan.json b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-occ_block2-pw2wan.json index cbe032e06..c90010606 100644 --- a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-occ_block2-pw2wan.json +++ b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-occ_block2-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "__koopmans_name__": "PW2WannierSettingsDict", "__koopmans_module__": "koopmans.settings._pw2wannier" diff --git a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-scf.json b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-scf.json index 470c516b0..15dc5c686 100644 --- a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-scf.json +++ b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-scf.json @@ -1,5 +1,8 @@ { "_parameters": { + "outdir": { + "__path__": "../TMP" + }, "conv_thr": 3.6000000000000005e-08, "tot_charge": 0, "ecutwfc": 40.0, @@ -10,8 +13,8 @@ 2 ], "pseudopotentials": { - "As": "As_ONCV_PBE-1.0.upf", - "Ga": "Ga_ONCV_PBE-1.0.upf" + "Ga": "Ga_ONCV_PBE-1.0.upf", + "As": "As_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.0/pbe" diff --git a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-scf_metadata.json b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-scf_metadata.json index 7ce1de654..afa6536c5 100644 --- a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-scf_metadata.json +++ b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-scf_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc.save/As_ONCV_PBE-1.0.upf", "TMP/kc.save/Ga_ONCV_PBE-1.0.upf", "TMP/kc.save/charge-density.dat", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfc1.dat", "TMP/kc.save/wfc2.dat", "TMP/kc.save/wfc3.dat", "TMP/kc.xml", "scf.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc.save/As_ONCV_PBE-1.0.upf", "../TMP/kc.save/Ga_ONCV_PBE-1.0.upf", "../TMP/kc.save/charge-density.dat", "../TMP/kc.save/data-file-schema.xml", "../TMP/kc.save/wfc1.dat", "../TMP/kc.save/wfc2.dat", "../TMP/kc.save/wfc3.dat", "../TMP/kc.xml", "scf.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-ki.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-ki.json index fcc2d5b06..e9ec7444e 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-ki.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-ki.json @@ -13,8 +13,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_4-dft_n-1.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_4-dft_n-1.json index 3577d4b75..44878b4ac 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_4-dft_n-1.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_4-dft_n-1.json @@ -12,8 +12,8 @@ "neldw": 4, "ecutwfc": 20.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_5-dft_n+1.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_5-dft_n+1.json index 347833daa..2652d7957 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_5-dft_n+1.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_5-dft_n+1.json @@ -12,8 +12,8 @@ "neldw": 4, "ecutwfc": 20.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_5-dft_n+1_dummy.json index b0f2cdfbe..5f7965364 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_5-dft_n+1_dummy.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_5-dft_n+1_dummy.json @@ -12,8 +12,8 @@ "neldw": 4, "ecutwfc": 20.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_5-pz_print.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_5-pz_print.json index 9388dad3e..923b2cb32 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_5-pz_print.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_5-pz_print.json @@ -13,8 +13,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin1.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin1.json index 7cc4f3ef2..85146c154 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin1.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin1.json @@ -11,8 +11,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin1_dummy.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin1_dummy.json index 3c99aa08d..009a05d3d 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin1_dummy.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin1_dummy.json @@ -11,8 +11,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin2.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin2.json index 017a53727..8971ca77e 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin2.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin2.json @@ -13,8 +13,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin2_dummy.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin2_dummy.json index f8f185722..1915d0ddc 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin2_dummy.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin2_dummy.json @@ -13,8 +13,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-orbital_5-dft_n+1.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-orbital_5-dft_n+1.json index 1a4b431a0..73595a144 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-orbital_5-dft_n+1.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-orbital_5-dft_n+1.json @@ -12,8 +12,8 @@ "neldw": 4, "ecutwfc": 20.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-orbital_5-dft_n+1_dummy.json index 44f32035b..4d2463062 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-orbital_5-dft_n+1_dummy.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-orbital_5-dft_n+1_dummy.json @@ -12,8 +12,8 @@ "neldw": 4, "ecutwfc": 20.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-orbital_5-pz_print.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-orbital_5-pz_print.json index 9a2a8f776..542696e89 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-orbital_5-pz_print.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-orbital_5-pz_print.json @@ -13,8 +13,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-final-ki_final.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-final-ki_final.json index f1dc260ac..7718c8a40 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-final-ki_final.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-final-ki_final.json @@ -14,8 +14,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-dft_init_nspin1.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-dft_init_nspin1.json index 40430e965..8c7956940 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-dft_init_nspin1.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-dft_init_nspin1.json @@ -11,8 +11,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-dft_init_nspin2.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-dft_init_nspin2.json index 7ad21a47d..3bdda939b 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-dft_init_nspin2.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-dft_init_nspin2.json @@ -13,8 +13,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-dft_init_nspin2_dummy.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-dft_init_nspin2_dummy.json index 29344e259..459e00b8e 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-dft_init_nspin2_dummy.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-dft_init_nspin2_dummy.json @@ -13,8 +13,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-pz_innerloop_init.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-pz_innerloop_init.json index 64deba3c8..9757e49bc 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-pz_innerloop_init.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-pz_innerloop_init.json @@ -13,8 +13,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-kipz.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-kipz.json index 79a8cba3f..7be53760c 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-kipz.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-kipz.json @@ -13,8 +13,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-orbital_4-kipz_n-1.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-orbital_4-kipz_n-1.json index 560f1557e..f2af9942f 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-orbital_4-kipz_n-1.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-orbital_4-kipz_n-1.json @@ -12,8 +12,8 @@ "neldw": 4, "ecutwfc": 20.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-orbital_5-dft_n+1_dummy.json index a016bfe8d..02e935c25 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-orbital_5-dft_n+1_dummy.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-orbital_5-dft_n+1_dummy.json @@ -12,8 +12,8 @@ "neldw": 4, "ecutwfc": 20.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-orbital_5-kipz_n+1.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-orbital_5-kipz_n+1.json index b2237ae11..5eac13640 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-orbital_5-kipz_n+1.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-orbital_5-kipz_n+1.json @@ -12,8 +12,8 @@ "neldw": 4, "ecutwfc": 20.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-orbital_5-kipz_print.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-orbital_5-kipz_print.json index 1675336c9..32c6f95be 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-orbital_5-kipz_print.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-orbital_5-kipz_print.json @@ -13,8 +13,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin1.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin1.json index 232aac9bb..990254aeb 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin1.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin1.json @@ -11,8 +11,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin1_dummy.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin1_dummy.json index aaac1df80..5b764d076 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin1_dummy.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin1_dummy.json @@ -11,8 +11,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin2.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin2.json index 6c8dcf0c7..c67eb3662 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin2.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin2.json @@ -13,8 +13,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin2_dummy.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin2_dummy.json index 47daa87dd..2a713c41a 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin2_dummy.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin2_dummy.json @@ -13,8 +13,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-orbital_4-kipz_n-1.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-orbital_4-kipz_n-1.json index 2cd41ffcb..ca020bf38 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-orbital_4-kipz_n-1.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-orbital_4-kipz_n-1.json @@ -12,8 +12,8 @@ "neldw": 4, "ecutwfc": 20.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-orbital_5-kipz_n+1.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-orbital_5-kipz_n+1.json index 0ed9b47ae..65215335c 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-orbital_5-kipz_n+1.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-orbital_5-kipz_n+1.json @@ -12,8 +12,8 @@ "neldw": 4, "ecutwfc": 20.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-orbital_5-kipz_print.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-orbital_5-kipz_print.json index 3519f7c7b..3509032f0 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-orbital_5-kipz_print.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-orbital_5-kipz_print.json @@ -13,8 +13,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-final-kipz_final.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-final-kipz_final.json index b7eef5e9d..25819d74a 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-final-kipz_final.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-final-kipz_final.json @@ -14,8 +14,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-pkipz-final-pkipz_final.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-pkipz-final-pkipz_final.json index b49042579..858f9b379 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-pkipz-final-pkipz_final.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-pkipz-final-pkipz_final.json @@ -14,8 +14,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-ki.json b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-ki.json index 4f185854f..f78cade40 100644 --- a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-ki.json +++ b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-ki.json @@ -13,8 +13,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-orbital_4-dft_n-1.json index 4fb0b0a6b..0b1bc4815 100644 --- a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-orbital_4-dft_n-1.json +++ b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-orbital_4-dft_n-1.json @@ -12,8 +12,8 @@ "neldw": 4, "ecutwfc": 20.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-orbital_5-dft_n+1.json index 758820736..37331769f 100644 --- a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-orbital_5-dft_n+1.json +++ b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-orbital_5-dft_n+1.json @@ -12,8 +12,8 @@ "neldw": 4, "ecutwfc": 20.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-orbital_5-dft_n+1_dummy.json index c7847e598..cf1ad3689 100644 --- a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-orbital_5-dft_n+1_dummy.json +++ b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-orbital_5-dft_n+1_dummy.json @@ -12,8 +12,8 @@ "neldw": 4, "ecutwfc": 20.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-orbital_5-pz_print.json index 02b2ca394..cd8ed31d3 100644 --- a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-orbital_5-pz_print.json +++ b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-orbital_5-pz_print.json @@ -13,8 +13,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-final-ki_final.json b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-final-ki_final.json index a4641673c..73060619c 100644 --- a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-final-ki_final.json +++ b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-final-ki_final.json @@ -14,8 +14,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-dft_init_nspin1.json b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-dft_init_nspin1.json index 8f980e9bf..5b3846fb5 100644 --- a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-dft_init_nspin1.json +++ b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-dft_init_nspin1.json @@ -11,8 +11,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-dft_init_nspin2.json b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-dft_init_nspin2.json index 595f027e2..073ab7d02 100644 --- a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-dft_init_nspin2.json +++ b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-dft_init_nspin2.json @@ -13,8 +13,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-dft_init_nspin2_dummy.json b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-dft_init_nspin2_dummy.json index 151e8b299..ca834a9aa 100644 --- a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-dft_init_nspin2_dummy.json +++ b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-dft_init_nspin2_dummy.json @@ -13,8 +13,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-pz_innerloop_init.json b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-pz_innerloop_init.json index a4bc79c64..ee5d2c33a 100644 --- a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-pz_innerloop_init.json +++ b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-pz_innerloop_init.json @@ -13,8 +13,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "H": "H_ONCV_PBE-1.2.upf", - "O": "O_ONCV_PBE-1.2.upf" + "O": "O_ONCV_PBE-1.2.upf", + "H": "H_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../pseudos/sg15_v1.2/pbe" diff --git a/tests/benchmarks/test_singlepoint_ozone_ki_dfpt0-hamiltonian-kc.json b/tests/benchmarks/test_singlepoint_ozone_ki_dfpt0-hamiltonian-kc.json index f464aef2f..57c1aef00 100644 --- a/tests/benchmarks/test_singlepoint_ozone_ki_dfpt0-hamiltonian-kc.json +++ b/tests/benchmarks/test_singlepoint_ozone_ki_dfpt0-hamiltonian-kc.json @@ -234,7 +234,20 @@ }, "results": { "job_done": true, - "eigenvalues": [], + "eigenvalues": [ + [ + -43.103, + -35.3067, + -28.1702, + -19.5553, + -19.0341, + -18.8921, + -12.6638, + -11.4394, + -11.386, + -0.5211 + ] + ], "ks_eigenvalues_on_grid": [ [ -37.7901, diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-bands.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-bands.json index 339411bad..c236dedc8 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-bands.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-bands.json @@ -1,6 +1,9 @@ { "_parameters": { "calculation": "bands", + "outdir": { + "__path__": "../TMP" + }, "prefix": "kc_bands", "conv_thr": 1.6e-08, "nbnd": 10, diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-bands_metadata.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-bands_metadata.json index 5b994e90e..0812f83f0 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-bands_metadata.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-bands_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc_bands.save/Si_ONCV_PBE-1.2.upf", "TMP/kc_bands.save/data-file-schema.xml", "TMP/kc_bands.save/wfc1.dat", "TMP/kc_bands.save/wfc10.dat", "TMP/kc_bands.save/wfc11.dat", "TMP/kc_bands.save/wfc12.dat", "TMP/kc_bands.save/wfc13.dat", "TMP/kc_bands.save/wfc14.dat", "TMP/kc_bands.save/wfc15.dat", "TMP/kc_bands.save/wfc16.dat", "TMP/kc_bands.save/wfc17.dat", "TMP/kc_bands.save/wfc18.dat", "TMP/kc_bands.save/wfc19.dat", "TMP/kc_bands.save/wfc2.dat", "TMP/kc_bands.save/wfc20.dat", "TMP/kc_bands.save/wfc21.dat", "TMP/kc_bands.save/wfc22.dat", "TMP/kc_bands.save/wfc23.dat", "TMP/kc_bands.save/wfc3.dat", "TMP/kc_bands.save/wfc4.dat", "TMP/kc_bands.save/wfc5.dat", "TMP/kc_bands.save/wfc6.dat", "TMP/kc_bands.save/wfc7.dat", "TMP/kc_bands.save/wfc8.dat", "TMP/kc_bands.save/wfc9.dat", "TMP/kc_bands.xml", "bands.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc_bands.save/Si_ONCV_PBE-1.2.upf", "../TMP/kc_bands.save/data-file-schema.xml", "../TMP/kc_bands.save/wfc1.dat", "../TMP/kc_bands.save/wfc10.dat", "../TMP/kc_bands.save/wfc11.dat", "../TMP/kc_bands.save/wfc12.dat", "../TMP/kc_bands.save/wfc13.dat", "../TMP/kc_bands.save/wfc14.dat", "../TMP/kc_bands.save/wfc15.dat", "../TMP/kc_bands.save/wfc16.dat", "../TMP/kc_bands.save/wfc17.dat", "../TMP/kc_bands.save/wfc18.dat", "../TMP/kc_bands.save/wfc19.dat", "../TMP/kc_bands.save/wfc2.dat", "../TMP/kc_bands.save/wfc20.dat", "../TMP/kc_bands.save/wfc21.dat", "../TMP/kc_bands.save/wfc22.dat", "../TMP/kc_bands.save/wfc23.dat", "../TMP/kc_bands.save/wfc3.dat", "../TMP/kc_bands.save/wfc4.dat", "../TMP/kc_bands.save/wfc5.dat", "../TMP/kc_bands.save/wfc6.dat", "../TMP/kc_bands.save/wfc7.dat", "../TMP/kc_bands.save/wfc8.dat", "../TMP/kc_bands.save/wfc9.dat", "../TMP/kc_bands.xml", "bands.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-emp-pw2wan.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-emp-pw2wan.json index 88360e80a..3915ac545 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-emp-pw2wan.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-emp-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "__koopmans_name__": "PW2WannierSettingsDict", "__koopmans_module__": "koopmans.settings._pw2wannier" diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-nscf.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-nscf.json index 2569ebde7..1b06b7e4c 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-nscf.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-nscf.json @@ -1,6 +1,9 @@ { "_parameters": { "calculation": "nscf", + "outdir": { + "__path__": "../TMP" + }, "conv_thr": 1.6e-08, "nbnd": 10, "tot_charge": 0, diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-nscf_metadata.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-nscf_metadata.json index 1d26a77a1..9bce97edb 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-nscf_metadata.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-nscf_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc.save/Si_ONCV_PBE-1.2.upf", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfc1.dat", "TMP/kc.save/wfc10.dat", "TMP/kc.save/wfc11.dat", "TMP/kc.save/wfc12.dat", "TMP/kc.save/wfc13.dat", "TMP/kc.save/wfc14.dat", "TMP/kc.save/wfc15.dat", "TMP/kc.save/wfc16.dat", "TMP/kc.save/wfc17.dat", "TMP/kc.save/wfc18.dat", "TMP/kc.save/wfc19.dat", "TMP/kc.save/wfc2.dat", "TMP/kc.save/wfc20.dat", "TMP/kc.save/wfc21.dat", "TMP/kc.save/wfc22.dat", "TMP/kc.save/wfc23.dat", "TMP/kc.save/wfc24.dat", "TMP/kc.save/wfc25.dat", "TMP/kc.save/wfc26.dat", "TMP/kc.save/wfc27.dat", "TMP/kc.save/wfc28.dat", "TMP/kc.save/wfc29.dat", "TMP/kc.save/wfc3.dat", "TMP/kc.save/wfc30.dat", "TMP/kc.save/wfc31.dat", "TMP/kc.save/wfc32.dat", "TMP/kc.save/wfc33.dat", "TMP/kc.save/wfc34.dat", "TMP/kc.save/wfc35.dat", "TMP/kc.save/wfc36.dat", "TMP/kc.save/wfc37.dat", "TMP/kc.save/wfc38.dat", "TMP/kc.save/wfc39.dat", "TMP/kc.save/wfc4.dat", "TMP/kc.save/wfc40.dat", "TMP/kc.save/wfc41.dat", "TMP/kc.save/wfc42.dat", "TMP/kc.save/wfc43.dat", "TMP/kc.save/wfc44.dat", "TMP/kc.save/wfc45.dat", "TMP/kc.save/wfc46.dat", "TMP/kc.save/wfc47.dat", "TMP/kc.save/wfc48.dat", "TMP/kc.save/wfc49.dat", "TMP/kc.save/wfc5.dat", "TMP/kc.save/wfc50.dat", "TMP/kc.save/wfc51.dat", "TMP/kc.save/wfc52.dat", "TMP/kc.save/wfc53.dat", "TMP/kc.save/wfc54.dat", "TMP/kc.save/wfc55.dat", "TMP/kc.save/wfc56.dat", "TMP/kc.save/wfc57.dat", "TMP/kc.save/wfc58.dat", "TMP/kc.save/wfc59.dat", "TMP/kc.save/wfc6.dat", "TMP/kc.save/wfc60.dat", "TMP/kc.save/wfc61.dat", "TMP/kc.save/wfc62.dat", "TMP/kc.save/wfc63.dat", "TMP/kc.save/wfc64.dat", "TMP/kc.save/wfc7.dat", "TMP/kc.save/wfc8.dat", "TMP/kc.save/wfc9.dat", "TMP/kc.xml", "nscf.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc.save/Si_ONCV_PBE-1.2.upf", "../TMP/kc.save/data-file-schema.xml", "../TMP/kc.save/wfc1.dat", "../TMP/kc.save/wfc10.dat", "../TMP/kc.save/wfc11.dat", "../TMP/kc.save/wfc12.dat", "../TMP/kc.save/wfc13.dat", "../TMP/kc.save/wfc14.dat", "../TMP/kc.save/wfc15.dat", "../TMP/kc.save/wfc16.dat", "../TMP/kc.save/wfc17.dat", "../TMP/kc.save/wfc18.dat", "../TMP/kc.save/wfc19.dat", "../TMP/kc.save/wfc2.dat", "../TMP/kc.save/wfc20.dat", "../TMP/kc.save/wfc21.dat", "../TMP/kc.save/wfc22.dat", "../TMP/kc.save/wfc23.dat", "../TMP/kc.save/wfc24.dat", "../TMP/kc.save/wfc25.dat", "../TMP/kc.save/wfc26.dat", "../TMP/kc.save/wfc27.dat", "../TMP/kc.save/wfc28.dat", "../TMP/kc.save/wfc29.dat", "../TMP/kc.save/wfc3.dat", "../TMP/kc.save/wfc30.dat", "../TMP/kc.save/wfc31.dat", "../TMP/kc.save/wfc32.dat", "../TMP/kc.save/wfc33.dat", "../TMP/kc.save/wfc34.dat", "../TMP/kc.save/wfc35.dat", "../TMP/kc.save/wfc36.dat", "../TMP/kc.save/wfc37.dat", "../TMP/kc.save/wfc38.dat", "../TMP/kc.save/wfc39.dat", "../TMP/kc.save/wfc4.dat", "../TMP/kc.save/wfc40.dat", "../TMP/kc.save/wfc41.dat", "../TMP/kc.save/wfc42.dat", "../TMP/kc.save/wfc43.dat", "../TMP/kc.save/wfc44.dat", "../TMP/kc.save/wfc45.dat", "../TMP/kc.save/wfc46.dat", "../TMP/kc.save/wfc47.dat", "../TMP/kc.save/wfc48.dat", "../TMP/kc.save/wfc49.dat", "../TMP/kc.save/wfc5.dat", "../TMP/kc.save/wfc50.dat", "../TMP/kc.save/wfc51.dat", "../TMP/kc.save/wfc52.dat", "../TMP/kc.save/wfc53.dat", "../TMP/kc.save/wfc54.dat", "../TMP/kc.save/wfc55.dat", "../TMP/kc.save/wfc56.dat", "../TMP/kc.save/wfc57.dat", "../TMP/kc.save/wfc58.dat", "../TMP/kc.save/wfc59.dat", "../TMP/kc.save/wfc6.dat", "../TMP/kc.save/wfc60.dat", "../TMP/kc.save/wfc61.dat", "../TMP/kc.save/wfc62.dat", "../TMP/kc.save/wfc63.dat", "../TMP/kc.save/wfc64.dat", "../TMP/kc.save/wfc7.dat", "../TMP/kc.save/wfc8.dat", "../TMP/kc.save/wfc9.dat", "../TMP/kc.xml", "nscf.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-occ-pw2wan.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-occ-pw2wan.json index da4c58da0..751b80f78 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-occ-pw2wan.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-occ-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "__koopmans_name__": "PW2WannierSettingsDict", "__koopmans_module__": "koopmans.settings._pw2wannier" diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-scf.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-scf.json index cdcb1bdf7..680ff7300 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-scf.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-scf.json @@ -1,5 +1,8 @@ { "_parameters": { + "outdir": { + "__path__": "../TMP" + }, "conv_thr": 1.6e-08, "tot_charge": 0, "ecutwfc": 40.0, diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-scf_metadata.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-scf_metadata.json index 6768f8ca8..db7114e42 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-scf_metadata.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-scf_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc.save/Si_ONCV_PBE-1.2.upf", "TMP/kc.save/charge-density.dat", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfc1.dat", "TMP/kc.save/wfc2.dat", "TMP/kc.save/wfc3.dat", "TMP/kc.xml", "scf.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc.save/Si_ONCV_PBE-1.2.upf", "../TMP/kc.save/charge-density.dat", "../TMP/kc.save/data-file-schema.xml", "../TMP/kc.save/wfc1.dat", "../TMP/kc.save/wfc2.dat", "../TMP/kc.save/wfc3.dat", "../TMP/kc.xml", "scf.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-bands.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-bands.json index 977791b70..bedbf161e 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-bands.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-bands.json @@ -1,6 +1,9 @@ { "_parameters": { "calculation": "bands", + "outdir": { + "__path__": "../TMP" + }, "prefix": "kc_bands", "conv_thr": 1.6e-08, "nbnd": 10, diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-bands_metadata.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-bands_metadata.json index 1c73b2644..f9e1cd396 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-bands_metadata.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-bands_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc_bands.save/Si_ONCV_PBE-1.2.upf", "TMP/kc_bands.save/data-file-schema.xml", "TMP/kc_bands.save/wfcdw1.dat", "TMP/kc_bands.save/wfcdw10.dat", "TMP/kc_bands.save/wfcdw11.dat", "TMP/kc_bands.save/wfcdw12.dat", "TMP/kc_bands.save/wfcdw13.dat", "TMP/kc_bands.save/wfcdw14.dat", "TMP/kc_bands.save/wfcdw15.dat", "TMP/kc_bands.save/wfcdw16.dat", "TMP/kc_bands.save/wfcdw17.dat", "TMP/kc_bands.save/wfcdw18.dat", "TMP/kc_bands.save/wfcdw19.dat", "TMP/kc_bands.save/wfcdw2.dat", "TMP/kc_bands.save/wfcdw20.dat", "TMP/kc_bands.save/wfcdw21.dat", "TMP/kc_bands.save/wfcdw22.dat", "TMP/kc_bands.save/wfcdw23.dat", "TMP/kc_bands.save/wfcdw3.dat", "TMP/kc_bands.save/wfcdw4.dat", "TMP/kc_bands.save/wfcdw5.dat", "TMP/kc_bands.save/wfcdw6.dat", "TMP/kc_bands.save/wfcdw7.dat", "TMP/kc_bands.save/wfcdw8.dat", "TMP/kc_bands.save/wfcdw9.dat", "TMP/kc_bands.save/wfcup1.dat", "TMP/kc_bands.save/wfcup10.dat", "TMP/kc_bands.save/wfcup11.dat", "TMP/kc_bands.save/wfcup12.dat", "TMP/kc_bands.save/wfcup13.dat", "TMP/kc_bands.save/wfcup14.dat", "TMP/kc_bands.save/wfcup15.dat", "TMP/kc_bands.save/wfcup16.dat", "TMP/kc_bands.save/wfcup17.dat", "TMP/kc_bands.save/wfcup18.dat", "TMP/kc_bands.save/wfcup19.dat", "TMP/kc_bands.save/wfcup2.dat", "TMP/kc_bands.save/wfcup20.dat", "TMP/kc_bands.save/wfcup21.dat", "TMP/kc_bands.save/wfcup22.dat", "TMP/kc_bands.save/wfcup23.dat", "TMP/kc_bands.save/wfcup3.dat", "TMP/kc_bands.save/wfcup4.dat", "TMP/kc_bands.save/wfcup5.dat", "TMP/kc_bands.save/wfcup6.dat", "TMP/kc_bands.save/wfcup7.dat", "TMP/kc_bands.save/wfcup8.dat", "TMP/kc_bands.save/wfcup9.dat", "TMP/kc_bands.xml", "bands.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc_bands.save/Si_ONCV_PBE-1.2.upf", "../TMP/kc_bands.save/data-file-schema.xml", "../TMP/kc_bands.save/wfcdw1.dat", "../TMP/kc_bands.save/wfcdw10.dat", "../TMP/kc_bands.save/wfcdw11.dat", "../TMP/kc_bands.save/wfcdw12.dat", "../TMP/kc_bands.save/wfcdw13.dat", "../TMP/kc_bands.save/wfcdw14.dat", "../TMP/kc_bands.save/wfcdw15.dat", "../TMP/kc_bands.save/wfcdw16.dat", "../TMP/kc_bands.save/wfcdw17.dat", "../TMP/kc_bands.save/wfcdw18.dat", "../TMP/kc_bands.save/wfcdw19.dat", "../TMP/kc_bands.save/wfcdw2.dat", "../TMP/kc_bands.save/wfcdw20.dat", "../TMP/kc_bands.save/wfcdw21.dat", "../TMP/kc_bands.save/wfcdw22.dat", "../TMP/kc_bands.save/wfcdw23.dat", "../TMP/kc_bands.save/wfcdw3.dat", "../TMP/kc_bands.save/wfcdw4.dat", "../TMP/kc_bands.save/wfcdw5.dat", "../TMP/kc_bands.save/wfcdw6.dat", "../TMP/kc_bands.save/wfcdw7.dat", "../TMP/kc_bands.save/wfcdw8.dat", "../TMP/kc_bands.save/wfcdw9.dat", "../TMP/kc_bands.save/wfcup1.dat", "../TMP/kc_bands.save/wfcup10.dat", "../TMP/kc_bands.save/wfcup11.dat", "../TMP/kc_bands.save/wfcup12.dat", "../TMP/kc_bands.save/wfcup13.dat", "../TMP/kc_bands.save/wfcup14.dat", "../TMP/kc_bands.save/wfcup15.dat", "../TMP/kc_bands.save/wfcup16.dat", "../TMP/kc_bands.save/wfcup17.dat", "../TMP/kc_bands.save/wfcup18.dat", "../TMP/kc_bands.save/wfcup19.dat", "../TMP/kc_bands.save/wfcup2.dat", "../TMP/kc_bands.save/wfcup20.dat", "../TMP/kc_bands.save/wfcup21.dat", "../TMP/kc_bands.save/wfcup22.dat", "../TMP/kc_bands.save/wfcup23.dat", "../TMP/kc_bands.save/wfcup3.dat", "../TMP/kc_bands.save/wfcup4.dat", "../TMP/kc_bands.save/wfcup5.dat", "../TMP/kc_bands.save/wfcup6.dat", "../TMP/kc_bands.save/wfcup7.dat", "../TMP/kc_bands.save/wfcup8.dat", "../TMP/kc_bands.save/wfcup9.dat", "../TMP/kc_bands.xml", "bands.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-emp-pw2wan.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-emp-pw2wan.json index 062e57ca4..dd96eec68 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-emp-pw2wan.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-emp-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "spin_component": "up", "__koopmans_name__": "PW2WannierSettingsDict", diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-nscf.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-nscf.json index 06c5feb99..d81f11a48 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-nscf.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-nscf.json @@ -1,6 +1,9 @@ { "_parameters": { "calculation": "nscf", + "outdir": { + "__path__": "../TMP" + }, "conv_thr": 1.6e-08, "nbnd": 10, "tot_charge": 0, diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-nscf_metadata.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-nscf_metadata.json index e56d10402..621644d36 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-nscf_metadata.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-nscf_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc.save/Si_ONCV_PBE-1.2.upf", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfcdw1.dat", "TMP/kc.save/wfcdw2.dat", "TMP/kc.save/wfcdw3.dat", "TMP/kc.save/wfcdw4.dat", "TMP/kc.save/wfcdw5.dat", "TMP/kc.save/wfcdw6.dat", "TMP/kc.save/wfcdw7.dat", "TMP/kc.save/wfcdw8.dat", "TMP/kc.save/wfcup1.dat", "TMP/kc.save/wfcup2.dat", "TMP/kc.save/wfcup3.dat", "TMP/kc.save/wfcup4.dat", "TMP/kc.save/wfcup5.dat", "TMP/kc.save/wfcup6.dat", "TMP/kc.save/wfcup7.dat", "TMP/kc.save/wfcup8.dat", "TMP/kc.xml", "nscf.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc.save/Si_ONCV_PBE-1.2.upf", "../TMP/kc.save/data-file-schema.xml", "../TMP/kc.save/wfcdw1.dat", "../TMP/kc.save/wfcdw2.dat", "../TMP/kc.save/wfcdw3.dat", "../TMP/kc.save/wfcdw4.dat", "../TMP/kc.save/wfcdw5.dat", "../TMP/kc.save/wfcdw6.dat", "../TMP/kc.save/wfcdw7.dat", "../TMP/kc.save/wfcdw8.dat", "../TMP/kc.save/wfcup1.dat", "../TMP/kc.save/wfcup2.dat", "../TMP/kc.save/wfcup3.dat", "../TMP/kc.save/wfcup4.dat", "../TMP/kc.save/wfcup5.dat", "../TMP/kc.save/wfcup6.dat", "../TMP/kc.save/wfcup7.dat", "../TMP/kc.save/wfcup8.dat", "../TMP/kc.xml", "nscf.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-occ-pw2wan.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-occ-pw2wan.json index 777765fe4..d28f6ba69 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-occ-pw2wan.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-occ-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "spin_component": "up", "__koopmans_name__": "PW2WannierSettingsDict", diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-scf.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-scf.json index 3a430251e..abc88e4a9 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-scf.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-scf.json @@ -1,5 +1,8 @@ { "_parameters": { + "outdir": { + "__path__": "../TMP" + }, "conv_thr": 1.6e-08, "tot_charge": 0, "tot_magnetization": 0, diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-scf_metadata.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-scf_metadata.json index 602578ffa..0f62f71bc 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-scf_metadata.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-scf_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc.save/Si_ONCV_PBE-1.2.upf", "TMP/kc.save/charge-density.dat", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfcdw1.dat", "TMP/kc.save/wfcdw2.dat", "TMP/kc.save/wfcdw3.dat", "TMP/kc.save/wfcup1.dat", "TMP/kc.save/wfcup2.dat", "TMP/kc.save/wfcup3.dat", "TMP/kc.xml", "scf.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc.save/Si_ONCV_PBE-1.2.upf", "../TMP/kc.save/charge-density.dat", "../TMP/kc.save/data-file-schema.xml", "../TMP/kc.save/wfcdw1.dat", "../TMP/kc.save/wfcdw2.dat", "../TMP/kc.save/wfcdw3.dat", "../TMP/kc.save/wfcup1.dat", "../TMP/kc.save/wfcup2.dat", "../TMP/kc.save/wfcup3.dat", "../TMP/kc.xml", "scf.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-wannier-bands.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-wannier-bands.json index 339411bad..c236dedc8 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-wannier-bands.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-wannier-bands.json @@ -1,6 +1,9 @@ { "_parameters": { "calculation": "bands", + "outdir": { + "__path__": "../TMP" + }, "prefix": "kc_bands", "conv_thr": 1.6e-08, "nbnd": 10, diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-wannier-bands_metadata.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-wannier-bands_metadata.json index 5b994e90e..0812f83f0 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-wannier-bands_metadata.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-wannier-bands_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc_bands.save/Si_ONCV_PBE-1.2.upf", "TMP/kc_bands.save/data-file-schema.xml", "TMP/kc_bands.save/wfc1.dat", "TMP/kc_bands.save/wfc10.dat", "TMP/kc_bands.save/wfc11.dat", "TMP/kc_bands.save/wfc12.dat", "TMP/kc_bands.save/wfc13.dat", "TMP/kc_bands.save/wfc14.dat", "TMP/kc_bands.save/wfc15.dat", "TMP/kc_bands.save/wfc16.dat", "TMP/kc_bands.save/wfc17.dat", "TMP/kc_bands.save/wfc18.dat", "TMP/kc_bands.save/wfc19.dat", "TMP/kc_bands.save/wfc2.dat", "TMP/kc_bands.save/wfc20.dat", "TMP/kc_bands.save/wfc21.dat", "TMP/kc_bands.save/wfc22.dat", "TMP/kc_bands.save/wfc23.dat", "TMP/kc_bands.save/wfc3.dat", "TMP/kc_bands.save/wfc4.dat", "TMP/kc_bands.save/wfc5.dat", "TMP/kc_bands.save/wfc6.dat", "TMP/kc_bands.save/wfc7.dat", "TMP/kc_bands.save/wfc8.dat", "TMP/kc_bands.save/wfc9.dat", "TMP/kc_bands.xml", "bands.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc_bands.save/Si_ONCV_PBE-1.2.upf", "../TMP/kc_bands.save/data-file-schema.xml", "../TMP/kc_bands.save/wfc1.dat", "../TMP/kc_bands.save/wfc10.dat", "../TMP/kc_bands.save/wfc11.dat", "../TMP/kc_bands.save/wfc12.dat", "../TMP/kc_bands.save/wfc13.dat", "../TMP/kc_bands.save/wfc14.dat", "../TMP/kc_bands.save/wfc15.dat", "../TMP/kc_bands.save/wfc16.dat", "../TMP/kc_bands.save/wfc17.dat", "../TMP/kc_bands.save/wfc18.dat", "../TMP/kc_bands.save/wfc19.dat", "../TMP/kc_bands.save/wfc2.dat", "../TMP/kc_bands.save/wfc20.dat", "../TMP/kc_bands.save/wfc21.dat", "../TMP/kc_bands.save/wfc22.dat", "../TMP/kc_bands.save/wfc23.dat", "../TMP/kc_bands.save/wfc3.dat", "../TMP/kc_bands.save/wfc4.dat", "../TMP/kc_bands.save/wfc5.dat", "../TMP/kc_bands.save/wfc6.dat", "../TMP/kc_bands.save/wfc7.dat", "../TMP/kc_bands.save/wfc8.dat", "../TMP/kc_bands.save/wfc9.dat", "../TMP/kc_bands.xml", "bands.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-wannier-emp-pw2wan.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-wannier-emp-pw2wan.json index 88360e80a..3915ac545 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-wannier-emp-pw2wan.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-wannier-emp-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "__koopmans_name__": "PW2WannierSettingsDict", "__koopmans_module__": "koopmans.settings._pw2wannier" diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-wannier-nscf.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-wannier-nscf.json index 2569ebde7..1b06b7e4c 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-wannier-nscf.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-wannier-nscf.json @@ -1,6 +1,9 @@ { "_parameters": { "calculation": "nscf", + "outdir": { + "__path__": "../TMP" + }, "conv_thr": 1.6e-08, "nbnd": 10, "tot_charge": 0, diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-wannier-nscf_metadata.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-wannier-nscf_metadata.json index 1d26a77a1..9bce97edb 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-wannier-nscf_metadata.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-wannier-nscf_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc.save/Si_ONCV_PBE-1.2.upf", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfc1.dat", "TMP/kc.save/wfc10.dat", "TMP/kc.save/wfc11.dat", "TMP/kc.save/wfc12.dat", "TMP/kc.save/wfc13.dat", "TMP/kc.save/wfc14.dat", "TMP/kc.save/wfc15.dat", "TMP/kc.save/wfc16.dat", "TMP/kc.save/wfc17.dat", "TMP/kc.save/wfc18.dat", "TMP/kc.save/wfc19.dat", "TMP/kc.save/wfc2.dat", "TMP/kc.save/wfc20.dat", "TMP/kc.save/wfc21.dat", "TMP/kc.save/wfc22.dat", "TMP/kc.save/wfc23.dat", "TMP/kc.save/wfc24.dat", "TMP/kc.save/wfc25.dat", "TMP/kc.save/wfc26.dat", "TMP/kc.save/wfc27.dat", "TMP/kc.save/wfc28.dat", "TMP/kc.save/wfc29.dat", "TMP/kc.save/wfc3.dat", "TMP/kc.save/wfc30.dat", "TMP/kc.save/wfc31.dat", "TMP/kc.save/wfc32.dat", "TMP/kc.save/wfc33.dat", "TMP/kc.save/wfc34.dat", "TMP/kc.save/wfc35.dat", "TMP/kc.save/wfc36.dat", "TMP/kc.save/wfc37.dat", "TMP/kc.save/wfc38.dat", "TMP/kc.save/wfc39.dat", "TMP/kc.save/wfc4.dat", "TMP/kc.save/wfc40.dat", "TMP/kc.save/wfc41.dat", "TMP/kc.save/wfc42.dat", "TMP/kc.save/wfc43.dat", "TMP/kc.save/wfc44.dat", "TMP/kc.save/wfc45.dat", "TMP/kc.save/wfc46.dat", "TMP/kc.save/wfc47.dat", "TMP/kc.save/wfc48.dat", "TMP/kc.save/wfc49.dat", "TMP/kc.save/wfc5.dat", "TMP/kc.save/wfc50.dat", "TMP/kc.save/wfc51.dat", "TMP/kc.save/wfc52.dat", "TMP/kc.save/wfc53.dat", "TMP/kc.save/wfc54.dat", "TMP/kc.save/wfc55.dat", "TMP/kc.save/wfc56.dat", "TMP/kc.save/wfc57.dat", "TMP/kc.save/wfc58.dat", "TMP/kc.save/wfc59.dat", "TMP/kc.save/wfc6.dat", "TMP/kc.save/wfc60.dat", "TMP/kc.save/wfc61.dat", "TMP/kc.save/wfc62.dat", "TMP/kc.save/wfc63.dat", "TMP/kc.save/wfc64.dat", "TMP/kc.save/wfc7.dat", "TMP/kc.save/wfc8.dat", "TMP/kc.save/wfc9.dat", "TMP/kc.xml", "nscf.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc.save/Si_ONCV_PBE-1.2.upf", "../TMP/kc.save/data-file-schema.xml", "../TMP/kc.save/wfc1.dat", "../TMP/kc.save/wfc10.dat", "../TMP/kc.save/wfc11.dat", "../TMP/kc.save/wfc12.dat", "../TMP/kc.save/wfc13.dat", "../TMP/kc.save/wfc14.dat", "../TMP/kc.save/wfc15.dat", "../TMP/kc.save/wfc16.dat", "../TMP/kc.save/wfc17.dat", "../TMP/kc.save/wfc18.dat", "../TMP/kc.save/wfc19.dat", "../TMP/kc.save/wfc2.dat", "../TMP/kc.save/wfc20.dat", "../TMP/kc.save/wfc21.dat", "../TMP/kc.save/wfc22.dat", "../TMP/kc.save/wfc23.dat", "../TMP/kc.save/wfc24.dat", "../TMP/kc.save/wfc25.dat", "../TMP/kc.save/wfc26.dat", "../TMP/kc.save/wfc27.dat", "../TMP/kc.save/wfc28.dat", "../TMP/kc.save/wfc29.dat", "../TMP/kc.save/wfc3.dat", "../TMP/kc.save/wfc30.dat", "../TMP/kc.save/wfc31.dat", "../TMP/kc.save/wfc32.dat", "../TMP/kc.save/wfc33.dat", "../TMP/kc.save/wfc34.dat", "../TMP/kc.save/wfc35.dat", "../TMP/kc.save/wfc36.dat", "../TMP/kc.save/wfc37.dat", "../TMP/kc.save/wfc38.dat", "../TMP/kc.save/wfc39.dat", "../TMP/kc.save/wfc4.dat", "../TMP/kc.save/wfc40.dat", "../TMP/kc.save/wfc41.dat", "../TMP/kc.save/wfc42.dat", "../TMP/kc.save/wfc43.dat", "../TMP/kc.save/wfc44.dat", "../TMP/kc.save/wfc45.dat", "../TMP/kc.save/wfc46.dat", "../TMP/kc.save/wfc47.dat", "../TMP/kc.save/wfc48.dat", "../TMP/kc.save/wfc49.dat", "../TMP/kc.save/wfc5.dat", "../TMP/kc.save/wfc50.dat", "../TMP/kc.save/wfc51.dat", "../TMP/kc.save/wfc52.dat", "../TMP/kc.save/wfc53.dat", "../TMP/kc.save/wfc54.dat", "../TMP/kc.save/wfc55.dat", "../TMP/kc.save/wfc56.dat", "../TMP/kc.save/wfc57.dat", "../TMP/kc.save/wfc58.dat", "../TMP/kc.save/wfc59.dat", "../TMP/kc.save/wfc6.dat", "../TMP/kc.save/wfc60.dat", "../TMP/kc.save/wfc61.dat", "../TMP/kc.save/wfc62.dat", "../TMP/kc.save/wfc63.dat", "../TMP/kc.save/wfc64.dat", "../TMP/kc.save/wfc7.dat", "../TMP/kc.save/wfc8.dat", "../TMP/kc.save/wfc9.dat", "../TMP/kc.xml", "nscf.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-wannier-occ-pw2wan.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-wannier-occ-pw2wan.json index da4c58da0..751b80f78 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-wannier-occ-pw2wan.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-wannier-occ-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "__koopmans_name__": "PW2WannierSettingsDict", "__koopmans_module__": "koopmans.settings._pw2wannier" diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-wannier-scf.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-wannier-scf.json index cdcb1bdf7..680ff7300 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-wannier-scf.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-wannier-scf.json @@ -1,5 +1,8 @@ { "_parameters": { + "outdir": { + "__path__": "../TMP" + }, "conv_thr": 1.6e-08, "tot_charge": 0, "ecutwfc": 40.0, diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-wannier-scf_metadata.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-wannier-scf_metadata.json index 6768f8ca8..db7114e42 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-wannier-scf_metadata.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-wannier-scf_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc.save/Si_ONCV_PBE-1.2.upf", "TMP/kc.save/charge-density.dat", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfc1.dat", "TMP/kc.save/wfc2.dat", "TMP/kc.save/wfc3.dat", "TMP/kc.xml", "scf.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc.save/Si_ONCV_PBE-1.2.upf", "../TMP/kc.save/charge-density.dat", "../TMP/kc.save/data-file-schema.xml", "../TMP/kc.save/wfc1.dat", "../TMP/kc.save/wfc2.dat", "../TMP/kc.save/wfc3.dat", "../TMP/kc.xml", "scf.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-bands.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-bands.json index 977791b70..bedbf161e 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-bands.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-bands.json @@ -1,6 +1,9 @@ { "_parameters": { "calculation": "bands", + "outdir": { + "__path__": "../TMP" + }, "prefix": "kc_bands", "conv_thr": 1.6e-08, "nbnd": 10, diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-bands_metadata.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-bands_metadata.json index 1c73b2644..f9e1cd396 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-bands_metadata.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-bands_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc_bands.save/Si_ONCV_PBE-1.2.upf", "TMP/kc_bands.save/data-file-schema.xml", "TMP/kc_bands.save/wfcdw1.dat", "TMP/kc_bands.save/wfcdw10.dat", "TMP/kc_bands.save/wfcdw11.dat", "TMP/kc_bands.save/wfcdw12.dat", "TMP/kc_bands.save/wfcdw13.dat", "TMP/kc_bands.save/wfcdw14.dat", "TMP/kc_bands.save/wfcdw15.dat", "TMP/kc_bands.save/wfcdw16.dat", "TMP/kc_bands.save/wfcdw17.dat", "TMP/kc_bands.save/wfcdw18.dat", "TMP/kc_bands.save/wfcdw19.dat", "TMP/kc_bands.save/wfcdw2.dat", "TMP/kc_bands.save/wfcdw20.dat", "TMP/kc_bands.save/wfcdw21.dat", "TMP/kc_bands.save/wfcdw22.dat", "TMP/kc_bands.save/wfcdw23.dat", "TMP/kc_bands.save/wfcdw3.dat", "TMP/kc_bands.save/wfcdw4.dat", "TMP/kc_bands.save/wfcdw5.dat", "TMP/kc_bands.save/wfcdw6.dat", "TMP/kc_bands.save/wfcdw7.dat", "TMP/kc_bands.save/wfcdw8.dat", "TMP/kc_bands.save/wfcdw9.dat", "TMP/kc_bands.save/wfcup1.dat", "TMP/kc_bands.save/wfcup10.dat", "TMP/kc_bands.save/wfcup11.dat", "TMP/kc_bands.save/wfcup12.dat", "TMP/kc_bands.save/wfcup13.dat", "TMP/kc_bands.save/wfcup14.dat", "TMP/kc_bands.save/wfcup15.dat", "TMP/kc_bands.save/wfcup16.dat", "TMP/kc_bands.save/wfcup17.dat", "TMP/kc_bands.save/wfcup18.dat", "TMP/kc_bands.save/wfcup19.dat", "TMP/kc_bands.save/wfcup2.dat", "TMP/kc_bands.save/wfcup20.dat", "TMP/kc_bands.save/wfcup21.dat", "TMP/kc_bands.save/wfcup22.dat", "TMP/kc_bands.save/wfcup23.dat", "TMP/kc_bands.save/wfcup3.dat", "TMP/kc_bands.save/wfcup4.dat", "TMP/kc_bands.save/wfcup5.dat", "TMP/kc_bands.save/wfcup6.dat", "TMP/kc_bands.save/wfcup7.dat", "TMP/kc_bands.save/wfcup8.dat", "TMP/kc_bands.save/wfcup9.dat", "TMP/kc_bands.xml", "bands.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc_bands.save/Si_ONCV_PBE-1.2.upf", "../TMP/kc_bands.save/data-file-schema.xml", "../TMP/kc_bands.save/wfcdw1.dat", "../TMP/kc_bands.save/wfcdw10.dat", "../TMP/kc_bands.save/wfcdw11.dat", "../TMP/kc_bands.save/wfcdw12.dat", "../TMP/kc_bands.save/wfcdw13.dat", "../TMP/kc_bands.save/wfcdw14.dat", "../TMP/kc_bands.save/wfcdw15.dat", "../TMP/kc_bands.save/wfcdw16.dat", "../TMP/kc_bands.save/wfcdw17.dat", "../TMP/kc_bands.save/wfcdw18.dat", "../TMP/kc_bands.save/wfcdw19.dat", "../TMP/kc_bands.save/wfcdw2.dat", "../TMP/kc_bands.save/wfcdw20.dat", "../TMP/kc_bands.save/wfcdw21.dat", "../TMP/kc_bands.save/wfcdw22.dat", "../TMP/kc_bands.save/wfcdw23.dat", "../TMP/kc_bands.save/wfcdw3.dat", "../TMP/kc_bands.save/wfcdw4.dat", "../TMP/kc_bands.save/wfcdw5.dat", "../TMP/kc_bands.save/wfcdw6.dat", "../TMP/kc_bands.save/wfcdw7.dat", "../TMP/kc_bands.save/wfcdw8.dat", "../TMP/kc_bands.save/wfcdw9.dat", "../TMP/kc_bands.save/wfcup1.dat", "../TMP/kc_bands.save/wfcup10.dat", "../TMP/kc_bands.save/wfcup11.dat", "../TMP/kc_bands.save/wfcup12.dat", "../TMP/kc_bands.save/wfcup13.dat", "../TMP/kc_bands.save/wfcup14.dat", "../TMP/kc_bands.save/wfcup15.dat", "../TMP/kc_bands.save/wfcup16.dat", "../TMP/kc_bands.save/wfcup17.dat", "../TMP/kc_bands.save/wfcup18.dat", "../TMP/kc_bands.save/wfcup19.dat", "../TMP/kc_bands.save/wfcup2.dat", "../TMP/kc_bands.save/wfcup20.dat", "../TMP/kc_bands.save/wfcup21.dat", "../TMP/kc_bands.save/wfcup22.dat", "../TMP/kc_bands.save/wfcup23.dat", "../TMP/kc_bands.save/wfcup3.dat", "../TMP/kc_bands.save/wfcup4.dat", "../TMP/kc_bands.save/wfcup5.dat", "../TMP/kc_bands.save/wfcup6.dat", "../TMP/kc_bands.save/wfcup7.dat", "../TMP/kc_bands.save/wfcup8.dat", "../TMP/kc_bands.save/wfcup9.dat", "../TMP/kc_bands.xml", "bands.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-emp-pw2wan.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-emp-pw2wan.json index 062e57ca4..dd96eec68 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-emp-pw2wan.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-emp-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "spin_component": "up", "__koopmans_name__": "PW2WannierSettingsDict", diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-nscf.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-nscf.json index 06c5feb99..d81f11a48 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-nscf.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-nscf.json @@ -1,6 +1,9 @@ { "_parameters": { "calculation": "nscf", + "outdir": { + "__path__": "../TMP" + }, "conv_thr": 1.6e-08, "nbnd": 10, "tot_charge": 0, diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-nscf_metadata.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-nscf_metadata.json index e56d10402..621644d36 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-nscf_metadata.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-nscf_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc.save/Si_ONCV_PBE-1.2.upf", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfcdw1.dat", "TMP/kc.save/wfcdw2.dat", "TMP/kc.save/wfcdw3.dat", "TMP/kc.save/wfcdw4.dat", "TMP/kc.save/wfcdw5.dat", "TMP/kc.save/wfcdw6.dat", "TMP/kc.save/wfcdw7.dat", "TMP/kc.save/wfcdw8.dat", "TMP/kc.save/wfcup1.dat", "TMP/kc.save/wfcup2.dat", "TMP/kc.save/wfcup3.dat", "TMP/kc.save/wfcup4.dat", "TMP/kc.save/wfcup5.dat", "TMP/kc.save/wfcup6.dat", "TMP/kc.save/wfcup7.dat", "TMP/kc.save/wfcup8.dat", "TMP/kc.xml", "nscf.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc.save/Si_ONCV_PBE-1.2.upf", "../TMP/kc.save/data-file-schema.xml", "../TMP/kc.save/wfcdw1.dat", "../TMP/kc.save/wfcdw2.dat", "../TMP/kc.save/wfcdw3.dat", "../TMP/kc.save/wfcdw4.dat", "../TMP/kc.save/wfcdw5.dat", "../TMP/kc.save/wfcdw6.dat", "../TMP/kc.save/wfcdw7.dat", "../TMP/kc.save/wfcdw8.dat", "../TMP/kc.save/wfcup1.dat", "../TMP/kc.save/wfcup2.dat", "../TMP/kc.save/wfcup3.dat", "../TMP/kc.save/wfcup4.dat", "../TMP/kc.save/wfcup5.dat", "../TMP/kc.save/wfcup6.dat", "../TMP/kc.save/wfcup7.dat", "../TMP/kc.save/wfcup8.dat", "../TMP/kc.xml", "nscf.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-occ-pw2wan.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-occ-pw2wan.json index 777765fe4..d28f6ba69 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-occ-pw2wan.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-occ-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "spin_component": "up", "__koopmans_name__": "PW2WannierSettingsDict", diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-scf.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-scf.json index 3a430251e..abc88e4a9 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-scf.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-scf.json @@ -1,5 +1,8 @@ { "_parameters": { + "outdir": { + "__path__": "../TMP" + }, "conv_thr": 1.6e-08, "tot_charge": 0, "tot_magnetization": 0, diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-scf_metadata.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-scf_metadata.json index 602578ffa..0f62f71bc 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-scf_metadata.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-scf_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc.save/Si_ONCV_PBE-1.2.upf", "TMP/kc.save/charge-density.dat", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfcdw1.dat", "TMP/kc.save/wfcdw2.dat", "TMP/kc.save/wfcdw3.dat", "TMP/kc.save/wfcup1.dat", "TMP/kc.save/wfcup2.dat", "TMP/kc.save/wfcup3.dat", "TMP/kc.xml", "scf.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc.save/Si_ONCV_PBE-1.2.upf", "../TMP/kc.save/charge-density.dat", "../TMP/kc.save/data-file-schema.xml", "../TMP/kc.save/wfcdw1.dat", "../TMP/kc.save/wfcdw2.dat", "../TMP/kc.save/wfcdw3.dat", "../TMP/kc.save/wfcup1.dat", "../TMP/kc.save/wfcup2.dat", "../TMP/kc.save/wfcup3.dat", "../TMP/kc.xml", "scf.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-emp-pw2wan.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-emp-pw2wan.json index 88360e80a..3915ac545 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-emp-pw2wan.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-emp-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "__koopmans_name__": "PW2WannierSettingsDict", "__koopmans_module__": "koopmans.settings._pw2wannier" diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-emp-w2kcp.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-emp-w2kcp.json index 726e13529..1220b4663 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-emp-w2kcp.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-emp-w2kcp.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "__koopmans_name__": "Wann2KCPSettingsDict", "__koopmans_module__": "koopmans.settings._wann2kcp" diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-nscf.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-nscf.json index bcc27da7e..e70f7e82e 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-nscf.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-nscf.json @@ -1,6 +1,9 @@ { "_parameters": { "calculation": "nscf", + "outdir": { + "__path__": "../TMP" + }, "conv_thr": 1.6e-08, "nbnd": 10, "tot_charge": 0, diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-nscf_metadata.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-nscf_metadata.json index a1e4ea897..f0d668234 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-nscf_metadata.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-nscf_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc.save/Si.upf", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfc1.dat", "TMP/kc.save/wfc2.dat", "TMP/kc.save/wfc3.dat", "TMP/kc.save/wfc4.dat", "TMP/kc.save/wfc5.dat", "TMP/kc.save/wfc6.dat", "TMP/kc.save/wfc7.dat", "TMP/kc.save/wfc8.dat", "TMP/kc.xml", "nscf.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc.save/Si.upf", "../TMP/kc.save/data-file-schema.xml", "../TMP/kc.save/wfc1.dat", "../TMP/kc.save/wfc2.dat", "../TMP/kc.save/wfc3.dat", "../TMP/kc.save/wfc4.dat", "../TMP/kc.save/wfc5.dat", "../TMP/kc.save/wfc6.dat", "../TMP/kc.save/wfc7.dat", "../TMP/kc.save/wfc8.dat", "../TMP/kc.xml", "nscf.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-occ-pw2wan.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-occ-pw2wan.json index da4c58da0..751b80f78 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-occ-pw2wan.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-occ-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "__koopmans_name__": "PW2WannierSettingsDict", "__koopmans_module__": "koopmans.settings._pw2wannier" diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-occ-w2kcp.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-occ-w2kcp.json index a0e36f5ed..29d8bffa2 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-occ-w2kcp.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-occ-w2kcp.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "__koopmans_name__": "Wann2KCPSettingsDict", "__koopmans_module__": "koopmans.settings._wann2kcp" diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-scf.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-scf.json index ca147063e..8fbdf7b35 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-scf.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-scf.json @@ -1,5 +1,8 @@ { "_parameters": { + "outdir": { + "__path__": "../TMP" + }, "conv_thr": 1.6e-08, "tot_charge": 0, "ecutwfc": 40.0, diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-scf_metadata.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-scf_metadata.json index f04aa0768..e18c56d63 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-scf_metadata.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-scf_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc.save/Si.upf", "TMP/kc.save/charge-density.dat", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfc1.dat", "TMP/kc.save/wfc2.dat", "TMP/kc.save/wfc3.dat", "TMP/kc.xml", "scf.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc.save/Si.upf", "../TMP/kc.save/charge-density.dat", "../TMP/kc.save/data-file-schema.xml", "../TMP/kc.save/wfc1.dat", "../TMP/kc.save/wfc2.dat", "../TMP/kc.save/wfc3.dat", "../TMP/kc.xml", "scf.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-pdos-projwfc.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-pdos-projwfc.json index 7f98f126d..64be0ff5d 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-pdos-projwfc.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-pdos-projwfc.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../wannier/TMP" + "__path__": "../TMP" }, "prefix": "kc_bands", "filpdos": "koopmans_workflow", diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-pdos-projwfc_metadata.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-pdos-projwfc_metadata.json index 32548b88e..26c51759e 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-pdos-projwfc_metadata.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-pdos-projwfc_metadata.json @@ -1 +1 @@ -{"output_files": ["../wannier/TMP/kc_bands.save/atomic_proj.xml", "koopmans_workflow.pdos_atm#1(Si)_wfc#1(s)", "koopmans_workflow.pdos_atm#1(Si)_wfc#2(p)", "koopmans_workflow.pdos_atm#2(Si)_wfc#1(s)", "koopmans_workflow.pdos_atm#2(Si)_wfc#2(p)", "koopmans_workflow.pdos_tot", "projwfc.pro"]} \ No newline at end of file +{"output_files": ["../TMP/kc_bands.save/atomic_proj.xml", "koopmans_workflow.pdos_atm#1(Si)_wfc#1(s)", "koopmans_workflow.pdos_atm#1(Si)_wfc#2(p)", "koopmans_workflow.pdos_atm#2(Si)_wfc#1(s)", "koopmans_workflow.pdos_atm#2(Si)_wfc#2(p)", "koopmans_workflow.pdos_tot", "projwfc.pro"]} \ No newline at end of file diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-wannier-bands.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-wannier-bands.json index a606e4b45..1385dfbf3 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-wannier-bands.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-wannier-bands.json @@ -1,6 +1,9 @@ { "_parameters": { "calculation": "bands", + "outdir": { + "__path__": "../TMP" + }, "prefix": "kc_bands", "conv_thr": 1.6e-08, "nbnd": 10, diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-wannier-bands_metadata.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-wannier-bands_metadata.json index 5b63263bf..42798ab64 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-wannier-bands_metadata.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-wannier-bands_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc_bands.save/Si.upf", "TMP/kc_bands.save/data-file-schema.xml", "TMP/kc_bands.save/wfc1.dat", "TMP/kc_bands.save/wfc10.dat", "TMP/kc_bands.save/wfc11.dat", "TMP/kc_bands.save/wfc12.dat", "TMP/kc_bands.save/wfc13.dat", "TMP/kc_bands.save/wfc14.dat", "TMP/kc_bands.save/wfc15.dat", "TMP/kc_bands.save/wfc16.dat", "TMP/kc_bands.save/wfc17.dat", "TMP/kc_bands.save/wfc18.dat", "TMP/kc_bands.save/wfc19.dat", "TMP/kc_bands.save/wfc2.dat", "TMP/kc_bands.save/wfc20.dat", "TMP/kc_bands.save/wfc21.dat", "TMP/kc_bands.save/wfc22.dat", "TMP/kc_bands.save/wfc23.dat", "TMP/kc_bands.save/wfc24.dat", "TMP/kc_bands.save/wfc25.dat", "TMP/kc_bands.save/wfc26.dat", "TMP/kc_bands.save/wfc27.dat", "TMP/kc_bands.save/wfc28.dat", "TMP/kc_bands.save/wfc29.dat", "TMP/kc_bands.save/wfc3.dat", "TMP/kc_bands.save/wfc30.dat", "TMP/kc_bands.save/wfc31.dat", "TMP/kc_bands.save/wfc32.dat", "TMP/kc_bands.save/wfc33.dat", "TMP/kc_bands.save/wfc34.dat", "TMP/kc_bands.save/wfc35.dat", "TMP/kc_bands.save/wfc36.dat", "TMP/kc_bands.save/wfc37.dat", "TMP/kc_bands.save/wfc38.dat", "TMP/kc_bands.save/wfc39.dat", "TMP/kc_bands.save/wfc4.dat", "TMP/kc_bands.save/wfc40.dat", "TMP/kc_bands.save/wfc41.dat", "TMP/kc_bands.save/wfc42.dat", "TMP/kc_bands.save/wfc43.dat", "TMP/kc_bands.save/wfc44.dat", "TMP/kc_bands.save/wfc45.dat", "TMP/kc_bands.save/wfc46.dat", "TMP/kc_bands.save/wfc47.dat", "TMP/kc_bands.save/wfc48.dat", "TMP/kc_bands.save/wfc49.dat", "TMP/kc_bands.save/wfc5.dat", "TMP/kc_bands.save/wfc50.dat", "TMP/kc_bands.save/wfc6.dat", "TMP/kc_bands.save/wfc7.dat", "TMP/kc_bands.save/wfc8.dat", "TMP/kc_bands.save/wfc9.dat", "TMP/kc_bands.xml", "bands.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc_bands.save/Si.upf", "../TMP/kc_bands.save/data-file-schema.xml", "../TMP/kc_bands.save/wfc1.dat", "../TMP/kc_bands.save/wfc10.dat", "../TMP/kc_bands.save/wfc11.dat", "../TMP/kc_bands.save/wfc12.dat", "../TMP/kc_bands.save/wfc13.dat", "../TMP/kc_bands.save/wfc14.dat", "../TMP/kc_bands.save/wfc15.dat", "../TMP/kc_bands.save/wfc16.dat", "../TMP/kc_bands.save/wfc17.dat", "../TMP/kc_bands.save/wfc18.dat", "../TMP/kc_bands.save/wfc19.dat", "../TMP/kc_bands.save/wfc2.dat", "../TMP/kc_bands.save/wfc20.dat", "../TMP/kc_bands.save/wfc21.dat", "../TMP/kc_bands.save/wfc22.dat", "../TMP/kc_bands.save/wfc23.dat", "../TMP/kc_bands.save/wfc24.dat", "../TMP/kc_bands.save/wfc25.dat", "../TMP/kc_bands.save/wfc26.dat", "../TMP/kc_bands.save/wfc27.dat", "../TMP/kc_bands.save/wfc28.dat", "../TMP/kc_bands.save/wfc29.dat", "../TMP/kc_bands.save/wfc3.dat", "../TMP/kc_bands.save/wfc30.dat", "../TMP/kc_bands.save/wfc31.dat", "../TMP/kc_bands.save/wfc32.dat", "../TMP/kc_bands.save/wfc33.dat", "../TMP/kc_bands.save/wfc34.dat", "../TMP/kc_bands.save/wfc35.dat", "../TMP/kc_bands.save/wfc36.dat", "../TMP/kc_bands.save/wfc37.dat", "../TMP/kc_bands.save/wfc38.dat", "../TMP/kc_bands.save/wfc39.dat", "../TMP/kc_bands.save/wfc4.dat", "../TMP/kc_bands.save/wfc40.dat", "../TMP/kc_bands.save/wfc41.dat", "../TMP/kc_bands.save/wfc42.dat", "../TMP/kc_bands.save/wfc43.dat", "../TMP/kc_bands.save/wfc44.dat", "../TMP/kc_bands.save/wfc45.dat", "../TMP/kc_bands.save/wfc46.dat", "../TMP/kc_bands.save/wfc47.dat", "../TMP/kc_bands.save/wfc48.dat", "../TMP/kc_bands.save/wfc49.dat", "../TMP/kc_bands.save/wfc5.dat", "../TMP/kc_bands.save/wfc50.dat", "../TMP/kc_bands.save/wfc6.dat", "../TMP/kc_bands.save/wfc7.dat", "../TMP/kc_bands.save/wfc8.dat", "../TMP/kc_bands.save/wfc9.dat", "../TMP/kc_bands.xml", "bands.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-wannier-emp-pw2wan.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-wannier-emp-pw2wan.json index 88360e80a..3915ac545 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-wannier-emp-pw2wan.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-wannier-emp-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "__koopmans_name__": "PW2WannierSettingsDict", "__koopmans_module__": "koopmans.settings._pw2wannier" diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-wannier-nscf.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-wannier-nscf.json index 389ba8b78..fda2bb22c 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-wannier-nscf.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-wannier-nscf.json @@ -1,6 +1,9 @@ { "_parameters": { "calculation": "nscf", + "outdir": { + "__path__": "../TMP" + }, "conv_thr": 1.6e-08, "nbnd": 10, "tot_charge": 0, diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-wannier-nscf_metadata.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-wannier-nscf_metadata.json index 56ab17783..1e5e92369 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-wannier-nscf_metadata.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-wannier-nscf_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc.save/Si.upf", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfc1.dat", "TMP/kc.save/wfc10.dat", "TMP/kc.save/wfc11.dat", "TMP/kc.save/wfc12.dat", "TMP/kc.save/wfc13.dat", "TMP/kc.save/wfc14.dat", "TMP/kc.save/wfc15.dat", "TMP/kc.save/wfc16.dat", "TMP/kc.save/wfc17.dat", "TMP/kc.save/wfc18.dat", "TMP/kc.save/wfc19.dat", "TMP/kc.save/wfc2.dat", "TMP/kc.save/wfc20.dat", "TMP/kc.save/wfc21.dat", "TMP/kc.save/wfc22.dat", "TMP/kc.save/wfc23.dat", "TMP/kc.save/wfc24.dat", "TMP/kc.save/wfc25.dat", "TMP/kc.save/wfc26.dat", "TMP/kc.save/wfc27.dat", "TMP/kc.save/wfc28.dat", "TMP/kc.save/wfc29.dat", "TMP/kc.save/wfc3.dat", "TMP/kc.save/wfc30.dat", "TMP/kc.save/wfc31.dat", "TMP/kc.save/wfc32.dat", "TMP/kc.save/wfc33.dat", "TMP/kc.save/wfc34.dat", "TMP/kc.save/wfc35.dat", "TMP/kc.save/wfc36.dat", "TMP/kc.save/wfc37.dat", "TMP/kc.save/wfc38.dat", "TMP/kc.save/wfc39.dat", "TMP/kc.save/wfc4.dat", "TMP/kc.save/wfc40.dat", "TMP/kc.save/wfc41.dat", "TMP/kc.save/wfc42.dat", "TMP/kc.save/wfc43.dat", "TMP/kc.save/wfc44.dat", "TMP/kc.save/wfc45.dat", "TMP/kc.save/wfc46.dat", "TMP/kc.save/wfc47.dat", "TMP/kc.save/wfc48.dat", "TMP/kc.save/wfc49.dat", "TMP/kc.save/wfc5.dat", "TMP/kc.save/wfc50.dat", "TMP/kc.save/wfc51.dat", "TMP/kc.save/wfc52.dat", "TMP/kc.save/wfc53.dat", "TMP/kc.save/wfc54.dat", "TMP/kc.save/wfc55.dat", "TMP/kc.save/wfc56.dat", "TMP/kc.save/wfc57.dat", "TMP/kc.save/wfc58.dat", "TMP/kc.save/wfc59.dat", "TMP/kc.save/wfc6.dat", "TMP/kc.save/wfc60.dat", "TMP/kc.save/wfc61.dat", "TMP/kc.save/wfc62.dat", "TMP/kc.save/wfc63.dat", "TMP/kc.save/wfc64.dat", "TMP/kc.save/wfc7.dat", "TMP/kc.save/wfc8.dat", "TMP/kc.save/wfc9.dat", "TMP/kc.xml", "nscf.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc.save/Si.upf", "../TMP/kc.save/data-file-schema.xml", "../TMP/kc.save/wfc1.dat", "../TMP/kc.save/wfc10.dat", "../TMP/kc.save/wfc11.dat", "../TMP/kc.save/wfc12.dat", "../TMP/kc.save/wfc13.dat", "../TMP/kc.save/wfc14.dat", "../TMP/kc.save/wfc15.dat", "../TMP/kc.save/wfc16.dat", "../TMP/kc.save/wfc17.dat", "../TMP/kc.save/wfc18.dat", "../TMP/kc.save/wfc19.dat", "../TMP/kc.save/wfc2.dat", "../TMP/kc.save/wfc20.dat", "../TMP/kc.save/wfc21.dat", "../TMP/kc.save/wfc22.dat", "../TMP/kc.save/wfc23.dat", "../TMP/kc.save/wfc24.dat", "../TMP/kc.save/wfc25.dat", "../TMP/kc.save/wfc26.dat", "../TMP/kc.save/wfc27.dat", "../TMP/kc.save/wfc28.dat", "../TMP/kc.save/wfc29.dat", "../TMP/kc.save/wfc3.dat", "../TMP/kc.save/wfc30.dat", "../TMP/kc.save/wfc31.dat", "../TMP/kc.save/wfc32.dat", "../TMP/kc.save/wfc33.dat", "../TMP/kc.save/wfc34.dat", "../TMP/kc.save/wfc35.dat", "../TMP/kc.save/wfc36.dat", "../TMP/kc.save/wfc37.dat", "../TMP/kc.save/wfc38.dat", "../TMP/kc.save/wfc39.dat", "../TMP/kc.save/wfc4.dat", "../TMP/kc.save/wfc40.dat", "../TMP/kc.save/wfc41.dat", "../TMP/kc.save/wfc42.dat", "../TMP/kc.save/wfc43.dat", "../TMP/kc.save/wfc44.dat", "../TMP/kc.save/wfc45.dat", "../TMP/kc.save/wfc46.dat", "../TMP/kc.save/wfc47.dat", "../TMP/kc.save/wfc48.dat", "../TMP/kc.save/wfc49.dat", "../TMP/kc.save/wfc5.dat", "../TMP/kc.save/wfc50.dat", "../TMP/kc.save/wfc51.dat", "../TMP/kc.save/wfc52.dat", "../TMP/kc.save/wfc53.dat", "../TMP/kc.save/wfc54.dat", "../TMP/kc.save/wfc55.dat", "../TMP/kc.save/wfc56.dat", "../TMP/kc.save/wfc57.dat", "../TMP/kc.save/wfc58.dat", "../TMP/kc.save/wfc59.dat", "../TMP/kc.save/wfc6.dat", "../TMP/kc.save/wfc60.dat", "../TMP/kc.save/wfc61.dat", "../TMP/kc.save/wfc62.dat", "../TMP/kc.save/wfc63.dat", "../TMP/kc.save/wfc64.dat", "../TMP/kc.save/wfc7.dat", "../TMP/kc.save/wfc8.dat", "../TMP/kc.save/wfc9.dat", "../TMP/kc.xml", "nscf.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-wannier-occ-pw2wan.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-wannier-occ-pw2wan.json index da4c58da0..751b80f78 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-wannier-occ-pw2wan.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-wannier-occ-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "__koopmans_name__": "PW2WannierSettingsDict", "__koopmans_module__": "koopmans.settings._pw2wannier" diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-wannier-scf.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-wannier-scf.json index ca147063e..8fbdf7b35 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-wannier-scf.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-wannier-scf.json @@ -1,5 +1,8 @@ { "_parameters": { + "outdir": { + "__path__": "../TMP" + }, "conv_thr": 1.6e-08, "tot_charge": 0, "ecutwfc": 40.0, diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-wannier-scf_metadata.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-wannier-scf_metadata.json index f04aa0768..e18c56d63 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-wannier-scf_metadata.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-wannier-scf_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc.save/Si.upf", "TMP/kc.save/charge-density.dat", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfc1.dat", "TMP/kc.save/wfc2.dat", "TMP/kc.save/wfc3.dat", "TMP/kc.xml", "scf.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc.save/Si.upf", "../TMP/kc.save/charge-density.dat", "../TMP/kc.save/data-file-schema.xml", "../TMP/kc.save/wfc1.dat", "../TMP/kc.save/wfc2.dat", "../TMP/kc.save/wfc3.dat", "../TMP/kc.xml", "scf.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-emp_down-pw2wan.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-emp_down-pw2wan.json index 2fbb4017f..873b757b6 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-emp_down-pw2wan.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-emp_down-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "spin_component": "down", "__koopmans_name__": "PW2WannierSettingsDict", diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-emp_down-w2kcp.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-emp_down-w2kcp.json index b60e1383f..c11ff84bf 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-emp_down-w2kcp.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-emp_down-w2kcp.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "spin_component": "down", "__koopmans_name__": "Wann2KCPSettingsDict", diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-emp_up-pw2wan.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-emp_up-pw2wan.json index f8d15ecfb..bfdc27669 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-emp_up-pw2wan.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-emp_up-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "spin_component": "up", "__koopmans_name__": "PW2WannierSettingsDict", diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-emp_up-w2kcp.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-emp_up-w2kcp.json index 5e826a579..92e155f22 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-emp_up-w2kcp.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-emp_up-w2kcp.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "spin_component": "up", "__koopmans_name__": "Wann2KCPSettingsDict", diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-nscf.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-nscf.json index bf7c13d27..0701969ad 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-nscf.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-nscf.json @@ -1,6 +1,9 @@ { "_parameters": { "calculation": "nscf", + "outdir": { + "__path__": "../TMP" + }, "conv_thr": 1.6e-08, "nbnd": 10, "tot_charge": 0, diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-nscf_metadata.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-nscf_metadata.json index 8cb09cdea..c2dca82be 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-nscf_metadata.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-nscf_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc.save/Si.upf", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfcdw1.dat", "TMP/kc.save/wfcdw2.dat", "TMP/kc.save/wfcdw3.dat", "TMP/kc.save/wfcdw4.dat", "TMP/kc.save/wfcdw5.dat", "TMP/kc.save/wfcdw6.dat", "TMP/kc.save/wfcdw7.dat", "TMP/kc.save/wfcdw8.dat", "TMP/kc.save/wfcup1.dat", "TMP/kc.save/wfcup2.dat", "TMP/kc.save/wfcup3.dat", "TMP/kc.save/wfcup4.dat", "TMP/kc.save/wfcup5.dat", "TMP/kc.save/wfcup6.dat", "TMP/kc.save/wfcup7.dat", "TMP/kc.save/wfcup8.dat", "TMP/kc.xml", "nscf.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc.save/Si.upf", "../TMP/kc.save/data-file-schema.xml", "../TMP/kc.save/wfcdw1.dat", "../TMP/kc.save/wfcdw2.dat", "../TMP/kc.save/wfcdw3.dat", "../TMP/kc.save/wfcdw4.dat", "../TMP/kc.save/wfcdw5.dat", "../TMP/kc.save/wfcdw6.dat", "../TMP/kc.save/wfcdw7.dat", "../TMP/kc.save/wfcdw8.dat", "../TMP/kc.save/wfcup1.dat", "../TMP/kc.save/wfcup2.dat", "../TMP/kc.save/wfcup3.dat", "../TMP/kc.save/wfcup4.dat", "../TMP/kc.save/wfcup5.dat", "../TMP/kc.save/wfcup6.dat", "../TMP/kc.save/wfcup7.dat", "../TMP/kc.save/wfcup8.dat", "../TMP/kc.xml", "nscf.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-occ_down-pw2wan.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-occ_down-pw2wan.json index 2f4e47ec5..b569746f3 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-occ_down-pw2wan.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-occ_down-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "spin_component": "down", "__koopmans_name__": "PW2WannierSettingsDict", diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-occ_down-w2kcp.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-occ_down-w2kcp.json index 02b75145c..31ac2e967 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-occ_down-w2kcp.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-occ_down-w2kcp.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "spin_component": "down", "__koopmans_name__": "Wann2KCPSettingsDict", diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-occ_up-pw2wan.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-occ_up-pw2wan.json index e0d31a761..a9a437c7d 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-occ_up-pw2wan.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-occ_up-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "spin_component": "up", "__koopmans_name__": "PW2WannierSettingsDict", diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-occ_up-w2kcp.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-occ_up-w2kcp.json index 5b1390f1b..b8aca3240 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-occ_up-w2kcp.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-occ_up-w2kcp.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "spin_component": "up", "__koopmans_name__": "Wann2KCPSettingsDict", diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-scf.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-scf.json index bc288de66..70e377108 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-scf.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-scf.json @@ -1,5 +1,8 @@ { "_parameters": { + "outdir": { + "__path__": "../TMP" + }, "conv_thr": 1.6e-08, "tot_charge": 0, "tot_magnetization": 0, diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-scf_metadata.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-scf_metadata.json index 8a5857196..8475eef64 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-scf_metadata.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-scf_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc.save/Si.upf", "TMP/kc.save/charge-density.dat", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfcdw1.dat", "TMP/kc.save/wfcdw2.dat", "TMP/kc.save/wfcdw3.dat", "TMP/kc.save/wfcup1.dat", "TMP/kc.save/wfcup2.dat", "TMP/kc.save/wfcup3.dat", "TMP/kc.xml", "scf.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc.save/Si.upf", "../TMP/kc.save/charge-density.dat", "../TMP/kc.save/data-file-schema.xml", "../TMP/kc.save/wfcdw1.dat", "../TMP/kc.save/wfcdw2.dat", "../TMP/kc.save/wfcdw3.dat", "../TMP/kc.save/wfcup1.dat", "../TMP/kc.save/wfcup2.dat", "../TMP/kc.save/wfcup3.dat", "../TMP/kc.xml", "scf.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-pdos-projwfc.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-pdos-projwfc.json index 2bc55926b..36bf1733e 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-pdos-projwfc.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-pdos-projwfc.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../wannier/TMP" + "__path__": "../TMP" }, "prefix": "kc_bands", "filpdos": "koopmans_workflow", diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-pdos-projwfc_metadata.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-pdos-projwfc_metadata.json index 32548b88e..26c51759e 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-pdos-projwfc_metadata.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-pdos-projwfc_metadata.json @@ -1 +1 @@ -{"output_files": ["../wannier/TMP/kc_bands.save/atomic_proj.xml", "koopmans_workflow.pdos_atm#1(Si)_wfc#1(s)", "koopmans_workflow.pdos_atm#1(Si)_wfc#2(p)", "koopmans_workflow.pdos_atm#2(Si)_wfc#1(s)", "koopmans_workflow.pdos_atm#2(Si)_wfc#2(p)", "koopmans_workflow.pdos_tot", "projwfc.pro"]} \ No newline at end of file +{"output_files": ["../TMP/kc_bands.save/atomic_proj.xml", "koopmans_workflow.pdos_atm#1(Si)_wfc#1(s)", "koopmans_workflow.pdos_atm#1(Si)_wfc#2(p)", "koopmans_workflow.pdos_atm#2(Si)_wfc#1(s)", "koopmans_workflow.pdos_atm#2(Si)_wfc#2(p)", "koopmans_workflow.pdos_tot", "projwfc.pro"]} \ No newline at end of file diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-bands.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-bands.json index 505752e65..1f57fe098 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-bands.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-bands.json @@ -1,6 +1,9 @@ { "_parameters": { "calculation": "bands", + "outdir": { + "__path__": "../TMP" + }, "prefix": "kc_bands", "conv_thr": 1.6e-08, "nbnd": 10, diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-bands_metadata.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-bands_metadata.json index 747539332..74f05ff48 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-bands_metadata.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-bands_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc_bands.save/Si.upf", "TMP/kc_bands.save/data-file-schema.xml", "TMP/kc_bands.save/wfcdw1.dat", "TMP/kc_bands.save/wfcdw10.dat", "TMP/kc_bands.save/wfcdw11.dat", "TMP/kc_bands.save/wfcdw12.dat", "TMP/kc_bands.save/wfcdw13.dat", "TMP/kc_bands.save/wfcdw14.dat", "TMP/kc_bands.save/wfcdw15.dat", "TMP/kc_bands.save/wfcdw16.dat", "TMP/kc_bands.save/wfcdw17.dat", "TMP/kc_bands.save/wfcdw18.dat", "TMP/kc_bands.save/wfcdw19.dat", "TMP/kc_bands.save/wfcdw2.dat", "TMP/kc_bands.save/wfcdw20.dat", "TMP/kc_bands.save/wfcdw21.dat", "TMP/kc_bands.save/wfcdw22.dat", "TMP/kc_bands.save/wfcdw23.dat", "TMP/kc_bands.save/wfcdw24.dat", "TMP/kc_bands.save/wfcdw25.dat", "TMP/kc_bands.save/wfcdw26.dat", "TMP/kc_bands.save/wfcdw27.dat", "TMP/kc_bands.save/wfcdw28.dat", "TMP/kc_bands.save/wfcdw29.dat", "TMP/kc_bands.save/wfcdw3.dat", "TMP/kc_bands.save/wfcdw30.dat", "TMP/kc_bands.save/wfcdw31.dat", "TMP/kc_bands.save/wfcdw32.dat", "TMP/kc_bands.save/wfcdw33.dat", "TMP/kc_bands.save/wfcdw34.dat", "TMP/kc_bands.save/wfcdw35.dat", "TMP/kc_bands.save/wfcdw36.dat", "TMP/kc_bands.save/wfcdw37.dat", "TMP/kc_bands.save/wfcdw38.dat", "TMP/kc_bands.save/wfcdw39.dat", "TMP/kc_bands.save/wfcdw4.dat", "TMP/kc_bands.save/wfcdw40.dat", "TMP/kc_bands.save/wfcdw41.dat", "TMP/kc_bands.save/wfcdw42.dat", "TMP/kc_bands.save/wfcdw43.dat", "TMP/kc_bands.save/wfcdw44.dat", "TMP/kc_bands.save/wfcdw45.dat", "TMP/kc_bands.save/wfcdw46.dat", "TMP/kc_bands.save/wfcdw47.dat", "TMP/kc_bands.save/wfcdw48.dat", "TMP/kc_bands.save/wfcdw49.dat", "TMP/kc_bands.save/wfcdw5.dat", "TMP/kc_bands.save/wfcdw50.dat", "TMP/kc_bands.save/wfcdw6.dat", "TMP/kc_bands.save/wfcdw7.dat", "TMP/kc_bands.save/wfcdw8.dat", "TMP/kc_bands.save/wfcdw9.dat", "TMP/kc_bands.save/wfcup1.dat", "TMP/kc_bands.save/wfcup10.dat", "TMP/kc_bands.save/wfcup11.dat", "TMP/kc_bands.save/wfcup12.dat", "TMP/kc_bands.save/wfcup13.dat", "TMP/kc_bands.save/wfcup14.dat", "TMP/kc_bands.save/wfcup15.dat", "TMP/kc_bands.save/wfcup16.dat", "TMP/kc_bands.save/wfcup17.dat", "TMP/kc_bands.save/wfcup18.dat", "TMP/kc_bands.save/wfcup19.dat", "TMP/kc_bands.save/wfcup2.dat", "TMP/kc_bands.save/wfcup20.dat", "TMP/kc_bands.save/wfcup21.dat", "TMP/kc_bands.save/wfcup22.dat", "TMP/kc_bands.save/wfcup23.dat", "TMP/kc_bands.save/wfcup24.dat", "TMP/kc_bands.save/wfcup25.dat", "TMP/kc_bands.save/wfcup26.dat", "TMP/kc_bands.save/wfcup27.dat", "TMP/kc_bands.save/wfcup28.dat", "TMP/kc_bands.save/wfcup29.dat", "TMP/kc_bands.save/wfcup3.dat", "TMP/kc_bands.save/wfcup30.dat", "TMP/kc_bands.save/wfcup31.dat", "TMP/kc_bands.save/wfcup32.dat", "TMP/kc_bands.save/wfcup33.dat", "TMP/kc_bands.save/wfcup34.dat", "TMP/kc_bands.save/wfcup35.dat", "TMP/kc_bands.save/wfcup36.dat", "TMP/kc_bands.save/wfcup37.dat", "TMP/kc_bands.save/wfcup38.dat", "TMP/kc_bands.save/wfcup39.dat", "TMP/kc_bands.save/wfcup4.dat", "TMP/kc_bands.save/wfcup40.dat", "TMP/kc_bands.save/wfcup41.dat", "TMP/kc_bands.save/wfcup42.dat", "TMP/kc_bands.save/wfcup43.dat", "TMP/kc_bands.save/wfcup44.dat", "TMP/kc_bands.save/wfcup45.dat", "TMP/kc_bands.save/wfcup46.dat", "TMP/kc_bands.save/wfcup47.dat", "TMP/kc_bands.save/wfcup48.dat", "TMP/kc_bands.save/wfcup49.dat", "TMP/kc_bands.save/wfcup5.dat", "TMP/kc_bands.save/wfcup50.dat", "TMP/kc_bands.save/wfcup6.dat", "TMP/kc_bands.save/wfcup7.dat", "TMP/kc_bands.save/wfcup8.dat", "TMP/kc_bands.save/wfcup9.dat", "TMP/kc_bands.xml", "bands.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc_bands.save/Si.upf", "../TMP/kc_bands.save/data-file-schema.xml", "../TMP/kc_bands.save/wfcdw1.dat", "../TMP/kc_bands.save/wfcdw10.dat", "../TMP/kc_bands.save/wfcdw11.dat", "../TMP/kc_bands.save/wfcdw12.dat", "../TMP/kc_bands.save/wfcdw13.dat", "../TMP/kc_bands.save/wfcdw14.dat", "../TMP/kc_bands.save/wfcdw15.dat", "../TMP/kc_bands.save/wfcdw16.dat", "../TMP/kc_bands.save/wfcdw17.dat", "../TMP/kc_bands.save/wfcdw18.dat", "../TMP/kc_bands.save/wfcdw19.dat", "../TMP/kc_bands.save/wfcdw2.dat", "../TMP/kc_bands.save/wfcdw20.dat", "../TMP/kc_bands.save/wfcdw21.dat", "../TMP/kc_bands.save/wfcdw22.dat", "../TMP/kc_bands.save/wfcdw23.dat", "../TMP/kc_bands.save/wfcdw24.dat", "../TMP/kc_bands.save/wfcdw25.dat", "../TMP/kc_bands.save/wfcdw26.dat", "../TMP/kc_bands.save/wfcdw27.dat", "../TMP/kc_bands.save/wfcdw28.dat", "../TMP/kc_bands.save/wfcdw29.dat", "../TMP/kc_bands.save/wfcdw3.dat", "../TMP/kc_bands.save/wfcdw30.dat", "../TMP/kc_bands.save/wfcdw31.dat", "../TMP/kc_bands.save/wfcdw32.dat", "../TMP/kc_bands.save/wfcdw33.dat", "../TMP/kc_bands.save/wfcdw34.dat", "../TMP/kc_bands.save/wfcdw35.dat", "../TMP/kc_bands.save/wfcdw36.dat", "../TMP/kc_bands.save/wfcdw37.dat", "../TMP/kc_bands.save/wfcdw38.dat", "../TMP/kc_bands.save/wfcdw39.dat", "../TMP/kc_bands.save/wfcdw4.dat", "../TMP/kc_bands.save/wfcdw40.dat", "../TMP/kc_bands.save/wfcdw41.dat", "../TMP/kc_bands.save/wfcdw42.dat", "../TMP/kc_bands.save/wfcdw43.dat", "../TMP/kc_bands.save/wfcdw44.dat", "../TMP/kc_bands.save/wfcdw45.dat", "../TMP/kc_bands.save/wfcdw46.dat", "../TMP/kc_bands.save/wfcdw47.dat", "../TMP/kc_bands.save/wfcdw48.dat", "../TMP/kc_bands.save/wfcdw49.dat", "../TMP/kc_bands.save/wfcdw5.dat", "../TMP/kc_bands.save/wfcdw50.dat", "../TMP/kc_bands.save/wfcdw6.dat", "../TMP/kc_bands.save/wfcdw7.dat", "../TMP/kc_bands.save/wfcdw8.dat", "../TMP/kc_bands.save/wfcdw9.dat", "../TMP/kc_bands.save/wfcup1.dat", "../TMP/kc_bands.save/wfcup10.dat", "../TMP/kc_bands.save/wfcup11.dat", "../TMP/kc_bands.save/wfcup12.dat", "../TMP/kc_bands.save/wfcup13.dat", "../TMP/kc_bands.save/wfcup14.dat", "../TMP/kc_bands.save/wfcup15.dat", "../TMP/kc_bands.save/wfcup16.dat", "../TMP/kc_bands.save/wfcup17.dat", "../TMP/kc_bands.save/wfcup18.dat", "../TMP/kc_bands.save/wfcup19.dat", "../TMP/kc_bands.save/wfcup2.dat", "../TMP/kc_bands.save/wfcup20.dat", "../TMP/kc_bands.save/wfcup21.dat", "../TMP/kc_bands.save/wfcup22.dat", "../TMP/kc_bands.save/wfcup23.dat", "../TMP/kc_bands.save/wfcup24.dat", "../TMP/kc_bands.save/wfcup25.dat", "../TMP/kc_bands.save/wfcup26.dat", "../TMP/kc_bands.save/wfcup27.dat", "../TMP/kc_bands.save/wfcup28.dat", "../TMP/kc_bands.save/wfcup29.dat", "../TMP/kc_bands.save/wfcup3.dat", "../TMP/kc_bands.save/wfcup30.dat", "../TMP/kc_bands.save/wfcup31.dat", "../TMP/kc_bands.save/wfcup32.dat", "../TMP/kc_bands.save/wfcup33.dat", "../TMP/kc_bands.save/wfcup34.dat", "../TMP/kc_bands.save/wfcup35.dat", "../TMP/kc_bands.save/wfcup36.dat", "../TMP/kc_bands.save/wfcup37.dat", "../TMP/kc_bands.save/wfcup38.dat", "../TMP/kc_bands.save/wfcup39.dat", "../TMP/kc_bands.save/wfcup4.dat", "../TMP/kc_bands.save/wfcup40.dat", "../TMP/kc_bands.save/wfcup41.dat", "../TMP/kc_bands.save/wfcup42.dat", "../TMP/kc_bands.save/wfcup43.dat", "../TMP/kc_bands.save/wfcup44.dat", "../TMP/kc_bands.save/wfcup45.dat", "../TMP/kc_bands.save/wfcup46.dat", "../TMP/kc_bands.save/wfcup47.dat", "../TMP/kc_bands.save/wfcup48.dat", "../TMP/kc_bands.save/wfcup49.dat", "../TMP/kc_bands.save/wfcup5.dat", "../TMP/kc_bands.save/wfcup50.dat", "../TMP/kc_bands.save/wfcup6.dat", "../TMP/kc_bands.save/wfcup7.dat", "../TMP/kc_bands.save/wfcup8.dat", "../TMP/kc_bands.save/wfcup9.dat", "../TMP/kc_bands.xml", "bands.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-emp_down-pw2wan.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-emp_down-pw2wan.json index 2fbb4017f..873b757b6 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-emp_down-pw2wan.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-emp_down-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "spin_component": "down", "__koopmans_name__": "PW2WannierSettingsDict", diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-emp_up-pw2wan.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-emp_up-pw2wan.json index f8d15ecfb..bfdc27669 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-emp_up-pw2wan.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-emp_up-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "spin_component": "up", "__koopmans_name__": "PW2WannierSettingsDict", diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-nscf.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-nscf.json index b929d2d73..cedc48aeb 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-nscf.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-nscf.json @@ -1,6 +1,9 @@ { "_parameters": { "calculation": "nscf", + "outdir": { + "__path__": "../TMP" + }, "conv_thr": 1.6e-08, "nbnd": 10, "tot_charge": 0, diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-nscf_metadata.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-nscf_metadata.json index 6960fcbb7..cd55db1e6 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-nscf_metadata.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-nscf_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc.save/Si.upf", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfcdw1.dat", "TMP/kc.save/wfcdw10.dat", "TMP/kc.save/wfcdw11.dat", "TMP/kc.save/wfcdw12.dat", "TMP/kc.save/wfcdw13.dat", "TMP/kc.save/wfcdw14.dat", "TMP/kc.save/wfcdw15.dat", "TMP/kc.save/wfcdw16.dat", "TMP/kc.save/wfcdw17.dat", "TMP/kc.save/wfcdw18.dat", "TMP/kc.save/wfcdw19.dat", "TMP/kc.save/wfcdw2.dat", "TMP/kc.save/wfcdw20.dat", "TMP/kc.save/wfcdw21.dat", "TMP/kc.save/wfcdw22.dat", "TMP/kc.save/wfcdw23.dat", "TMP/kc.save/wfcdw24.dat", "TMP/kc.save/wfcdw25.dat", "TMP/kc.save/wfcdw26.dat", "TMP/kc.save/wfcdw27.dat", "TMP/kc.save/wfcdw28.dat", "TMP/kc.save/wfcdw29.dat", "TMP/kc.save/wfcdw3.dat", "TMP/kc.save/wfcdw30.dat", "TMP/kc.save/wfcdw31.dat", "TMP/kc.save/wfcdw32.dat", "TMP/kc.save/wfcdw33.dat", "TMP/kc.save/wfcdw34.dat", "TMP/kc.save/wfcdw35.dat", "TMP/kc.save/wfcdw36.dat", "TMP/kc.save/wfcdw37.dat", "TMP/kc.save/wfcdw38.dat", "TMP/kc.save/wfcdw39.dat", "TMP/kc.save/wfcdw4.dat", "TMP/kc.save/wfcdw40.dat", "TMP/kc.save/wfcdw41.dat", "TMP/kc.save/wfcdw42.dat", "TMP/kc.save/wfcdw43.dat", "TMP/kc.save/wfcdw44.dat", "TMP/kc.save/wfcdw45.dat", "TMP/kc.save/wfcdw46.dat", "TMP/kc.save/wfcdw47.dat", "TMP/kc.save/wfcdw48.dat", "TMP/kc.save/wfcdw49.dat", "TMP/kc.save/wfcdw5.dat", "TMP/kc.save/wfcdw50.dat", "TMP/kc.save/wfcdw51.dat", "TMP/kc.save/wfcdw52.dat", "TMP/kc.save/wfcdw53.dat", "TMP/kc.save/wfcdw54.dat", "TMP/kc.save/wfcdw55.dat", "TMP/kc.save/wfcdw56.dat", "TMP/kc.save/wfcdw57.dat", "TMP/kc.save/wfcdw58.dat", "TMP/kc.save/wfcdw59.dat", "TMP/kc.save/wfcdw6.dat", "TMP/kc.save/wfcdw60.dat", "TMP/kc.save/wfcdw61.dat", "TMP/kc.save/wfcdw62.dat", "TMP/kc.save/wfcdw63.dat", "TMP/kc.save/wfcdw64.dat", "TMP/kc.save/wfcdw7.dat", "TMP/kc.save/wfcdw8.dat", "TMP/kc.save/wfcdw9.dat", "TMP/kc.save/wfcup1.dat", "TMP/kc.save/wfcup10.dat", "TMP/kc.save/wfcup11.dat", "TMP/kc.save/wfcup12.dat", "TMP/kc.save/wfcup13.dat", "TMP/kc.save/wfcup14.dat", "TMP/kc.save/wfcup15.dat", "TMP/kc.save/wfcup16.dat", "TMP/kc.save/wfcup17.dat", "TMP/kc.save/wfcup18.dat", "TMP/kc.save/wfcup19.dat", "TMP/kc.save/wfcup2.dat", "TMP/kc.save/wfcup20.dat", "TMP/kc.save/wfcup21.dat", "TMP/kc.save/wfcup22.dat", "TMP/kc.save/wfcup23.dat", "TMP/kc.save/wfcup24.dat", "TMP/kc.save/wfcup25.dat", "TMP/kc.save/wfcup26.dat", "TMP/kc.save/wfcup27.dat", "TMP/kc.save/wfcup28.dat", "TMP/kc.save/wfcup29.dat", "TMP/kc.save/wfcup3.dat", "TMP/kc.save/wfcup30.dat", "TMP/kc.save/wfcup31.dat", "TMP/kc.save/wfcup32.dat", "TMP/kc.save/wfcup33.dat", "TMP/kc.save/wfcup34.dat", "TMP/kc.save/wfcup35.dat", "TMP/kc.save/wfcup36.dat", "TMP/kc.save/wfcup37.dat", "TMP/kc.save/wfcup38.dat", "TMP/kc.save/wfcup39.dat", "TMP/kc.save/wfcup4.dat", "TMP/kc.save/wfcup40.dat", "TMP/kc.save/wfcup41.dat", "TMP/kc.save/wfcup42.dat", "TMP/kc.save/wfcup43.dat", "TMP/kc.save/wfcup44.dat", "TMP/kc.save/wfcup45.dat", "TMP/kc.save/wfcup46.dat", "TMP/kc.save/wfcup47.dat", "TMP/kc.save/wfcup48.dat", "TMP/kc.save/wfcup49.dat", "TMP/kc.save/wfcup5.dat", "TMP/kc.save/wfcup50.dat", "TMP/kc.save/wfcup51.dat", "TMP/kc.save/wfcup52.dat", "TMP/kc.save/wfcup53.dat", "TMP/kc.save/wfcup54.dat", "TMP/kc.save/wfcup55.dat", "TMP/kc.save/wfcup56.dat", "TMP/kc.save/wfcup57.dat", "TMP/kc.save/wfcup58.dat", "TMP/kc.save/wfcup59.dat", "TMP/kc.save/wfcup6.dat", "TMP/kc.save/wfcup60.dat", "TMP/kc.save/wfcup61.dat", "TMP/kc.save/wfcup62.dat", "TMP/kc.save/wfcup63.dat", "TMP/kc.save/wfcup64.dat", "TMP/kc.save/wfcup7.dat", "TMP/kc.save/wfcup8.dat", "TMP/kc.save/wfcup9.dat", "TMP/kc.xml", "nscf.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc.save/Si.upf", "../TMP/kc.save/data-file-schema.xml", "../TMP/kc.save/wfcdw1.dat", "../TMP/kc.save/wfcdw10.dat", "../TMP/kc.save/wfcdw11.dat", "../TMP/kc.save/wfcdw12.dat", "../TMP/kc.save/wfcdw13.dat", "../TMP/kc.save/wfcdw14.dat", "../TMP/kc.save/wfcdw15.dat", "../TMP/kc.save/wfcdw16.dat", "../TMP/kc.save/wfcdw17.dat", "../TMP/kc.save/wfcdw18.dat", "../TMP/kc.save/wfcdw19.dat", "../TMP/kc.save/wfcdw2.dat", "../TMP/kc.save/wfcdw20.dat", "../TMP/kc.save/wfcdw21.dat", "../TMP/kc.save/wfcdw22.dat", "../TMP/kc.save/wfcdw23.dat", "../TMP/kc.save/wfcdw24.dat", "../TMP/kc.save/wfcdw25.dat", "../TMP/kc.save/wfcdw26.dat", "../TMP/kc.save/wfcdw27.dat", "../TMP/kc.save/wfcdw28.dat", "../TMP/kc.save/wfcdw29.dat", "../TMP/kc.save/wfcdw3.dat", "../TMP/kc.save/wfcdw30.dat", "../TMP/kc.save/wfcdw31.dat", "../TMP/kc.save/wfcdw32.dat", "../TMP/kc.save/wfcdw33.dat", "../TMP/kc.save/wfcdw34.dat", "../TMP/kc.save/wfcdw35.dat", "../TMP/kc.save/wfcdw36.dat", "../TMP/kc.save/wfcdw37.dat", "../TMP/kc.save/wfcdw38.dat", "../TMP/kc.save/wfcdw39.dat", "../TMP/kc.save/wfcdw4.dat", "../TMP/kc.save/wfcdw40.dat", "../TMP/kc.save/wfcdw41.dat", "../TMP/kc.save/wfcdw42.dat", "../TMP/kc.save/wfcdw43.dat", "../TMP/kc.save/wfcdw44.dat", "../TMP/kc.save/wfcdw45.dat", "../TMP/kc.save/wfcdw46.dat", "../TMP/kc.save/wfcdw47.dat", "../TMP/kc.save/wfcdw48.dat", "../TMP/kc.save/wfcdw49.dat", "../TMP/kc.save/wfcdw5.dat", "../TMP/kc.save/wfcdw50.dat", "../TMP/kc.save/wfcdw51.dat", "../TMP/kc.save/wfcdw52.dat", "../TMP/kc.save/wfcdw53.dat", "../TMP/kc.save/wfcdw54.dat", "../TMP/kc.save/wfcdw55.dat", "../TMP/kc.save/wfcdw56.dat", "../TMP/kc.save/wfcdw57.dat", "../TMP/kc.save/wfcdw58.dat", "../TMP/kc.save/wfcdw59.dat", "../TMP/kc.save/wfcdw6.dat", "../TMP/kc.save/wfcdw60.dat", "../TMP/kc.save/wfcdw61.dat", "../TMP/kc.save/wfcdw62.dat", "../TMP/kc.save/wfcdw63.dat", "../TMP/kc.save/wfcdw64.dat", "../TMP/kc.save/wfcdw7.dat", "../TMP/kc.save/wfcdw8.dat", "../TMP/kc.save/wfcdw9.dat", "../TMP/kc.save/wfcup1.dat", "../TMP/kc.save/wfcup10.dat", "../TMP/kc.save/wfcup11.dat", "../TMP/kc.save/wfcup12.dat", "../TMP/kc.save/wfcup13.dat", "../TMP/kc.save/wfcup14.dat", "../TMP/kc.save/wfcup15.dat", "../TMP/kc.save/wfcup16.dat", "../TMP/kc.save/wfcup17.dat", "../TMP/kc.save/wfcup18.dat", "../TMP/kc.save/wfcup19.dat", "../TMP/kc.save/wfcup2.dat", "../TMP/kc.save/wfcup20.dat", "../TMP/kc.save/wfcup21.dat", "../TMP/kc.save/wfcup22.dat", "../TMP/kc.save/wfcup23.dat", "../TMP/kc.save/wfcup24.dat", "../TMP/kc.save/wfcup25.dat", "../TMP/kc.save/wfcup26.dat", "../TMP/kc.save/wfcup27.dat", "../TMP/kc.save/wfcup28.dat", "../TMP/kc.save/wfcup29.dat", "../TMP/kc.save/wfcup3.dat", "../TMP/kc.save/wfcup30.dat", "../TMP/kc.save/wfcup31.dat", "../TMP/kc.save/wfcup32.dat", "../TMP/kc.save/wfcup33.dat", "../TMP/kc.save/wfcup34.dat", "../TMP/kc.save/wfcup35.dat", "../TMP/kc.save/wfcup36.dat", "../TMP/kc.save/wfcup37.dat", "../TMP/kc.save/wfcup38.dat", "../TMP/kc.save/wfcup39.dat", "../TMP/kc.save/wfcup4.dat", "../TMP/kc.save/wfcup40.dat", "../TMP/kc.save/wfcup41.dat", "../TMP/kc.save/wfcup42.dat", "../TMP/kc.save/wfcup43.dat", "../TMP/kc.save/wfcup44.dat", "../TMP/kc.save/wfcup45.dat", "../TMP/kc.save/wfcup46.dat", "../TMP/kc.save/wfcup47.dat", "../TMP/kc.save/wfcup48.dat", "../TMP/kc.save/wfcup49.dat", "../TMP/kc.save/wfcup5.dat", "../TMP/kc.save/wfcup50.dat", "../TMP/kc.save/wfcup51.dat", "../TMP/kc.save/wfcup52.dat", "../TMP/kc.save/wfcup53.dat", "../TMP/kc.save/wfcup54.dat", "../TMP/kc.save/wfcup55.dat", "../TMP/kc.save/wfcup56.dat", "../TMP/kc.save/wfcup57.dat", "../TMP/kc.save/wfcup58.dat", "../TMP/kc.save/wfcup59.dat", "../TMP/kc.save/wfcup6.dat", "../TMP/kc.save/wfcup60.dat", "../TMP/kc.save/wfcup61.dat", "../TMP/kc.save/wfcup62.dat", "../TMP/kc.save/wfcup63.dat", "../TMP/kc.save/wfcup64.dat", "../TMP/kc.save/wfcup7.dat", "../TMP/kc.save/wfcup8.dat", "../TMP/kc.save/wfcup9.dat", "../TMP/kc.xml", "nscf.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-occ_down-pw2wan.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-occ_down-pw2wan.json index 2f4e47ec5..b569746f3 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-occ_down-pw2wan.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-occ_down-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "spin_component": "down", "__koopmans_name__": "PW2WannierSettingsDict", diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-occ_up-pw2wan.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-occ_up-pw2wan.json index e0d31a761..a9a437c7d 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-occ_up-pw2wan.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-occ_up-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "spin_component": "up", "__koopmans_name__": "PW2WannierSettingsDict", diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-scf.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-scf.json index bc288de66..70e377108 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-scf.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-scf.json @@ -1,5 +1,8 @@ { "_parameters": { + "outdir": { + "__path__": "../TMP" + }, "conv_thr": 1.6e-08, "tot_charge": 0, "tot_magnetization": 0, diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-scf_metadata.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-scf_metadata.json index 8a5857196..8475eef64 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-scf_metadata.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-scf_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc.save/Si.upf", "TMP/kc.save/charge-density.dat", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfcdw1.dat", "TMP/kc.save/wfcdw2.dat", "TMP/kc.save/wfcdw3.dat", "TMP/kc.save/wfcup1.dat", "TMP/kc.save/wfcup2.dat", "TMP/kc.save/wfcup3.dat", "TMP/kc.xml", "scf.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc.save/Si.upf", "../TMP/kc.save/charge-density.dat", "../TMP/kc.save/data-file-schema.xml", "../TMP/kc.save/wfcdw1.dat", "../TMP/kc.save/wfcdw2.dat", "../TMP/kc.save/wfcdw3.dat", "../TMP/kc.save/wfcup1.dat", "../TMP/kc.save/wfcup2.dat", "../TMP/kc.save/wfcup3.dat", "../TMP/kc.xml", "scf.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/test_wannierize_tio20-pdos-projwfc.json b/tests/benchmarks/test_wannierize_tio20-pdos-projwfc.json index 526150112..f6ae9fb23 100644 --- a/tests/benchmarks/test_wannierize_tio20-pdos-projwfc.json +++ b/tests/benchmarks/test_wannierize_tio20-pdos-projwfc.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../wannier/TMP" + "__path__": "../TMP" }, "prefix": "kc_bands", "filpdos": "koopmans_workflow", diff --git a/tests/benchmarks/test_wannierize_tio20-pdos-projwfc_metadata.json b/tests/benchmarks/test_wannierize_tio20-pdos-projwfc_metadata.json index 3138b2194..54ebefd09 100644 --- a/tests/benchmarks/test_wannierize_tio20-pdos-projwfc_metadata.json +++ b/tests/benchmarks/test_wannierize_tio20-pdos-projwfc_metadata.json @@ -1 +1 @@ -{"output_files": ["../wannier/TMP/kc_bands.save/atomic_proj.xml", "koopmans_workflow.pdos_atm#1(Ti)_wfc#1(s)", "koopmans_workflow.pdos_atm#1(Ti)_wfc#2(p)", "koopmans_workflow.pdos_atm#1(Ti)_wfc#3(d)", "koopmans_workflow.pdos_atm#1(Ti)_wfc#4(s)", "koopmans_workflow.pdos_atm#2(Ti)_wfc#1(s)", "koopmans_workflow.pdos_atm#2(Ti)_wfc#2(p)", "koopmans_workflow.pdos_atm#2(Ti)_wfc#3(d)", "koopmans_workflow.pdos_atm#2(Ti)_wfc#4(s)", "koopmans_workflow.pdos_atm#3(O)_wfc#1(s)", "koopmans_workflow.pdos_atm#3(O)_wfc#2(p)", "koopmans_workflow.pdos_atm#4(O)_wfc#1(s)", "koopmans_workflow.pdos_atm#4(O)_wfc#2(p)", "koopmans_workflow.pdos_atm#5(O)_wfc#1(s)", "koopmans_workflow.pdos_atm#5(O)_wfc#2(p)", "koopmans_workflow.pdos_atm#6(O)_wfc#1(s)", "koopmans_workflow.pdos_atm#6(O)_wfc#2(p)", "koopmans_workflow.pdos_tot", "projwfc.pro"]} \ No newline at end of file +{"output_files": ["../TMP/kc_bands.save/atomic_proj.xml", "koopmans_workflow.pdos_atm#1(Ti)_wfc#1(s)", "koopmans_workflow.pdos_atm#1(Ti)_wfc#2(p)", "koopmans_workflow.pdos_atm#1(Ti)_wfc#3(d)", "koopmans_workflow.pdos_atm#1(Ti)_wfc#4(s)", "koopmans_workflow.pdos_atm#2(Ti)_wfc#1(s)", "koopmans_workflow.pdos_atm#2(Ti)_wfc#2(p)", "koopmans_workflow.pdos_atm#2(Ti)_wfc#3(d)", "koopmans_workflow.pdos_atm#2(Ti)_wfc#4(s)", "koopmans_workflow.pdos_atm#3(O)_wfc#1(s)", "koopmans_workflow.pdos_atm#3(O)_wfc#2(p)", "koopmans_workflow.pdos_atm#4(O)_wfc#1(s)", "koopmans_workflow.pdos_atm#4(O)_wfc#2(p)", "koopmans_workflow.pdos_atm#5(O)_wfc#1(s)", "koopmans_workflow.pdos_atm#5(O)_wfc#2(p)", "koopmans_workflow.pdos_atm#6(O)_wfc#1(s)", "koopmans_workflow.pdos_atm#6(O)_wfc#2(p)", "koopmans_workflow.pdos_tot", "projwfc.pro"]} \ No newline at end of file diff --git a/tests/benchmarks/test_wannierize_tio20-wannier-bands.json b/tests/benchmarks/test_wannierize_tio20-wannier-bands.json index 7ddd79c4d..8997c8d9c 100644 --- a/tests/benchmarks/test_wannierize_tio20-wannier-bands.json +++ b/tests/benchmarks/test_wannierize_tio20-wannier-bands.json @@ -1,6 +1,9 @@ { "_parameters": { "calculation": "bands", + "outdir": { + "__path__": "../TMP" + }, "prefix": "kc_bands", "conv_thr": 9.600000000000001e-08, "nbnd": 34, diff --git a/tests/benchmarks/test_wannierize_tio20-wannier-bands_metadata.json b/tests/benchmarks/test_wannierize_tio20-wannier-bands_metadata.json index a9c3997bc..40b683401 100644 --- a/tests/benchmarks/test_wannierize_tio20-wannier-bands_metadata.json +++ b/tests/benchmarks/test_wannierize_tio20-wannier-bands_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc_bands.save/O.upf", "TMP/kc_bands.save/Ti.upf", "TMP/kc_bands.save/data-file-schema.xml", "TMP/kc_bands.save/wfc1.dat", "TMP/kc_bands.save/wfc10.dat", "TMP/kc_bands.save/wfc11.dat", "TMP/kc_bands.save/wfc12.dat", "TMP/kc_bands.save/wfc13.dat", "TMP/kc_bands.save/wfc14.dat", "TMP/kc_bands.save/wfc2.dat", "TMP/kc_bands.save/wfc3.dat", "TMP/kc_bands.save/wfc4.dat", "TMP/kc_bands.save/wfc5.dat", "TMP/kc_bands.save/wfc6.dat", "TMP/kc_bands.save/wfc7.dat", "TMP/kc_bands.save/wfc8.dat", "TMP/kc_bands.save/wfc9.dat", "TMP/kc_bands.xml", "bands.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc_bands.save/O.upf", "../TMP/kc_bands.save/Ti.upf", "../TMP/kc_bands.save/data-file-schema.xml", "../TMP/kc_bands.save/wfc1.dat", "../TMP/kc_bands.save/wfc10.dat", "../TMP/kc_bands.save/wfc11.dat", "../TMP/kc_bands.save/wfc12.dat", "../TMP/kc_bands.save/wfc13.dat", "../TMP/kc_bands.save/wfc14.dat", "../TMP/kc_bands.save/wfc2.dat", "../TMP/kc_bands.save/wfc3.dat", "../TMP/kc_bands.save/wfc4.dat", "../TMP/kc_bands.save/wfc5.dat", "../TMP/kc_bands.save/wfc6.dat", "../TMP/kc_bands.save/wfc7.dat", "../TMP/kc_bands.save/wfc8.dat", "../TMP/kc_bands.save/wfc9.dat", "../TMP/kc_bands.xml", "bands.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/test_wannierize_tio20-wannier-emp-pw2wan.json b/tests/benchmarks/test_wannierize_tio20-wannier-emp-pw2wan.json index 32c625b44..c8498af1d 100644 --- a/tests/benchmarks/test_wannierize_tio20-wannier-emp-pw2wan.json +++ b/tests/benchmarks/test_wannierize_tio20-wannier-emp-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "__koopmans_name__": "PW2WannierSettingsDict", "__koopmans_module__": "koopmans.settings._pw2wannier" diff --git a/tests/benchmarks/test_wannierize_tio20-wannier-nscf.json b/tests/benchmarks/test_wannierize_tio20-wannier-nscf.json index 431549928..c38fe63db 100644 --- a/tests/benchmarks/test_wannierize_tio20-wannier-nscf.json +++ b/tests/benchmarks/test_wannierize_tio20-wannier-nscf.json @@ -1,6 +1,9 @@ { "_parameters": { "calculation": "nscf", + "outdir": { + "__path__": "../TMP" + }, "conv_thr": 9.600000000000001e-08, "nbnd": 34, "tot_charge": 0, diff --git a/tests/benchmarks/test_wannierize_tio20-wannier-nscf_metadata.json b/tests/benchmarks/test_wannierize_tio20-wannier-nscf_metadata.json index 5fe232c67..ce9f7f596 100644 --- a/tests/benchmarks/test_wannierize_tio20-wannier-nscf_metadata.json +++ b/tests/benchmarks/test_wannierize_tio20-wannier-nscf_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc.save/O.upf", "TMP/kc.save/Ti.upf", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfc1.dat", "TMP/kc.save/wfc2.dat", "TMP/kc.save/wfc3.dat", "TMP/kc.save/wfc4.dat", "TMP/kc.save/wfc5.dat", "TMP/kc.save/wfc6.dat", "TMP/kc.save/wfc7.dat", "TMP/kc.save/wfc8.dat", "TMP/kc.xml", "nscf.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc.save/O.upf", "../TMP/kc.save/Ti.upf", "../TMP/kc.save/data-file-schema.xml", "../TMP/kc.save/wfc1.dat", "../TMP/kc.save/wfc2.dat", "../TMP/kc.save/wfc3.dat", "../TMP/kc.save/wfc4.dat", "../TMP/kc.save/wfc5.dat", "../TMP/kc.save/wfc6.dat", "../TMP/kc.save/wfc7.dat", "../TMP/kc.save/wfc8.dat", "../TMP/kc.xml", "nscf.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/test_wannierize_tio20-wannier-occ_block1-pw2wan.json b/tests/benchmarks/test_wannierize_tio20-wannier-occ_block1-pw2wan.json index bf2f37e12..a97b70de8 100644 --- a/tests/benchmarks/test_wannierize_tio20-wannier-occ_block1-pw2wan.json +++ b/tests/benchmarks/test_wannierize_tio20-wannier-occ_block1-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "__koopmans_name__": "PW2WannierSettingsDict", "__koopmans_module__": "koopmans.settings._pw2wannier" diff --git a/tests/benchmarks/test_wannierize_tio20-wannier-occ_block2-pw2wan.json b/tests/benchmarks/test_wannierize_tio20-wannier-occ_block2-pw2wan.json index 59bcbfd3b..e93c12f46 100644 --- a/tests/benchmarks/test_wannierize_tio20-wannier-occ_block2-pw2wan.json +++ b/tests/benchmarks/test_wannierize_tio20-wannier-occ_block2-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "__koopmans_name__": "PW2WannierSettingsDict", "__koopmans_module__": "koopmans.settings._pw2wannier" diff --git a/tests/benchmarks/test_wannierize_tio20-wannier-occ_block3-pw2wan.json b/tests/benchmarks/test_wannierize_tio20-wannier-occ_block3-pw2wan.json index 1967f757f..45ab84ed2 100644 --- a/tests/benchmarks/test_wannierize_tio20-wannier-occ_block3-pw2wan.json +++ b/tests/benchmarks/test_wannierize_tio20-wannier-occ_block3-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "__koopmans_name__": "PW2WannierSettingsDict", "__koopmans_module__": "koopmans.settings._pw2wannier" diff --git a/tests/benchmarks/test_wannierize_tio20-wannier-occ_block4-pw2wan.json b/tests/benchmarks/test_wannierize_tio20-wannier-occ_block4-pw2wan.json index caec87cde..756afdab1 100644 --- a/tests/benchmarks/test_wannierize_tio20-wannier-occ_block4-pw2wan.json +++ b/tests/benchmarks/test_wannierize_tio20-wannier-occ_block4-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "__koopmans_name__": "PW2WannierSettingsDict", "__koopmans_module__": "koopmans.settings._pw2wannier" diff --git a/tests/benchmarks/test_wannierize_tio20-wannier-scf.json b/tests/benchmarks/test_wannierize_tio20-wannier-scf.json index b27c616f6..955cefce4 100644 --- a/tests/benchmarks/test_wannierize_tio20-wannier-scf.json +++ b/tests/benchmarks/test_wannierize_tio20-wannier-scf.json @@ -1,5 +1,8 @@ { "_parameters": { + "outdir": { + "__path__": "../TMP" + }, "conv_thr": 9.600000000000001e-08, "tot_charge": 0, "ecutwfc": 40.0, diff --git a/tests/benchmarks/test_wannierize_tio20-wannier-scf_metadata.json b/tests/benchmarks/test_wannierize_tio20-wannier-scf_metadata.json index 835d77d0c..30c5a4302 100644 --- a/tests/benchmarks/test_wannierize_tio20-wannier-scf_metadata.json +++ b/tests/benchmarks/test_wannierize_tio20-wannier-scf_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc.save/O.upf", "TMP/kc.save/Ti.upf", "TMP/kc.save/charge-density.dat", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfc1.dat", "TMP/kc.save/wfc2.dat", "TMP/kc.save/wfc3.dat", "TMP/kc.save/wfc4.dat", "TMP/kc.save/wfc5.dat", "TMP/kc.save/wfc6.dat", "TMP/kc.xml", "scf.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc.save/O.upf", "../TMP/kc.save/Ti.upf", "../TMP/kc.save/charge-density.dat", "../TMP/kc.save/data-file-schema.xml", "../TMP/kc.save/wfc1.dat", "../TMP/kc.save/wfc2.dat", "../TMP/kc.save/wfc3.dat", "../TMP/kc.save/wfc4.dat", "../TMP/kc.save/wfc5.dat", "../TMP/kc.save/wfc6.dat", "../TMP/kc.xml", "scf.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-2x2x2-pdos-projwfc.json b/tests/benchmarks/tutorials-tutorial_2-2x2x2-pdos-projwfc.json index 7916a8b09..8d066b386 100644 --- a/tests/benchmarks/tutorials-tutorial_2-2x2x2-pdos-projwfc.json +++ b/tests/benchmarks/tutorials-tutorial_2-2x2x2-pdos-projwfc.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../wannier/TMP" + "__path__": "../../TMP" }, "prefix": "kc_bands", "filpdos": "si", diff --git a/tests/benchmarks/tutorials-tutorial_2-2x2x2-pdos-projwfc_metadata.json b/tests/benchmarks/tutorials-tutorial_2-2x2x2-pdos-projwfc_metadata.json index 0160faccf..02cae6f63 100644 --- a/tests/benchmarks/tutorials-tutorial_2-2x2x2-pdos-projwfc_metadata.json +++ b/tests/benchmarks/tutorials-tutorial_2-2x2x2-pdos-projwfc_metadata.json @@ -1 +1 @@ -{"output_files": ["../wannier/TMP/kc_bands.save/atomic_proj.xml", "projwfc.pro", "si.pdos_atm#1(Si)_wfc#1(s)", "si.pdos_atm#1(Si)_wfc#2(p)", "si.pdos_atm#2(Si)_wfc#1(s)", "si.pdos_atm#2(Si)_wfc#2(p)", "si.pdos_tot"]} \ No newline at end of file +{"output_files": ["../../TMP/kc_bands.save/atomic_proj.xml", "projwfc.pro", "si.pdos_atm#1(Si)_wfc#1(s)", "si.pdos_atm#1(Si)_wfc#2(p)", "si.pdos_atm#2(Si)_wfc#1(s)", "si.pdos_atm#2(Si)_wfc#2(p)", "si.pdos_tot"]} \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-bands.json b/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-bands.json index 6ca6ce0d2..080e0a817 100644 --- a/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-bands.json +++ b/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-bands.json @@ -1,6 +1,9 @@ { "_parameters": { "calculation": "bands", + "outdir": { + "__path__": "../../TMP" + }, "prefix": "kc_bands", "conv_thr": 1.6e-08, "nbnd": 20, diff --git a/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-bands_metadata.json b/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-bands_metadata.json index 8d5efc933..f03f96830 100644 --- a/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-bands_metadata.json +++ b/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-bands_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc_bands.save/Si.upf", "TMP/kc_bands.save/data-file-schema.xml", "TMP/kc_bands.save/wfc1.dat", "TMP/kc_bands.save/wfc10.dat", "TMP/kc_bands.save/wfc11.dat", "TMP/kc_bands.save/wfc12.dat", "TMP/kc_bands.save/wfc13.dat", "TMP/kc_bands.save/wfc14.dat", "TMP/kc_bands.save/wfc15.dat", "TMP/kc_bands.save/wfc16.dat", "TMP/kc_bands.save/wfc17.dat", "TMP/kc_bands.save/wfc18.dat", "TMP/kc_bands.save/wfc19.dat", "TMP/kc_bands.save/wfc2.dat", "TMP/kc_bands.save/wfc20.dat", "TMP/kc_bands.save/wfc21.dat", "TMP/kc_bands.save/wfc22.dat", "TMP/kc_bands.save/wfc23.dat", "TMP/kc_bands.save/wfc24.dat", "TMP/kc_bands.save/wfc25.dat", "TMP/kc_bands.save/wfc26.dat", "TMP/kc_bands.save/wfc27.dat", "TMP/kc_bands.save/wfc28.dat", "TMP/kc_bands.save/wfc29.dat", "TMP/kc_bands.save/wfc3.dat", "TMP/kc_bands.save/wfc30.dat", "TMP/kc_bands.save/wfc31.dat", "TMP/kc_bands.save/wfc32.dat", "TMP/kc_bands.save/wfc33.dat", "TMP/kc_bands.save/wfc34.dat", "TMP/kc_bands.save/wfc35.dat", "TMP/kc_bands.save/wfc36.dat", "TMP/kc_bands.save/wfc37.dat", "TMP/kc_bands.save/wfc38.dat", "TMP/kc_bands.save/wfc39.dat", "TMP/kc_bands.save/wfc4.dat", "TMP/kc_bands.save/wfc40.dat", "TMP/kc_bands.save/wfc41.dat", "TMP/kc_bands.save/wfc42.dat", "TMP/kc_bands.save/wfc43.dat", "TMP/kc_bands.save/wfc5.dat", "TMP/kc_bands.save/wfc6.dat", "TMP/kc_bands.save/wfc7.dat", "TMP/kc_bands.save/wfc8.dat", "TMP/kc_bands.save/wfc9.dat", "TMP/kc_bands.xml", "bands.pwo"]} \ No newline at end of file +{"output_files": ["../../TMP/kc_bands.save/Si.upf", "../../TMP/kc_bands.save/data-file-schema.xml", "../../TMP/kc_bands.save/wfc1.dat", "../../TMP/kc_bands.save/wfc10.dat", "../../TMP/kc_bands.save/wfc11.dat", "../../TMP/kc_bands.save/wfc12.dat", "../../TMP/kc_bands.save/wfc13.dat", "../../TMP/kc_bands.save/wfc14.dat", "../../TMP/kc_bands.save/wfc15.dat", "../../TMP/kc_bands.save/wfc16.dat", "../../TMP/kc_bands.save/wfc17.dat", "../../TMP/kc_bands.save/wfc18.dat", "../../TMP/kc_bands.save/wfc19.dat", "../../TMP/kc_bands.save/wfc2.dat", "../../TMP/kc_bands.save/wfc20.dat", "../../TMP/kc_bands.save/wfc21.dat", "../../TMP/kc_bands.save/wfc22.dat", "../../TMP/kc_bands.save/wfc23.dat", "../../TMP/kc_bands.save/wfc24.dat", "../../TMP/kc_bands.save/wfc25.dat", "../../TMP/kc_bands.save/wfc26.dat", "../../TMP/kc_bands.save/wfc27.dat", "../../TMP/kc_bands.save/wfc28.dat", "../../TMP/kc_bands.save/wfc29.dat", "../../TMP/kc_bands.save/wfc3.dat", "../../TMP/kc_bands.save/wfc30.dat", "../../TMP/kc_bands.save/wfc31.dat", "../../TMP/kc_bands.save/wfc32.dat", "../../TMP/kc_bands.save/wfc33.dat", "../../TMP/kc_bands.save/wfc34.dat", "../../TMP/kc_bands.save/wfc35.dat", "../../TMP/kc_bands.save/wfc36.dat", "../../TMP/kc_bands.save/wfc37.dat", "../../TMP/kc_bands.save/wfc38.dat", "../../TMP/kc_bands.save/wfc39.dat", "../../TMP/kc_bands.save/wfc4.dat", "../../TMP/kc_bands.save/wfc40.dat", "../../TMP/kc_bands.save/wfc41.dat", "../../TMP/kc_bands.save/wfc42.dat", "../../TMP/kc_bands.save/wfc43.dat", "../../TMP/kc_bands.save/wfc5.dat", "../../TMP/kc_bands.save/wfc6.dat", "../../TMP/kc_bands.save/wfc7.dat", "../../TMP/kc_bands.save/wfc8.dat", "../../TMP/kc_bands.save/wfc9.dat", "../../TMP/kc_bands.xml", "bands.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-emp-pw2wan.json b/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-emp-pw2wan.json index 2ea035bda..4051c6979 100644 --- a/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-emp-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-emp-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../../TMP" }, "__koopmans_name__": "PW2WannierSettingsDict", "__koopmans_module__": "koopmans.settings._pw2wannier" diff --git a/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-nscf.json index 028c5dd8e..ba839f81c 100644 --- a/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-nscf.json @@ -1,6 +1,9 @@ { "_parameters": { "calculation": "nscf", + "outdir": { + "__path__": "../../TMP" + }, "conv_thr": 1.6e-08, "nbnd": 20, "tot_charge": 0, diff --git a/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-nscf_metadata.json b/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-nscf_metadata.json index a1e4ea897..1c091a7de 100644 --- a/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-nscf_metadata.json +++ b/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-nscf_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc.save/Si.upf", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfc1.dat", "TMP/kc.save/wfc2.dat", "TMP/kc.save/wfc3.dat", "TMP/kc.save/wfc4.dat", "TMP/kc.save/wfc5.dat", "TMP/kc.save/wfc6.dat", "TMP/kc.save/wfc7.dat", "TMP/kc.save/wfc8.dat", "TMP/kc.xml", "nscf.pwo"]} \ No newline at end of file +{"output_files": ["../../TMP/kc.save/Si.upf", "../../TMP/kc.save/data-file-schema.xml", "../../TMP/kc.save/wfc1.dat", "../../TMP/kc.save/wfc2.dat", "../../TMP/kc.save/wfc3.dat", "../../TMP/kc.save/wfc4.dat", "../../TMP/kc.save/wfc5.dat", "../../TMP/kc.save/wfc6.dat", "../../TMP/kc.save/wfc7.dat", "../../TMP/kc.save/wfc8.dat", "../../TMP/kc.xml", "nscf.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-occ-pw2wan.json b/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-occ-pw2wan.json index 04ab84280..c4446f482 100644 --- a/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-occ-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-occ-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../../TMP" }, "__koopmans_name__": "PW2WannierSettingsDict", "__koopmans_module__": "koopmans.settings._pw2wannier" diff --git a/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-scf.json index 6689bde0d..17ee71af3 100644 --- a/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-scf.json @@ -1,5 +1,8 @@ { "_parameters": { + "outdir": { + "__path__": "../../TMP" + }, "conv_thr": 1.6e-08, "tot_charge": 0, "ecutwfc": 60.0, diff --git a/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-scf_metadata.json b/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-scf_metadata.json index f04aa0768..d69a11730 100644 --- a/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-scf_metadata.json +++ b/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-scf_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc.save/Si.upf", "TMP/kc.save/charge-density.dat", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfc1.dat", "TMP/kc.save/wfc2.dat", "TMP/kc.save/wfc3.dat", "TMP/kc.xml", "scf.pwo"]} \ No newline at end of file +{"output_files": ["../../TMP/kc.save/Si.upf", "../../TMP/kc.save/charge-density.dat", "../../TMP/kc.save/data-file-schema.xml", "../../TMP/kc.save/wfc1.dat", "../../TMP/kc.save/wfc2.dat", "../../TMP/kc.save/wfc3.dat", "../../TMP/kc.xml", "scf.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-4x4x4-pdos-projwfc.json b/tests/benchmarks/tutorials-tutorial_2-4x4x4-pdos-projwfc.json index d198b1ed9..2836adb39 100644 --- a/tests/benchmarks/tutorials-tutorial_2-4x4x4-pdos-projwfc.json +++ b/tests/benchmarks/tutorials-tutorial_2-4x4x4-pdos-projwfc.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../wannier/TMP" + "__path__": "../../TMP" }, "prefix": "kc_bands", "filpdos": "si", diff --git a/tests/benchmarks/tutorials-tutorial_2-4x4x4-pdos-projwfc_metadata.json b/tests/benchmarks/tutorials-tutorial_2-4x4x4-pdos-projwfc_metadata.json index 0160faccf..02cae6f63 100644 --- a/tests/benchmarks/tutorials-tutorial_2-4x4x4-pdos-projwfc_metadata.json +++ b/tests/benchmarks/tutorials-tutorial_2-4x4x4-pdos-projwfc_metadata.json @@ -1 +1 @@ -{"output_files": ["../wannier/TMP/kc_bands.save/atomic_proj.xml", "projwfc.pro", "si.pdos_atm#1(Si)_wfc#1(s)", "si.pdos_atm#1(Si)_wfc#2(p)", "si.pdos_atm#2(Si)_wfc#1(s)", "si.pdos_atm#2(Si)_wfc#2(p)", "si.pdos_tot"]} \ No newline at end of file +{"output_files": ["../../TMP/kc_bands.save/atomic_proj.xml", "projwfc.pro", "si.pdos_atm#1(Si)_wfc#1(s)", "si.pdos_atm#1(Si)_wfc#2(p)", "si.pdos_atm#2(Si)_wfc#1(s)", "si.pdos_atm#2(Si)_wfc#2(p)", "si.pdos_tot"]} \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-bands.json b/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-bands.json index f062caa0a..6288edb67 100644 --- a/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-bands.json +++ b/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-bands.json @@ -1,6 +1,9 @@ { "_parameters": { "calculation": "bands", + "outdir": { + "__path__": "../../TMP" + }, "prefix": "kc_bands", "conv_thr": 1.6e-08, "nbnd": 20, diff --git a/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-bands_metadata.json b/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-bands_metadata.json index 8d5efc933..f03f96830 100644 --- a/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-bands_metadata.json +++ b/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-bands_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc_bands.save/Si.upf", "TMP/kc_bands.save/data-file-schema.xml", "TMP/kc_bands.save/wfc1.dat", "TMP/kc_bands.save/wfc10.dat", "TMP/kc_bands.save/wfc11.dat", "TMP/kc_bands.save/wfc12.dat", "TMP/kc_bands.save/wfc13.dat", "TMP/kc_bands.save/wfc14.dat", "TMP/kc_bands.save/wfc15.dat", "TMP/kc_bands.save/wfc16.dat", "TMP/kc_bands.save/wfc17.dat", "TMP/kc_bands.save/wfc18.dat", "TMP/kc_bands.save/wfc19.dat", "TMP/kc_bands.save/wfc2.dat", "TMP/kc_bands.save/wfc20.dat", "TMP/kc_bands.save/wfc21.dat", "TMP/kc_bands.save/wfc22.dat", "TMP/kc_bands.save/wfc23.dat", "TMP/kc_bands.save/wfc24.dat", "TMP/kc_bands.save/wfc25.dat", "TMP/kc_bands.save/wfc26.dat", "TMP/kc_bands.save/wfc27.dat", "TMP/kc_bands.save/wfc28.dat", "TMP/kc_bands.save/wfc29.dat", "TMP/kc_bands.save/wfc3.dat", "TMP/kc_bands.save/wfc30.dat", "TMP/kc_bands.save/wfc31.dat", "TMP/kc_bands.save/wfc32.dat", "TMP/kc_bands.save/wfc33.dat", "TMP/kc_bands.save/wfc34.dat", "TMP/kc_bands.save/wfc35.dat", "TMP/kc_bands.save/wfc36.dat", "TMP/kc_bands.save/wfc37.dat", "TMP/kc_bands.save/wfc38.dat", "TMP/kc_bands.save/wfc39.dat", "TMP/kc_bands.save/wfc4.dat", "TMP/kc_bands.save/wfc40.dat", "TMP/kc_bands.save/wfc41.dat", "TMP/kc_bands.save/wfc42.dat", "TMP/kc_bands.save/wfc43.dat", "TMP/kc_bands.save/wfc5.dat", "TMP/kc_bands.save/wfc6.dat", "TMP/kc_bands.save/wfc7.dat", "TMP/kc_bands.save/wfc8.dat", "TMP/kc_bands.save/wfc9.dat", "TMP/kc_bands.xml", "bands.pwo"]} \ No newline at end of file +{"output_files": ["../../TMP/kc_bands.save/Si.upf", "../../TMP/kc_bands.save/data-file-schema.xml", "../../TMP/kc_bands.save/wfc1.dat", "../../TMP/kc_bands.save/wfc10.dat", "../../TMP/kc_bands.save/wfc11.dat", "../../TMP/kc_bands.save/wfc12.dat", "../../TMP/kc_bands.save/wfc13.dat", "../../TMP/kc_bands.save/wfc14.dat", "../../TMP/kc_bands.save/wfc15.dat", "../../TMP/kc_bands.save/wfc16.dat", "../../TMP/kc_bands.save/wfc17.dat", "../../TMP/kc_bands.save/wfc18.dat", "../../TMP/kc_bands.save/wfc19.dat", "../../TMP/kc_bands.save/wfc2.dat", "../../TMP/kc_bands.save/wfc20.dat", "../../TMP/kc_bands.save/wfc21.dat", "../../TMP/kc_bands.save/wfc22.dat", "../../TMP/kc_bands.save/wfc23.dat", "../../TMP/kc_bands.save/wfc24.dat", "../../TMP/kc_bands.save/wfc25.dat", "../../TMP/kc_bands.save/wfc26.dat", "../../TMP/kc_bands.save/wfc27.dat", "../../TMP/kc_bands.save/wfc28.dat", "../../TMP/kc_bands.save/wfc29.dat", "../../TMP/kc_bands.save/wfc3.dat", "../../TMP/kc_bands.save/wfc30.dat", "../../TMP/kc_bands.save/wfc31.dat", "../../TMP/kc_bands.save/wfc32.dat", "../../TMP/kc_bands.save/wfc33.dat", "../../TMP/kc_bands.save/wfc34.dat", "../../TMP/kc_bands.save/wfc35.dat", "../../TMP/kc_bands.save/wfc36.dat", "../../TMP/kc_bands.save/wfc37.dat", "../../TMP/kc_bands.save/wfc38.dat", "../../TMP/kc_bands.save/wfc39.dat", "../../TMP/kc_bands.save/wfc4.dat", "../../TMP/kc_bands.save/wfc40.dat", "../../TMP/kc_bands.save/wfc41.dat", "../../TMP/kc_bands.save/wfc42.dat", "../../TMP/kc_bands.save/wfc43.dat", "../../TMP/kc_bands.save/wfc5.dat", "../../TMP/kc_bands.save/wfc6.dat", "../../TMP/kc_bands.save/wfc7.dat", "../../TMP/kc_bands.save/wfc8.dat", "../../TMP/kc_bands.save/wfc9.dat", "../../TMP/kc_bands.xml", "bands.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-emp-pw2wan.json b/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-emp-pw2wan.json index 2ea035bda..4051c6979 100644 --- a/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-emp-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-emp-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../../TMP" }, "__koopmans_name__": "PW2WannierSettingsDict", "__koopmans_module__": "koopmans.settings._pw2wannier" diff --git a/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-nscf.json index b865cf15b..13112958a 100644 --- a/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-nscf.json @@ -1,6 +1,9 @@ { "_parameters": { "calculation": "nscf", + "outdir": { + "__path__": "../../TMP" + }, "conv_thr": 1.6e-08, "nbnd": 20, "tot_charge": 0, diff --git a/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-nscf_metadata.json b/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-nscf_metadata.json index 56ab17783..c5f6cecec 100644 --- a/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-nscf_metadata.json +++ b/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-nscf_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc.save/Si.upf", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfc1.dat", "TMP/kc.save/wfc10.dat", "TMP/kc.save/wfc11.dat", "TMP/kc.save/wfc12.dat", "TMP/kc.save/wfc13.dat", "TMP/kc.save/wfc14.dat", "TMP/kc.save/wfc15.dat", "TMP/kc.save/wfc16.dat", "TMP/kc.save/wfc17.dat", "TMP/kc.save/wfc18.dat", "TMP/kc.save/wfc19.dat", "TMP/kc.save/wfc2.dat", "TMP/kc.save/wfc20.dat", "TMP/kc.save/wfc21.dat", "TMP/kc.save/wfc22.dat", "TMP/kc.save/wfc23.dat", "TMP/kc.save/wfc24.dat", "TMP/kc.save/wfc25.dat", "TMP/kc.save/wfc26.dat", "TMP/kc.save/wfc27.dat", "TMP/kc.save/wfc28.dat", "TMP/kc.save/wfc29.dat", "TMP/kc.save/wfc3.dat", "TMP/kc.save/wfc30.dat", "TMP/kc.save/wfc31.dat", "TMP/kc.save/wfc32.dat", "TMP/kc.save/wfc33.dat", "TMP/kc.save/wfc34.dat", "TMP/kc.save/wfc35.dat", "TMP/kc.save/wfc36.dat", "TMP/kc.save/wfc37.dat", "TMP/kc.save/wfc38.dat", "TMP/kc.save/wfc39.dat", "TMP/kc.save/wfc4.dat", "TMP/kc.save/wfc40.dat", "TMP/kc.save/wfc41.dat", "TMP/kc.save/wfc42.dat", "TMP/kc.save/wfc43.dat", "TMP/kc.save/wfc44.dat", "TMP/kc.save/wfc45.dat", "TMP/kc.save/wfc46.dat", "TMP/kc.save/wfc47.dat", "TMP/kc.save/wfc48.dat", "TMP/kc.save/wfc49.dat", "TMP/kc.save/wfc5.dat", "TMP/kc.save/wfc50.dat", "TMP/kc.save/wfc51.dat", "TMP/kc.save/wfc52.dat", "TMP/kc.save/wfc53.dat", "TMP/kc.save/wfc54.dat", "TMP/kc.save/wfc55.dat", "TMP/kc.save/wfc56.dat", "TMP/kc.save/wfc57.dat", "TMP/kc.save/wfc58.dat", "TMP/kc.save/wfc59.dat", "TMP/kc.save/wfc6.dat", "TMP/kc.save/wfc60.dat", "TMP/kc.save/wfc61.dat", "TMP/kc.save/wfc62.dat", "TMP/kc.save/wfc63.dat", "TMP/kc.save/wfc64.dat", "TMP/kc.save/wfc7.dat", "TMP/kc.save/wfc8.dat", "TMP/kc.save/wfc9.dat", "TMP/kc.xml", "nscf.pwo"]} \ No newline at end of file +{"output_files": ["../../TMP/kc.save/Si.upf", "../../TMP/kc.save/data-file-schema.xml", "../../TMP/kc.save/wfc1.dat", "../../TMP/kc.save/wfc10.dat", "../../TMP/kc.save/wfc11.dat", "../../TMP/kc.save/wfc12.dat", "../../TMP/kc.save/wfc13.dat", "../../TMP/kc.save/wfc14.dat", "../../TMP/kc.save/wfc15.dat", "../../TMP/kc.save/wfc16.dat", "../../TMP/kc.save/wfc17.dat", "../../TMP/kc.save/wfc18.dat", "../../TMP/kc.save/wfc19.dat", "../../TMP/kc.save/wfc2.dat", "../../TMP/kc.save/wfc20.dat", "../../TMP/kc.save/wfc21.dat", "../../TMP/kc.save/wfc22.dat", "../../TMP/kc.save/wfc23.dat", "../../TMP/kc.save/wfc24.dat", "../../TMP/kc.save/wfc25.dat", "../../TMP/kc.save/wfc26.dat", "../../TMP/kc.save/wfc27.dat", "../../TMP/kc.save/wfc28.dat", "../../TMP/kc.save/wfc29.dat", "../../TMP/kc.save/wfc3.dat", "../../TMP/kc.save/wfc30.dat", "../../TMP/kc.save/wfc31.dat", "../../TMP/kc.save/wfc32.dat", "../../TMP/kc.save/wfc33.dat", "../../TMP/kc.save/wfc34.dat", "../../TMP/kc.save/wfc35.dat", "../../TMP/kc.save/wfc36.dat", "../../TMP/kc.save/wfc37.dat", "../../TMP/kc.save/wfc38.dat", "../../TMP/kc.save/wfc39.dat", "../../TMP/kc.save/wfc4.dat", "../../TMP/kc.save/wfc40.dat", "../../TMP/kc.save/wfc41.dat", "../../TMP/kc.save/wfc42.dat", "../../TMP/kc.save/wfc43.dat", "../../TMP/kc.save/wfc44.dat", "../../TMP/kc.save/wfc45.dat", "../../TMP/kc.save/wfc46.dat", "../../TMP/kc.save/wfc47.dat", "../../TMP/kc.save/wfc48.dat", "../../TMP/kc.save/wfc49.dat", "../../TMP/kc.save/wfc5.dat", "../../TMP/kc.save/wfc50.dat", "../../TMP/kc.save/wfc51.dat", "../../TMP/kc.save/wfc52.dat", "../../TMP/kc.save/wfc53.dat", "../../TMP/kc.save/wfc54.dat", "../../TMP/kc.save/wfc55.dat", "../../TMP/kc.save/wfc56.dat", "../../TMP/kc.save/wfc57.dat", "../../TMP/kc.save/wfc58.dat", "../../TMP/kc.save/wfc59.dat", "../../TMP/kc.save/wfc6.dat", "../../TMP/kc.save/wfc60.dat", "../../TMP/kc.save/wfc61.dat", "../../TMP/kc.save/wfc62.dat", "../../TMP/kc.save/wfc63.dat", "../../TMP/kc.save/wfc64.dat", "../../TMP/kc.save/wfc7.dat", "../../TMP/kc.save/wfc8.dat", "../../TMP/kc.save/wfc9.dat", "../../TMP/kc.xml", "nscf.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-occ-pw2wan.json b/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-occ-pw2wan.json index 04ab84280..c4446f482 100644 --- a/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-occ-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-occ-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../../TMP" }, "__koopmans_name__": "PW2WannierSettingsDict", "__koopmans_module__": "koopmans.settings._pw2wannier" diff --git a/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-scf.json index 1921fffbd..a4c679b83 100644 --- a/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-scf.json @@ -1,5 +1,8 @@ { "_parameters": { + "outdir": { + "__path__": "../../TMP" + }, "conv_thr": 1.6e-08, "tot_charge": 0, "ecutwfc": 60.0, diff --git a/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-scf_metadata.json b/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-scf_metadata.json index 03cceb7aa..c7f448468 100644 --- a/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-scf_metadata.json +++ b/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-scf_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc.save/Si.upf", "TMP/kc.save/charge-density.dat", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfc1.dat", "TMP/kc.save/wfc2.dat", "TMP/kc.save/wfc3.dat", "TMP/kc.save/wfc4.dat", "TMP/kc.save/wfc5.dat", "TMP/kc.save/wfc6.dat", "TMP/kc.save/wfc7.dat", "TMP/kc.save/wfc8.dat", "TMP/kc.xml", "scf.pwo"]} \ No newline at end of file +{"output_files": ["../../TMP/kc.save/Si.upf", "../../TMP/kc.save/charge-density.dat", "../../TMP/kc.save/data-file-schema.xml", "../../TMP/kc.save/wfc1.dat", "../../TMP/kc.save/wfc2.dat", "../../TMP/kc.save/wfc3.dat", "../../TMP/kc.save/wfc4.dat", "../../TMP/kc.save/wfc5.dat", "../../TMP/kc.save/wfc6.dat", "../../TMP/kc.save/wfc7.dat", "../../TMP/kc.save/wfc8.dat", "../../TMP/kc.xml", "scf.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-8x8x8-pdos-projwfc.json b/tests/benchmarks/tutorials-tutorial_2-8x8x8-pdos-projwfc.json index 5cbf6d253..3a36d7548 100644 --- a/tests/benchmarks/tutorials-tutorial_2-8x8x8-pdos-projwfc.json +++ b/tests/benchmarks/tutorials-tutorial_2-8x8x8-pdos-projwfc.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../wannier/TMP" + "__path__": "../../TMP" }, "prefix": "kc_bands", "filpdos": "si", diff --git a/tests/benchmarks/tutorials-tutorial_2-8x8x8-pdos-projwfc_metadata.json b/tests/benchmarks/tutorials-tutorial_2-8x8x8-pdos-projwfc_metadata.json index 0160faccf..02cae6f63 100644 --- a/tests/benchmarks/tutorials-tutorial_2-8x8x8-pdos-projwfc_metadata.json +++ b/tests/benchmarks/tutorials-tutorial_2-8x8x8-pdos-projwfc_metadata.json @@ -1 +1 @@ -{"output_files": ["../wannier/TMP/kc_bands.save/atomic_proj.xml", "projwfc.pro", "si.pdos_atm#1(Si)_wfc#1(s)", "si.pdos_atm#1(Si)_wfc#2(p)", "si.pdos_atm#2(Si)_wfc#1(s)", "si.pdos_atm#2(Si)_wfc#2(p)", "si.pdos_tot"]} \ No newline at end of file +{"output_files": ["../../TMP/kc_bands.save/atomic_proj.xml", "projwfc.pro", "si.pdos_atm#1(Si)_wfc#1(s)", "si.pdos_atm#1(Si)_wfc#2(p)", "si.pdos_atm#2(Si)_wfc#1(s)", "si.pdos_atm#2(Si)_wfc#2(p)", "si.pdos_tot"]} \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-bands.json b/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-bands.json index 2bb23b5ec..f762f2a55 100644 --- a/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-bands.json +++ b/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-bands.json @@ -1,6 +1,9 @@ { "_parameters": { "calculation": "bands", + "outdir": { + "__path__": "../../TMP" + }, "prefix": "kc_bands", "conv_thr": 1.6e-08, "nbnd": 20, diff --git a/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-bands_metadata.json b/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-bands_metadata.json index 8d5efc933..f03f96830 100644 --- a/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-bands_metadata.json +++ b/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-bands_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc_bands.save/Si.upf", "TMP/kc_bands.save/data-file-schema.xml", "TMP/kc_bands.save/wfc1.dat", "TMP/kc_bands.save/wfc10.dat", "TMP/kc_bands.save/wfc11.dat", "TMP/kc_bands.save/wfc12.dat", "TMP/kc_bands.save/wfc13.dat", "TMP/kc_bands.save/wfc14.dat", "TMP/kc_bands.save/wfc15.dat", "TMP/kc_bands.save/wfc16.dat", "TMP/kc_bands.save/wfc17.dat", "TMP/kc_bands.save/wfc18.dat", "TMP/kc_bands.save/wfc19.dat", "TMP/kc_bands.save/wfc2.dat", "TMP/kc_bands.save/wfc20.dat", "TMP/kc_bands.save/wfc21.dat", "TMP/kc_bands.save/wfc22.dat", "TMP/kc_bands.save/wfc23.dat", "TMP/kc_bands.save/wfc24.dat", "TMP/kc_bands.save/wfc25.dat", "TMP/kc_bands.save/wfc26.dat", "TMP/kc_bands.save/wfc27.dat", "TMP/kc_bands.save/wfc28.dat", "TMP/kc_bands.save/wfc29.dat", "TMP/kc_bands.save/wfc3.dat", "TMP/kc_bands.save/wfc30.dat", "TMP/kc_bands.save/wfc31.dat", "TMP/kc_bands.save/wfc32.dat", "TMP/kc_bands.save/wfc33.dat", "TMP/kc_bands.save/wfc34.dat", "TMP/kc_bands.save/wfc35.dat", "TMP/kc_bands.save/wfc36.dat", "TMP/kc_bands.save/wfc37.dat", "TMP/kc_bands.save/wfc38.dat", "TMP/kc_bands.save/wfc39.dat", "TMP/kc_bands.save/wfc4.dat", "TMP/kc_bands.save/wfc40.dat", "TMP/kc_bands.save/wfc41.dat", "TMP/kc_bands.save/wfc42.dat", "TMP/kc_bands.save/wfc43.dat", "TMP/kc_bands.save/wfc5.dat", "TMP/kc_bands.save/wfc6.dat", "TMP/kc_bands.save/wfc7.dat", "TMP/kc_bands.save/wfc8.dat", "TMP/kc_bands.save/wfc9.dat", "TMP/kc_bands.xml", "bands.pwo"]} \ No newline at end of file +{"output_files": ["../../TMP/kc_bands.save/Si.upf", "../../TMP/kc_bands.save/data-file-schema.xml", "../../TMP/kc_bands.save/wfc1.dat", "../../TMP/kc_bands.save/wfc10.dat", "../../TMP/kc_bands.save/wfc11.dat", "../../TMP/kc_bands.save/wfc12.dat", "../../TMP/kc_bands.save/wfc13.dat", "../../TMP/kc_bands.save/wfc14.dat", "../../TMP/kc_bands.save/wfc15.dat", "../../TMP/kc_bands.save/wfc16.dat", "../../TMP/kc_bands.save/wfc17.dat", "../../TMP/kc_bands.save/wfc18.dat", "../../TMP/kc_bands.save/wfc19.dat", "../../TMP/kc_bands.save/wfc2.dat", "../../TMP/kc_bands.save/wfc20.dat", "../../TMP/kc_bands.save/wfc21.dat", "../../TMP/kc_bands.save/wfc22.dat", "../../TMP/kc_bands.save/wfc23.dat", "../../TMP/kc_bands.save/wfc24.dat", "../../TMP/kc_bands.save/wfc25.dat", "../../TMP/kc_bands.save/wfc26.dat", "../../TMP/kc_bands.save/wfc27.dat", "../../TMP/kc_bands.save/wfc28.dat", "../../TMP/kc_bands.save/wfc29.dat", "../../TMP/kc_bands.save/wfc3.dat", "../../TMP/kc_bands.save/wfc30.dat", "../../TMP/kc_bands.save/wfc31.dat", "../../TMP/kc_bands.save/wfc32.dat", "../../TMP/kc_bands.save/wfc33.dat", "../../TMP/kc_bands.save/wfc34.dat", "../../TMP/kc_bands.save/wfc35.dat", "../../TMP/kc_bands.save/wfc36.dat", "../../TMP/kc_bands.save/wfc37.dat", "../../TMP/kc_bands.save/wfc38.dat", "../../TMP/kc_bands.save/wfc39.dat", "../../TMP/kc_bands.save/wfc4.dat", "../../TMP/kc_bands.save/wfc40.dat", "../../TMP/kc_bands.save/wfc41.dat", "../../TMP/kc_bands.save/wfc42.dat", "../../TMP/kc_bands.save/wfc43.dat", "../../TMP/kc_bands.save/wfc5.dat", "../../TMP/kc_bands.save/wfc6.dat", "../../TMP/kc_bands.save/wfc7.dat", "../../TMP/kc_bands.save/wfc8.dat", "../../TMP/kc_bands.save/wfc9.dat", "../../TMP/kc_bands.xml", "bands.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-emp-pw2wan.json b/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-emp-pw2wan.json index 2ea035bda..4051c6979 100644 --- a/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-emp-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-emp-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../../TMP" }, "__koopmans_name__": "PW2WannierSettingsDict", "__koopmans_module__": "koopmans.settings._pw2wannier" diff --git a/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-nscf.json index 1f81136ad..943349829 100644 --- a/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-nscf.json @@ -1,6 +1,9 @@ { "_parameters": { "calculation": "nscf", + "outdir": { + "__path__": "../../TMP" + }, "conv_thr": 1.6e-08, "nbnd": 20, "tot_charge": 0, diff --git a/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-nscf_metadata.json b/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-nscf_metadata.json index 31e5b80ea..6611b9644 100644 --- a/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-nscf_metadata.json +++ b/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-nscf_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc.save/Si.upf", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfc1.dat", "TMP/kc.save/wfc10.dat", "TMP/kc.save/wfc100.dat", "TMP/kc.save/wfc101.dat", "TMP/kc.save/wfc102.dat", "TMP/kc.save/wfc103.dat", "TMP/kc.save/wfc104.dat", "TMP/kc.save/wfc105.dat", "TMP/kc.save/wfc106.dat", "TMP/kc.save/wfc107.dat", "TMP/kc.save/wfc108.dat", "TMP/kc.save/wfc109.dat", "TMP/kc.save/wfc11.dat", "TMP/kc.save/wfc110.dat", "TMP/kc.save/wfc111.dat", "TMP/kc.save/wfc112.dat", "TMP/kc.save/wfc113.dat", "TMP/kc.save/wfc114.dat", "TMP/kc.save/wfc115.dat", "TMP/kc.save/wfc116.dat", "TMP/kc.save/wfc117.dat", "TMP/kc.save/wfc118.dat", "TMP/kc.save/wfc119.dat", "TMP/kc.save/wfc12.dat", "TMP/kc.save/wfc120.dat", "TMP/kc.save/wfc121.dat", "TMP/kc.save/wfc122.dat", "TMP/kc.save/wfc123.dat", "TMP/kc.save/wfc124.dat", "TMP/kc.save/wfc125.dat", "TMP/kc.save/wfc126.dat", "TMP/kc.save/wfc127.dat", "TMP/kc.save/wfc128.dat", "TMP/kc.save/wfc129.dat", "TMP/kc.save/wfc13.dat", "TMP/kc.save/wfc130.dat", "TMP/kc.save/wfc131.dat", "TMP/kc.save/wfc132.dat", "TMP/kc.save/wfc133.dat", "TMP/kc.save/wfc134.dat", "TMP/kc.save/wfc135.dat", "TMP/kc.save/wfc136.dat", "TMP/kc.save/wfc137.dat", "TMP/kc.save/wfc138.dat", "TMP/kc.save/wfc139.dat", "TMP/kc.save/wfc14.dat", "TMP/kc.save/wfc140.dat", "TMP/kc.save/wfc141.dat", "TMP/kc.save/wfc142.dat", "TMP/kc.save/wfc143.dat", "TMP/kc.save/wfc144.dat", "TMP/kc.save/wfc145.dat", "TMP/kc.save/wfc146.dat", "TMP/kc.save/wfc147.dat", "TMP/kc.save/wfc148.dat", "TMP/kc.save/wfc149.dat", "TMP/kc.save/wfc15.dat", "TMP/kc.save/wfc150.dat", "TMP/kc.save/wfc151.dat", "TMP/kc.save/wfc152.dat", "TMP/kc.save/wfc153.dat", "TMP/kc.save/wfc154.dat", "TMP/kc.save/wfc155.dat", "TMP/kc.save/wfc156.dat", "TMP/kc.save/wfc157.dat", "TMP/kc.save/wfc158.dat", "TMP/kc.save/wfc159.dat", "TMP/kc.save/wfc16.dat", "TMP/kc.save/wfc160.dat", "TMP/kc.save/wfc161.dat", "TMP/kc.save/wfc162.dat", "TMP/kc.save/wfc163.dat", "TMP/kc.save/wfc164.dat", "TMP/kc.save/wfc165.dat", "TMP/kc.save/wfc166.dat", "TMP/kc.save/wfc167.dat", "TMP/kc.save/wfc168.dat", "TMP/kc.save/wfc169.dat", "TMP/kc.save/wfc17.dat", "TMP/kc.save/wfc170.dat", "TMP/kc.save/wfc171.dat", "TMP/kc.save/wfc172.dat", "TMP/kc.save/wfc173.dat", "TMP/kc.save/wfc174.dat", "TMP/kc.save/wfc175.dat", "TMP/kc.save/wfc176.dat", "TMP/kc.save/wfc177.dat", "TMP/kc.save/wfc178.dat", "TMP/kc.save/wfc179.dat", "TMP/kc.save/wfc18.dat", "TMP/kc.save/wfc180.dat", "TMP/kc.save/wfc181.dat", "TMP/kc.save/wfc182.dat", "TMP/kc.save/wfc183.dat", "TMP/kc.save/wfc184.dat", "TMP/kc.save/wfc185.dat", "TMP/kc.save/wfc186.dat", "TMP/kc.save/wfc187.dat", "TMP/kc.save/wfc188.dat", "TMP/kc.save/wfc189.dat", "TMP/kc.save/wfc19.dat", "TMP/kc.save/wfc190.dat", "TMP/kc.save/wfc191.dat", "TMP/kc.save/wfc192.dat", "TMP/kc.save/wfc193.dat", "TMP/kc.save/wfc194.dat", "TMP/kc.save/wfc195.dat", "TMP/kc.save/wfc196.dat", "TMP/kc.save/wfc197.dat", "TMP/kc.save/wfc198.dat", "TMP/kc.save/wfc199.dat", "TMP/kc.save/wfc2.dat", "TMP/kc.save/wfc20.dat", "TMP/kc.save/wfc200.dat", "TMP/kc.save/wfc201.dat", "TMP/kc.save/wfc202.dat", "TMP/kc.save/wfc203.dat", "TMP/kc.save/wfc204.dat", "TMP/kc.save/wfc205.dat", "TMP/kc.save/wfc206.dat", "TMP/kc.save/wfc207.dat", "TMP/kc.save/wfc208.dat", "TMP/kc.save/wfc209.dat", "TMP/kc.save/wfc21.dat", "TMP/kc.save/wfc210.dat", "TMP/kc.save/wfc211.dat", "TMP/kc.save/wfc212.dat", "TMP/kc.save/wfc213.dat", "TMP/kc.save/wfc214.dat", "TMP/kc.save/wfc215.dat", "TMP/kc.save/wfc216.dat", "TMP/kc.save/wfc217.dat", "TMP/kc.save/wfc218.dat", "TMP/kc.save/wfc219.dat", "TMP/kc.save/wfc22.dat", "TMP/kc.save/wfc220.dat", "TMP/kc.save/wfc221.dat", "TMP/kc.save/wfc222.dat", "TMP/kc.save/wfc223.dat", "TMP/kc.save/wfc224.dat", "TMP/kc.save/wfc225.dat", "TMP/kc.save/wfc226.dat", "TMP/kc.save/wfc227.dat", "TMP/kc.save/wfc228.dat", "TMP/kc.save/wfc229.dat", "TMP/kc.save/wfc23.dat", "TMP/kc.save/wfc230.dat", "TMP/kc.save/wfc231.dat", "TMP/kc.save/wfc232.dat", "TMP/kc.save/wfc233.dat", "TMP/kc.save/wfc234.dat", "TMP/kc.save/wfc235.dat", "TMP/kc.save/wfc236.dat", 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"../../TMP/kc.save/wfc476.dat", "../../TMP/kc.save/wfc477.dat", "../../TMP/kc.save/wfc478.dat", "../../TMP/kc.save/wfc479.dat", "../../TMP/kc.save/wfc48.dat", "../../TMP/kc.save/wfc480.dat", "../../TMP/kc.save/wfc481.dat", "../../TMP/kc.save/wfc482.dat", "../../TMP/kc.save/wfc483.dat", "../../TMP/kc.save/wfc484.dat", "../../TMP/kc.save/wfc485.dat", "../../TMP/kc.save/wfc486.dat", "../../TMP/kc.save/wfc487.dat", "../../TMP/kc.save/wfc488.dat", "../../TMP/kc.save/wfc489.dat", "../../TMP/kc.save/wfc49.dat", "../../TMP/kc.save/wfc490.dat", "../../TMP/kc.save/wfc491.dat", "../../TMP/kc.save/wfc492.dat", "../../TMP/kc.save/wfc493.dat", "../../TMP/kc.save/wfc494.dat", "../../TMP/kc.save/wfc495.dat", "../../TMP/kc.save/wfc496.dat", "../../TMP/kc.save/wfc497.dat", "../../TMP/kc.save/wfc498.dat", "../../TMP/kc.save/wfc499.dat", "../../TMP/kc.save/wfc5.dat", "../../TMP/kc.save/wfc50.dat", "../../TMP/kc.save/wfc500.dat", "../../TMP/kc.save/wfc501.dat", "../../TMP/kc.save/wfc502.dat", "../../TMP/kc.save/wfc503.dat", "../../TMP/kc.save/wfc504.dat", "../../TMP/kc.save/wfc505.dat", "../../TMP/kc.save/wfc506.dat", "../../TMP/kc.save/wfc507.dat", "../../TMP/kc.save/wfc508.dat", "../../TMP/kc.save/wfc509.dat", "../../TMP/kc.save/wfc51.dat", "../../TMP/kc.save/wfc510.dat", "../../TMP/kc.save/wfc511.dat", "../../TMP/kc.save/wfc512.dat", "../../TMP/kc.save/wfc52.dat", "../../TMP/kc.save/wfc53.dat", "../../TMP/kc.save/wfc54.dat", "../../TMP/kc.save/wfc55.dat", "../../TMP/kc.save/wfc56.dat", "../../TMP/kc.save/wfc57.dat", "../../TMP/kc.save/wfc58.dat", "../../TMP/kc.save/wfc59.dat", "../../TMP/kc.save/wfc6.dat", "../../TMP/kc.save/wfc60.dat", "../../TMP/kc.save/wfc61.dat", "../../TMP/kc.save/wfc62.dat", "../../TMP/kc.save/wfc63.dat", "../../TMP/kc.save/wfc64.dat", "../../TMP/kc.save/wfc65.dat", "../../TMP/kc.save/wfc66.dat", "../../TMP/kc.save/wfc67.dat", "../../TMP/kc.save/wfc68.dat", "../../TMP/kc.save/wfc69.dat", "../../TMP/kc.save/wfc7.dat", "../../TMP/kc.save/wfc70.dat", "../../TMP/kc.save/wfc71.dat", "../../TMP/kc.save/wfc72.dat", "../../TMP/kc.save/wfc73.dat", "../../TMP/kc.save/wfc74.dat", "../../TMP/kc.save/wfc75.dat", "../../TMP/kc.save/wfc76.dat", "../../TMP/kc.save/wfc77.dat", "../../TMP/kc.save/wfc78.dat", "../../TMP/kc.save/wfc79.dat", "../../TMP/kc.save/wfc8.dat", "../../TMP/kc.save/wfc80.dat", "../../TMP/kc.save/wfc81.dat", "../../TMP/kc.save/wfc82.dat", "../../TMP/kc.save/wfc83.dat", "../../TMP/kc.save/wfc84.dat", "../../TMP/kc.save/wfc85.dat", "../../TMP/kc.save/wfc86.dat", "../../TMP/kc.save/wfc87.dat", "../../TMP/kc.save/wfc88.dat", "../../TMP/kc.save/wfc89.dat", "../../TMP/kc.save/wfc9.dat", "../../TMP/kc.save/wfc90.dat", "../../TMP/kc.save/wfc91.dat", "../../TMP/kc.save/wfc92.dat", "../../TMP/kc.save/wfc93.dat", "../../TMP/kc.save/wfc94.dat", "../../TMP/kc.save/wfc95.dat", "../../TMP/kc.save/wfc96.dat", "../../TMP/kc.save/wfc97.dat", "../../TMP/kc.save/wfc98.dat", "../../TMP/kc.save/wfc99.dat", "../../TMP/kc.xml", "nscf.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-occ-pw2wan.json b/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-occ-pw2wan.json index 04ab84280..c4446f482 100644 --- a/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-occ-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-occ-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../../TMP" }, "__koopmans_name__": "PW2WannierSettingsDict", "__koopmans_module__": "koopmans.settings._pw2wannier" diff --git a/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-scf.json index 4372dabda..ee37ef94e 100644 --- a/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-scf.json @@ -1,5 +1,8 @@ { "_parameters": { + "outdir": { + "__path__": "../../TMP" + }, "conv_thr": 1.6e-08, "tot_charge": 0, "ecutwfc": 60.0, diff --git a/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-scf_metadata.json b/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-scf_metadata.json index 019586d36..afd98caf8 100644 --- a/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-scf_metadata.json +++ b/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-scf_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc.save/Si.upf", "TMP/kc.save/charge-density.dat", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfc1.dat", "TMP/kc.save/wfc10.dat", "TMP/kc.save/wfc11.dat", "TMP/kc.save/wfc12.dat", "TMP/kc.save/wfc13.dat", "TMP/kc.save/wfc14.dat", "TMP/kc.save/wfc15.dat", "TMP/kc.save/wfc16.dat", "TMP/kc.save/wfc17.dat", "TMP/kc.save/wfc18.dat", "TMP/kc.save/wfc19.dat", "TMP/kc.save/wfc2.dat", "TMP/kc.save/wfc20.dat", "TMP/kc.save/wfc21.dat", "TMP/kc.save/wfc22.dat", "TMP/kc.save/wfc23.dat", "TMP/kc.save/wfc24.dat", "TMP/kc.save/wfc25.dat", "TMP/kc.save/wfc26.dat", "TMP/kc.save/wfc27.dat", "TMP/kc.save/wfc28.dat", "TMP/kc.save/wfc29.dat", "TMP/kc.save/wfc3.dat", "TMP/kc.save/wfc4.dat", "TMP/kc.save/wfc5.dat", "TMP/kc.save/wfc6.dat", "TMP/kc.save/wfc7.dat", "TMP/kc.save/wfc8.dat", "TMP/kc.save/wfc9.dat", "TMP/kc.xml", "scf.pwo"]} \ No newline at end of file +{"output_files": ["../../TMP/kc.save/Si.upf", "../../TMP/kc.save/charge-density.dat", "../../TMP/kc.save/data-file-schema.xml", "../../TMP/kc.save/wfc1.dat", "../../TMP/kc.save/wfc10.dat", "../../TMP/kc.save/wfc11.dat", "../../TMP/kc.save/wfc12.dat", "../../TMP/kc.save/wfc13.dat", "../../TMP/kc.save/wfc14.dat", "../../TMP/kc.save/wfc15.dat", "../../TMP/kc.save/wfc16.dat", "../../TMP/kc.save/wfc17.dat", "../../TMP/kc.save/wfc18.dat", "../../TMP/kc.save/wfc19.dat", "../../TMP/kc.save/wfc2.dat", "../../TMP/kc.save/wfc20.dat", "../../TMP/kc.save/wfc21.dat", "../../TMP/kc.save/wfc22.dat", "../../TMP/kc.save/wfc23.dat", "../../TMP/kc.save/wfc24.dat", "../../TMP/kc.save/wfc25.dat", "../../TMP/kc.save/wfc26.dat", "../../TMP/kc.save/wfc27.dat", "../../TMP/kc.save/wfc28.dat", "../../TMP/kc.save/wfc29.dat", "../../TMP/kc.save/wfc3.dat", "../../TMP/kc.save/wfc4.dat", "../../TMP/kc.save/wfc5.dat", "../../TMP/kc.save/wfc6.dat", "../../TMP/kc.save/wfc7.dat", "../../TMP/kc.save/wfc8.dat", "../../TMP/kc.save/wfc9.dat", "../../TMP/kc.xml", "scf.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_2-calc_alpha-ki.json index c53b26a9d..8f8086844 100644 --- a/tests/benchmarks/tutorials-tutorial_2-calc_alpha-ki.json +++ b/tests/benchmarks/tutorials-tutorial_2-calc_alpha-ki.json @@ -5,9 +5,6 @@ }, "conv_thr": 6.4e-08, "esic_conv_thr": 6.4e-08, - "nr1b": 20, - "nr2b": 20, - "nr3b": 20, "nelec": 64, "tot_charge": 0, "tot_magnetization": 0, @@ -38,6 +35,9 @@ "restart_from_wannier_pwscf": true, "ibrav": 2, "celldm(1)": 20.524400000000004, + "nr1b": 30, + "nr2b": 30, + "nr3b": 30, "__koopmans_name__": "KoopmansCPSettingsDict", "__koopmans_module__": "koopmans.settings._koopmans_cp" }, @@ -189,144 +189,144 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -1834.8231272982177, + "energy": -1834.9328053169888, "odd_energy": 0.0, - "homo_energy": 3.382, - "lumo_energy": 4.4516, + "homo_energy": 3.3763, + "lumo_energy": 4.454, "mp1_energy": null, "mp2_energy": null, "eigenvalues": [ [ - -8.6662, - -6.2976, - -6.2973, - -6.297, - -6.2939, - -4.4934, - -4.4929, - -4.4925, - -4.4899, - -4.4896, - -4.4892, - -3.7273, - -3.72, - -3.7197, - -3.7191, - 0.4444, - 0.4445, - 0.4446, - 0.4515, - 0.4515, - 0.4516, - 2.1436, - 2.1438, - 2.1442, - 2.1542, - 2.1545, - 2.1551, - 2.1552, - 2.1555, - 3.3685, - 3.3815, - 3.382, - 4.4516, - 4.4523, - 4.4525, - 4.4604, - 4.4615, - 4.4619, - 5.368, - 5.3818, - 5.3823, - 5.3832, - 6.4731, - 6.4812, - 6.4818, - 7.1896, - 7.1904, - 7.1906, - 7.1948, - 7.1949, - 7.1952, - 7.1967, - 7.1971, - 7.229, - 11.2523, - 11.2535, - 11.2542, - 11.2546, - 13.9401, - 13.9405, - 13.942, - 13.9486, - 13.949, - 13.9495 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b/tests/benchmarks/tutorials-tutorial_2-calc_alpha-orbital_32-dft_n-1.json index 898082a63..f0a355c3f 100644 --- a/tests/benchmarks/tutorials-tutorial_2-calc_alpha-orbital_32-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_2-calc_alpha-orbital_32-dft_n-1.json @@ -5,9 +5,6 @@ }, "conv_thr": 6.4000000000000006e-06, "esic_conv_thr": 6.4000000000000006e-06, - "nr1b": 20, - "nr2b": 20, - "nr3b": 20, "nelec": 64, "tot_charge": 0, "tot_magnetization": 0, @@ -33,6 +30,9 @@ "fixed_band": 32, "ibrav": 2, "celldm(1)": 20.524400000000004, + "nr1b": 30, + "nr2b": 30, + "nr3b": 30, "__koopmans_name__": "KoopmansCPSettingsDict", "__koopmans_module__": "koopmans.settings._koopmans_cp" }, @@ -184,7 +184,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -1833.0878756351603, + "energy": -1833.1934317769067, "odd_energy": 0.0, "homo_energy": null, "lumo_energy": null, @@ -192,75 +192,75 @@ "mp2_energy": null, "eigenvalues": [ [ - -7.9207, - -5.8837, - -5.7526, - -5.7515, - -5.2786, - 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100644 --- a/tests/benchmarks/tutorials-tutorial_2-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_2-init-dft_init.json @@ -5,9 +5,6 @@ }, "conv_thr": 6.4e-08, "esic_conv_thr": 6.4e-08, - "nr1b": 20, - "nr2b": 20, - "nr3b": 20, "nelec": 64, "tot_charge": 0, "tot_magnetization": 0, @@ -36,6 +33,9 @@ "restart_from_wannier_pwscf": true, "ibrav": 2, "celldm(1)": 20.524400000000004, + "nr1b": 30, + "nr2b": 30, + "nr3b": 30, "__koopmans_name__": "KoopmansCPSettingsDict", "__koopmans_module__": "koopmans.settings._koopmans_cp" }, @@ -187,144 +187,144 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -1834.8234543409555, + "energy": -1834.9328082585394, "odd_energy": 0.0, - "homo_energy": 3.8086, - "lumo_energy": 4.2185, + "homo_energy": 3.8051, + "lumo_energy": 4.2217, "mp1_energy": null, "mp2_energy": null, "eigenvalues": [ [ - -8.238, - -5.869, - -5.8688, - -5.8687, - -5.867, - -4.0641, - -4.0638, - -4.0636, - -4.0626, - -4.0624, - -4.0623, - -3.2964, - -3.2924, - 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a/tests/benchmarks/tutorials-tutorial_2-init-wannier-emp-pw2wan.json b/tests/benchmarks/tutorials-tutorial_2-init-wannier-emp-pw2wan.json index 2ea035bda..610dc9848 100644 --- a/tests/benchmarks/tutorials-tutorial_2-init-wannier-emp-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_2-init-wannier-emp-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "__koopmans_name__": "PW2WannierSettingsDict", "__koopmans_module__": "koopmans.settings._pw2wannier" diff --git a/tests/benchmarks/tutorials-tutorial_2-init-wannier-emp-w2kcp.json b/tests/benchmarks/tutorials-tutorial_2-init-wannier-emp-w2kcp.json index 3ade4ca5f..55ea5ed4c 100644 --- a/tests/benchmarks/tutorials-tutorial_2-init-wannier-emp-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_2-init-wannier-emp-w2kcp.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "__koopmans_name__": "Wann2KCPSettingsDict", "__koopmans_module__": "koopmans.settings._wann2kcp" diff --git a/tests/benchmarks/tutorials-tutorial_2-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_2-init-wannier-nscf.json index 028c5dd8e..a37f7a5cb 100644 --- a/tests/benchmarks/tutorials-tutorial_2-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_2-init-wannier-nscf.json @@ -1,6 +1,9 @@ { "_parameters": { "calculation": "nscf", + "outdir": { + "__path__": "../TMP" + }, "conv_thr": 1.6e-08, "nbnd": 20, "tot_charge": 0, diff --git a/tests/benchmarks/tutorials-tutorial_2-init-wannier-nscf_metadata.json b/tests/benchmarks/tutorials-tutorial_2-init-wannier-nscf_metadata.json index a1e4ea897..f0d668234 100644 --- a/tests/benchmarks/tutorials-tutorial_2-init-wannier-nscf_metadata.json +++ b/tests/benchmarks/tutorials-tutorial_2-init-wannier-nscf_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc.save/Si.upf", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfc1.dat", "TMP/kc.save/wfc2.dat", "TMP/kc.save/wfc3.dat", "TMP/kc.save/wfc4.dat", "TMP/kc.save/wfc5.dat", "TMP/kc.save/wfc6.dat", "TMP/kc.save/wfc7.dat", "TMP/kc.save/wfc8.dat", "TMP/kc.xml", "nscf.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc.save/Si.upf", "../TMP/kc.save/data-file-schema.xml", "../TMP/kc.save/wfc1.dat", "../TMP/kc.save/wfc2.dat", "../TMP/kc.save/wfc3.dat", "../TMP/kc.save/wfc4.dat", "../TMP/kc.save/wfc5.dat", "../TMP/kc.save/wfc6.dat", "../TMP/kc.save/wfc7.dat", "../TMP/kc.save/wfc8.dat", "../TMP/kc.xml", "nscf.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-init-wannier-occ-pw2wan.json b/tests/benchmarks/tutorials-tutorial_2-init-wannier-occ-pw2wan.json index 04ab84280..d42421175 100644 --- a/tests/benchmarks/tutorials-tutorial_2-init-wannier-occ-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_2-init-wannier-occ-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "__koopmans_name__": "PW2WannierSettingsDict", "__koopmans_module__": "koopmans.settings._pw2wannier" diff --git a/tests/benchmarks/tutorials-tutorial_2-init-wannier-occ-w2kcp.json b/tests/benchmarks/tutorials-tutorial_2-init-wannier-occ-w2kcp.json index b0f2fd184..7d00ed8e3 100644 --- a/tests/benchmarks/tutorials-tutorial_2-init-wannier-occ-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_2-init-wannier-occ-w2kcp.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "__koopmans_name__": "Wann2KCPSettingsDict", "__koopmans_module__": "koopmans.settings._wann2kcp" diff --git a/tests/benchmarks/tutorials-tutorial_2-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_2-init-wannier-scf.json index 6689bde0d..600b36ada 100644 --- a/tests/benchmarks/tutorials-tutorial_2-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_2-init-wannier-scf.json @@ -1,5 +1,8 @@ { "_parameters": { + "outdir": { + "__path__": "../TMP" + }, "conv_thr": 1.6e-08, "tot_charge": 0, "ecutwfc": 60.0, diff --git a/tests/benchmarks/tutorials-tutorial_2-init-wannier-scf_metadata.json b/tests/benchmarks/tutorials-tutorial_2-init-wannier-scf_metadata.json index f04aa0768..e18c56d63 100644 --- a/tests/benchmarks/tutorials-tutorial_2-init-wannier-scf_metadata.json +++ b/tests/benchmarks/tutorials-tutorial_2-init-wannier-scf_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc.save/Si.upf", "TMP/kc.save/charge-density.dat", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfc1.dat", "TMP/kc.save/wfc2.dat", "TMP/kc.save/wfc3.dat", "TMP/kc.xml", "scf.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc.save/Si.upf", "../TMP/kc.save/charge-density.dat", "../TMP/kc.save/data-file-schema.xml", "../TMP/kc.save/wfc1.dat", "../TMP/kc.save/wfc2.dat", "../TMP/kc.save/wfc3.dat", "../TMP/kc.xml", "scf.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-postproc-emp-ki.json 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@@ { "_parameters": { "outdir": { - "__path__": "../wannier/TMP" + "__path__": "../TMP" }, "prefix": "kc_bands", "filpdos": "si", diff --git a/tests/benchmarks/tutorials-tutorial_2-postproc-pdos-projwfc_metadata.json b/tests/benchmarks/tutorials-tutorial_2-postproc-pdos-projwfc_metadata.json index 0160faccf..9e4ccf6a3 100644 --- a/tests/benchmarks/tutorials-tutorial_2-postproc-pdos-projwfc_metadata.json +++ b/tests/benchmarks/tutorials-tutorial_2-postproc-pdos-projwfc_metadata.json @@ -1 +1 @@ -{"output_files": ["../wannier/TMP/kc_bands.save/atomic_proj.xml", "projwfc.pro", "si.pdos_atm#1(Si)_wfc#1(s)", "si.pdos_atm#1(Si)_wfc#2(p)", "si.pdos_atm#2(Si)_wfc#1(s)", "si.pdos_atm#2(Si)_wfc#2(p)", "si.pdos_tot"]} \ No newline at end of file +{"output_files": ["../TMP/kc_bands.save/atomic_proj.xml", "projwfc.pro", "si.pdos_atm#1(Si)_wfc#1(s)", "si.pdos_atm#1(Si)_wfc#2(p)", "si.pdos_atm#2(Si)_wfc#1(s)", "si.pdos_atm#2(Si)_wfc#2(p)", "si.pdos_tot"]} \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-bands.json b/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-bands.json index 6ca6ce0d2..4b477556d 100644 --- a/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-bands.json +++ b/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-bands.json @@ -1,6 +1,9 @@ { "_parameters": { "calculation": "bands", + "outdir": { + "__path__": "../TMP" + }, "prefix": "kc_bands", "conv_thr": 1.6e-08, "nbnd": 20, diff --git a/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-bands_metadata.json b/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-bands_metadata.json index 8d5efc933..97de40d1e 100644 --- a/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-bands_metadata.json +++ b/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-bands_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc_bands.save/Si.upf", "TMP/kc_bands.save/data-file-schema.xml", "TMP/kc_bands.save/wfc1.dat", "TMP/kc_bands.save/wfc10.dat", "TMP/kc_bands.save/wfc11.dat", "TMP/kc_bands.save/wfc12.dat", "TMP/kc_bands.save/wfc13.dat", "TMP/kc_bands.save/wfc14.dat", "TMP/kc_bands.save/wfc15.dat", "TMP/kc_bands.save/wfc16.dat", "TMP/kc_bands.save/wfc17.dat", "TMP/kc_bands.save/wfc18.dat", "TMP/kc_bands.save/wfc19.dat", "TMP/kc_bands.save/wfc2.dat", "TMP/kc_bands.save/wfc20.dat", "TMP/kc_bands.save/wfc21.dat", "TMP/kc_bands.save/wfc22.dat", "TMP/kc_bands.save/wfc23.dat", "TMP/kc_bands.save/wfc24.dat", "TMP/kc_bands.save/wfc25.dat", "TMP/kc_bands.save/wfc26.dat", "TMP/kc_bands.save/wfc27.dat", "TMP/kc_bands.save/wfc28.dat", "TMP/kc_bands.save/wfc29.dat", "TMP/kc_bands.save/wfc3.dat", "TMP/kc_bands.save/wfc30.dat", "TMP/kc_bands.save/wfc31.dat", "TMP/kc_bands.save/wfc32.dat", "TMP/kc_bands.save/wfc33.dat", "TMP/kc_bands.save/wfc34.dat", "TMP/kc_bands.save/wfc35.dat", "TMP/kc_bands.save/wfc36.dat", "TMP/kc_bands.save/wfc37.dat", "TMP/kc_bands.save/wfc38.dat", "TMP/kc_bands.save/wfc39.dat", "TMP/kc_bands.save/wfc4.dat", "TMP/kc_bands.save/wfc40.dat", "TMP/kc_bands.save/wfc41.dat", "TMP/kc_bands.save/wfc42.dat", "TMP/kc_bands.save/wfc43.dat", "TMP/kc_bands.save/wfc5.dat", "TMP/kc_bands.save/wfc6.dat", "TMP/kc_bands.save/wfc7.dat", "TMP/kc_bands.save/wfc8.dat", "TMP/kc_bands.save/wfc9.dat", "TMP/kc_bands.xml", "bands.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc_bands.save/Si.upf", "../TMP/kc_bands.save/data-file-schema.xml", "../TMP/kc_bands.save/wfc1.dat", "../TMP/kc_bands.save/wfc10.dat", "../TMP/kc_bands.save/wfc11.dat", "../TMP/kc_bands.save/wfc12.dat", "../TMP/kc_bands.save/wfc13.dat", "../TMP/kc_bands.save/wfc14.dat", "../TMP/kc_bands.save/wfc15.dat", "../TMP/kc_bands.save/wfc16.dat", "../TMP/kc_bands.save/wfc17.dat", "../TMP/kc_bands.save/wfc18.dat", "../TMP/kc_bands.save/wfc19.dat", "../TMP/kc_bands.save/wfc2.dat", "../TMP/kc_bands.save/wfc20.dat", "../TMP/kc_bands.save/wfc21.dat", "../TMP/kc_bands.save/wfc22.dat", "../TMP/kc_bands.save/wfc23.dat", "../TMP/kc_bands.save/wfc24.dat", "../TMP/kc_bands.save/wfc25.dat", "../TMP/kc_bands.save/wfc26.dat", "../TMP/kc_bands.save/wfc27.dat", "../TMP/kc_bands.save/wfc28.dat", "../TMP/kc_bands.save/wfc29.dat", "../TMP/kc_bands.save/wfc3.dat", "../TMP/kc_bands.save/wfc30.dat", "../TMP/kc_bands.save/wfc31.dat", "../TMP/kc_bands.save/wfc32.dat", "../TMP/kc_bands.save/wfc33.dat", "../TMP/kc_bands.save/wfc34.dat", "../TMP/kc_bands.save/wfc35.dat", "../TMP/kc_bands.save/wfc36.dat", "../TMP/kc_bands.save/wfc37.dat", "../TMP/kc_bands.save/wfc38.dat", "../TMP/kc_bands.save/wfc39.dat", "../TMP/kc_bands.save/wfc4.dat", "../TMP/kc_bands.save/wfc40.dat", "../TMP/kc_bands.save/wfc41.dat", "../TMP/kc_bands.save/wfc42.dat", "../TMP/kc_bands.save/wfc43.dat", "../TMP/kc_bands.save/wfc5.dat", "../TMP/kc_bands.save/wfc6.dat", "../TMP/kc_bands.save/wfc7.dat", "../TMP/kc_bands.save/wfc8.dat", "../TMP/kc_bands.save/wfc9.dat", "../TMP/kc_bands.xml", "bands.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-emp-pw2wan.json b/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-emp-pw2wan.json index 2ea035bda..610dc9848 100644 --- a/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-emp-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-emp-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "__koopmans_name__": "PW2WannierSettingsDict", "__koopmans_module__": "koopmans.settings._pw2wannier" diff --git a/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-nscf.json index 4cc21dafa..ea603b898 100644 --- a/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-nscf.json @@ -1,6 +1,9 @@ { "_parameters": { "calculation": "nscf", + "outdir": { + "__path__": "../TMP" + }, "conv_thr": 1.6e-08, "nbnd": 20, "tot_charge": 0, diff --git a/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-nscf_metadata.json b/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-nscf_metadata.json index 31e5b80ea..4268d2c03 100644 --- a/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-nscf_metadata.json +++ b/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-nscf_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc.save/Si.upf", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfc1.dat", "TMP/kc.save/wfc10.dat", "TMP/kc.save/wfc100.dat", "TMP/kc.save/wfc101.dat", "TMP/kc.save/wfc102.dat", "TMP/kc.save/wfc103.dat", "TMP/kc.save/wfc104.dat", "TMP/kc.save/wfc105.dat", "TMP/kc.save/wfc106.dat", "TMP/kc.save/wfc107.dat", "TMP/kc.save/wfc108.dat", "TMP/kc.save/wfc109.dat", "TMP/kc.save/wfc11.dat", "TMP/kc.save/wfc110.dat", "TMP/kc.save/wfc111.dat", "TMP/kc.save/wfc112.dat", "TMP/kc.save/wfc113.dat", "TMP/kc.save/wfc114.dat", "TMP/kc.save/wfc115.dat", "TMP/kc.save/wfc116.dat", 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"../TMP/kc.save/wfc67.dat", "../TMP/kc.save/wfc68.dat", "../TMP/kc.save/wfc69.dat", "../TMP/kc.save/wfc7.dat", "../TMP/kc.save/wfc70.dat", "../TMP/kc.save/wfc71.dat", "../TMP/kc.save/wfc72.dat", "../TMP/kc.save/wfc73.dat", "../TMP/kc.save/wfc74.dat", "../TMP/kc.save/wfc75.dat", "../TMP/kc.save/wfc76.dat", "../TMP/kc.save/wfc77.dat", "../TMP/kc.save/wfc78.dat", "../TMP/kc.save/wfc79.dat", "../TMP/kc.save/wfc8.dat", "../TMP/kc.save/wfc80.dat", "../TMP/kc.save/wfc81.dat", "../TMP/kc.save/wfc82.dat", "../TMP/kc.save/wfc83.dat", "../TMP/kc.save/wfc84.dat", "../TMP/kc.save/wfc85.dat", "../TMP/kc.save/wfc86.dat", "../TMP/kc.save/wfc87.dat", "../TMP/kc.save/wfc88.dat", "../TMP/kc.save/wfc89.dat", "../TMP/kc.save/wfc9.dat", "../TMP/kc.save/wfc90.dat", "../TMP/kc.save/wfc91.dat", "../TMP/kc.save/wfc92.dat", "../TMP/kc.save/wfc93.dat", "../TMP/kc.save/wfc94.dat", "../TMP/kc.save/wfc95.dat", "../TMP/kc.save/wfc96.dat", "../TMP/kc.save/wfc97.dat", "../TMP/kc.save/wfc98.dat", "../TMP/kc.save/wfc99.dat", "../TMP/kc.xml", "nscf.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-occ-pw2wan.json b/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-occ-pw2wan.json index 04ab84280..d42421175 100644 --- a/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-occ-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-occ-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "__koopmans_name__": "PW2WannierSettingsDict", "__koopmans_module__": "koopmans.settings._pw2wannier" diff --git a/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-scf.json index 6689bde0d..600b36ada 100644 --- a/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-scf.json @@ -1,5 +1,8 @@ { "_parameters": { + "outdir": { + "__path__": "../TMP" + }, "conv_thr": 1.6e-08, "tot_charge": 0, "ecutwfc": 60.0, diff --git a/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-scf_metadata.json b/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-scf_metadata.json index f04aa0768..e18c56d63 100644 --- a/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-scf_metadata.json +++ b/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-scf_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc.save/Si.upf", "TMP/kc.save/charge-density.dat", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfc1.dat", "TMP/kc.save/wfc2.dat", "TMP/kc.save/wfc3.dat", "TMP/kc.xml", "scf.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc.save/Si.upf", "../TMP/kc.save/charge-density.dat", "../TMP/kc.save/data-file-schema.xml", "../TMP/kc.save/wfc1.dat", "../TMP/kc.save/wfc2.dat", "../TMP/kc.save/wfc3.dat", "../TMP/kc.xml", "scf.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-dfpt-pdos-projwfc.json b/tests/benchmarks/tutorials-tutorial_3-dfpt-pdos-projwfc.json index 6db6b2a02..4a1e91406 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dfpt-pdos-projwfc.json +++ b/tests/benchmarks/tutorials-tutorial_3-dfpt-pdos-projwfc.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../wannier/TMP" + "__path__": "../TMP" }, "prefix": "kc_bands", "filpdos": "zno", @@ -474866,8 +474866,8 @@ "calc": {}, "skip_qc": false, "pseudopotentials": { - "O": "O.upf", - "Zn": "Zn.upf" + "Zn": "Zn.upf", + "O": "O.upf" }, "pseudo_dir": { "__path__": "../../../pseudos/pseudo_dojo_standard_v0.4.1/lda" diff --git a/tests/benchmarks/tutorials-tutorial_3-dfpt-pdos-projwfc_metadata.json b/tests/benchmarks/tutorials-tutorial_3-dfpt-pdos-projwfc_metadata.json index a61fc5bc9..db00925de 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dfpt-pdos-projwfc_metadata.json +++ b/tests/benchmarks/tutorials-tutorial_3-dfpt-pdos-projwfc_metadata.json @@ -1 +1 @@ -{"output_files": ["../wannier/TMP/kc_bands.save/atomic_proj.xml", "projwfc.pro", "zno.pdos_atm#1(Zn)_wfc#1(s)", "zno.pdos_atm#1(Zn)_wfc#2(p)", "zno.pdos_atm#1(Zn)_wfc#3(d)", "zno.pdos_atm#1(Zn)_wfc#4(s)", "zno.pdos_atm#2(Zn)_wfc#1(s)", "zno.pdos_atm#2(Zn)_wfc#2(p)", "zno.pdos_atm#2(Zn)_wfc#3(d)", "zno.pdos_atm#2(Zn)_wfc#4(s)", "zno.pdos_atm#3(O)_wfc#1(s)", "zno.pdos_atm#3(O)_wfc#2(p)", "zno.pdos_atm#4(O)_wfc#1(s)", "zno.pdos_atm#4(O)_wfc#2(p)", "zno.pdos_tot"]} \ No newline at end of file +{"output_files": ["../TMP/kc_bands.save/atomic_proj.xml", "projwfc.pro", "zno.pdos_atm#1(Zn)_wfc#1(s)", "zno.pdos_atm#1(Zn)_wfc#2(p)", "zno.pdos_atm#1(Zn)_wfc#3(d)", "zno.pdos_atm#1(Zn)_wfc#4(s)", "zno.pdos_atm#2(Zn)_wfc#1(s)", "zno.pdos_atm#2(Zn)_wfc#2(p)", "zno.pdos_atm#2(Zn)_wfc#3(d)", "zno.pdos_atm#2(Zn)_wfc#4(s)", "zno.pdos_atm#3(O)_wfc#1(s)", "zno.pdos_atm#3(O)_wfc#2(p)", "zno.pdos_atm#4(O)_wfc#1(s)", "zno.pdos_atm#4(O)_wfc#2(p)", "zno.pdos_tot"]} \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-bands.json b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-bands.json index 6fcc5ef0b..dea028871 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-bands.json +++ b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-bands.json @@ -1,6 +1,9 @@ { "_parameters": { "calculation": "bands", + "outdir": { + "__path__": "../TMP" + }, "prefix": "kc_bands", "conv_thr": 1.04e-07, "nbnd": 52, @@ -286,8 +289,8 @@ "__ase_objtype__": "bandpath" }, "pseudopotentials": { - "O": "O.upf", - "Zn": "Zn.upf" + "Zn": "Zn.upf", + "O": "O.upf" }, "pseudo_dir": { "__path__": "../../../../pseudos/pseudo_dojo_standard_v0.4.1/lda" diff --git a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-bands_metadata.json b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-bands_metadata.json index 937f965b7..3fb78eb2e 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-bands_metadata.json +++ b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-bands_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc_bands.save/O.upf", "TMP/kc_bands.save/Zn.upf", "TMP/kc_bands.save/data-file-schema.xml", "TMP/kc_bands.save/wfcdw1.dat", "TMP/kc_bands.save/wfcdw10.dat", "TMP/kc_bands.save/wfcdw11.dat", "TMP/kc_bands.save/wfcdw12.dat", "TMP/kc_bands.save/wfcdw13.dat", "TMP/kc_bands.save/wfcdw14.dat", "TMP/kc_bands.save/wfcdw15.dat", "TMP/kc_bands.save/wfcdw16.dat", "TMP/kc_bands.save/wfcdw17.dat", "TMP/kc_bands.save/wfcdw18.dat", "TMP/kc_bands.save/wfcdw19.dat", "TMP/kc_bands.save/wfcdw2.dat", "TMP/kc_bands.save/wfcdw20.dat", "TMP/kc_bands.save/wfcdw21.dat", "TMP/kc_bands.save/wfcdw22.dat", "TMP/kc_bands.save/wfcdw23.dat", "TMP/kc_bands.save/wfcdw24.dat", "TMP/kc_bands.save/wfcdw25.dat", "TMP/kc_bands.save/wfcdw26.dat", "TMP/kc_bands.save/wfcdw27.dat", "TMP/kc_bands.save/wfcdw28.dat", "TMP/kc_bands.save/wfcdw29.dat", "TMP/kc_bands.save/wfcdw3.dat", "TMP/kc_bands.save/wfcdw30.dat", "TMP/kc_bands.save/wfcdw31.dat", "TMP/kc_bands.save/wfcdw32.dat", "TMP/kc_bands.save/wfcdw33.dat", "TMP/kc_bands.save/wfcdw34.dat", "TMP/kc_bands.save/wfcdw35.dat", "TMP/kc_bands.save/wfcdw36.dat", "TMP/kc_bands.save/wfcdw37.dat", "TMP/kc_bands.save/wfcdw38.dat", "TMP/kc_bands.save/wfcdw39.dat", "TMP/kc_bands.save/wfcdw4.dat", "TMP/kc_bands.save/wfcdw40.dat", "TMP/kc_bands.save/wfcdw41.dat", "TMP/kc_bands.save/wfcdw42.dat", "TMP/kc_bands.save/wfcdw43.dat", "TMP/kc_bands.save/wfcdw44.dat", "TMP/kc_bands.save/wfcdw45.dat", "TMP/kc_bands.save/wfcdw46.dat", "TMP/kc_bands.save/wfcdw47.dat", "TMP/kc_bands.save/wfcdw48.dat", "TMP/kc_bands.save/wfcdw49.dat", "TMP/kc_bands.save/wfcdw5.dat", "TMP/kc_bands.save/wfcdw50.dat", "TMP/kc_bands.save/wfcdw51.dat", "TMP/kc_bands.save/wfcdw52.dat", "TMP/kc_bands.save/wfcdw53.dat", "TMP/kc_bands.save/wfcdw6.dat", "TMP/kc_bands.save/wfcdw7.dat", "TMP/kc_bands.save/wfcdw8.dat", "TMP/kc_bands.save/wfcdw9.dat", "TMP/kc_bands.save/wfcup1.dat", "TMP/kc_bands.save/wfcup10.dat", "TMP/kc_bands.save/wfcup11.dat", "TMP/kc_bands.save/wfcup12.dat", "TMP/kc_bands.save/wfcup13.dat", "TMP/kc_bands.save/wfcup14.dat", "TMP/kc_bands.save/wfcup15.dat", "TMP/kc_bands.save/wfcup16.dat", "TMP/kc_bands.save/wfcup17.dat", "TMP/kc_bands.save/wfcup18.dat", "TMP/kc_bands.save/wfcup19.dat", "TMP/kc_bands.save/wfcup2.dat", "TMP/kc_bands.save/wfcup20.dat", "TMP/kc_bands.save/wfcup21.dat", "TMP/kc_bands.save/wfcup22.dat", "TMP/kc_bands.save/wfcup23.dat", "TMP/kc_bands.save/wfcup24.dat", "TMP/kc_bands.save/wfcup25.dat", "TMP/kc_bands.save/wfcup26.dat", "TMP/kc_bands.save/wfcup27.dat", "TMP/kc_bands.save/wfcup28.dat", "TMP/kc_bands.save/wfcup29.dat", "TMP/kc_bands.save/wfcup3.dat", "TMP/kc_bands.save/wfcup30.dat", "TMP/kc_bands.save/wfcup31.dat", "TMP/kc_bands.save/wfcup32.dat", "TMP/kc_bands.save/wfcup33.dat", "TMP/kc_bands.save/wfcup34.dat", "TMP/kc_bands.save/wfcup35.dat", "TMP/kc_bands.save/wfcup36.dat", "TMP/kc_bands.save/wfcup37.dat", "TMP/kc_bands.save/wfcup38.dat", "TMP/kc_bands.save/wfcup39.dat", "TMP/kc_bands.save/wfcup4.dat", "TMP/kc_bands.save/wfcup40.dat", "TMP/kc_bands.save/wfcup41.dat", "TMP/kc_bands.save/wfcup42.dat", "TMP/kc_bands.save/wfcup43.dat", "TMP/kc_bands.save/wfcup44.dat", "TMP/kc_bands.save/wfcup45.dat", "TMP/kc_bands.save/wfcup46.dat", "TMP/kc_bands.save/wfcup47.dat", "TMP/kc_bands.save/wfcup48.dat", "TMP/kc_bands.save/wfcup49.dat", "TMP/kc_bands.save/wfcup5.dat", "TMP/kc_bands.save/wfcup50.dat", "TMP/kc_bands.save/wfcup51.dat", "TMP/kc_bands.save/wfcup52.dat", "TMP/kc_bands.save/wfcup53.dat", "TMP/kc_bands.save/wfcup6.dat", "TMP/kc_bands.save/wfcup7.dat", "TMP/kc_bands.save/wfcup8.dat", "TMP/kc_bands.save/wfcup9.dat", "TMP/kc_bands.xml", "bands.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc_bands.save/O.upf", "../TMP/kc_bands.save/Zn.upf", "../TMP/kc_bands.save/data-file-schema.xml", "../TMP/kc_bands.save/wfcdw1.dat", "../TMP/kc_bands.save/wfcdw10.dat", "../TMP/kc_bands.save/wfcdw11.dat", "../TMP/kc_bands.save/wfcdw12.dat", "../TMP/kc_bands.save/wfcdw13.dat", "../TMP/kc_bands.save/wfcdw14.dat", "../TMP/kc_bands.save/wfcdw15.dat", "../TMP/kc_bands.save/wfcdw16.dat", "../TMP/kc_bands.save/wfcdw17.dat", "../TMP/kc_bands.save/wfcdw18.dat", "../TMP/kc_bands.save/wfcdw19.dat", "../TMP/kc_bands.save/wfcdw2.dat", "../TMP/kc_bands.save/wfcdw20.dat", "../TMP/kc_bands.save/wfcdw21.dat", "../TMP/kc_bands.save/wfcdw22.dat", "../TMP/kc_bands.save/wfcdw23.dat", "../TMP/kc_bands.save/wfcdw24.dat", "../TMP/kc_bands.save/wfcdw25.dat", "../TMP/kc_bands.save/wfcdw26.dat", "../TMP/kc_bands.save/wfcdw27.dat", "../TMP/kc_bands.save/wfcdw28.dat", "../TMP/kc_bands.save/wfcdw29.dat", "../TMP/kc_bands.save/wfcdw3.dat", "../TMP/kc_bands.save/wfcdw30.dat", "../TMP/kc_bands.save/wfcdw31.dat", "../TMP/kc_bands.save/wfcdw32.dat", "../TMP/kc_bands.save/wfcdw33.dat", "../TMP/kc_bands.save/wfcdw34.dat", "../TMP/kc_bands.save/wfcdw35.dat", "../TMP/kc_bands.save/wfcdw36.dat", "../TMP/kc_bands.save/wfcdw37.dat", "../TMP/kc_bands.save/wfcdw38.dat", "../TMP/kc_bands.save/wfcdw39.dat", "../TMP/kc_bands.save/wfcdw4.dat", "../TMP/kc_bands.save/wfcdw40.dat", "../TMP/kc_bands.save/wfcdw41.dat", "../TMP/kc_bands.save/wfcdw42.dat", "../TMP/kc_bands.save/wfcdw43.dat", "../TMP/kc_bands.save/wfcdw44.dat", "../TMP/kc_bands.save/wfcdw45.dat", "../TMP/kc_bands.save/wfcdw46.dat", "../TMP/kc_bands.save/wfcdw47.dat", "../TMP/kc_bands.save/wfcdw48.dat", "../TMP/kc_bands.save/wfcdw49.dat", "../TMP/kc_bands.save/wfcdw5.dat", "../TMP/kc_bands.save/wfcdw50.dat", "../TMP/kc_bands.save/wfcdw51.dat", "../TMP/kc_bands.save/wfcdw52.dat", "../TMP/kc_bands.save/wfcdw53.dat", "../TMP/kc_bands.save/wfcdw6.dat", "../TMP/kc_bands.save/wfcdw7.dat", "../TMP/kc_bands.save/wfcdw8.dat", "../TMP/kc_bands.save/wfcdw9.dat", "../TMP/kc_bands.save/wfcup1.dat", "../TMP/kc_bands.save/wfcup10.dat", "../TMP/kc_bands.save/wfcup11.dat", "../TMP/kc_bands.save/wfcup12.dat", "../TMP/kc_bands.save/wfcup13.dat", "../TMP/kc_bands.save/wfcup14.dat", "../TMP/kc_bands.save/wfcup15.dat", "../TMP/kc_bands.save/wfcup16.dat", "../TMP/kc_bands.save/wfcup17.dat", "../TMP/kc_bands.save/wfcup18.dat", "../TMP/kc_bands.save/wfcup19.dat", "../TMP/kc_bands.save/wfcup2.dat", "../TMP/kc_bands.save/wfcup20.dat", "../TMP/kc_bands.save/wfcup21.dat", "../TMP/kc_bands.save/wfcup22.dat", "../TMP/kc_bands.save/wfcup23.dat", "../TMP/kc_bands.save/wfcup24.dat", "../TMP/kc_bands.save/wfcup25.dat", "../TMP/kc_bands.save/wfcup26.dat", "../TMP/kc_bands.save/wfcup27.dat", "../TMP/kc_bands.save/wfcup28.dat", "../TMP/kc_bands.save/wfcup29.dat", "../TMP/kc_bands.save/wfcup3.dat", "../TMP/kc_bands.save/wfcup30.dat", "../TMP/kc_bands.save/wfcup31.dat", "../TMP/kc_bands.save/wfcup32.dat", "../TMP/kc_bands.save/wfcup33.dat", "../TMP/kc_bands.save/wfcup34.dat", "../TMP/kc_bands.save/wfcup35.dat", "../TMP/kc_bands.save/wfcup36.dat", "../TMP/kc_bands.save/wfcup37.dat", "../TMP/kc_bands.save/wfcup38.dat", "../TMP/kc_bands.save/wfcup39.dat", "../TMP/kc_bands.save/wfcup4.dat", "../TMP/kc_bands.save/wfcup40.dat", "../TMP/kc_bands.save/wfcup41.dat", "../TMP/kc_bands.save/wfcup42.dat", "../TMP/kc_bands.save/wfcup43.dat", "../TMP/kc_bands.save/wfcup44.dat", "../TMP/kc_bands.save/wfcup45.dat", "../TMP/kc_bands.save/wfcup46.dat", "../TMP/kc_bands.save/wfcup47.dat", "../TMP/kc_bands.save/wfcup48.dat", "../TMP/kc_bands.save/wfcup49.dat", "../TMP/kc_bands.save/wfcup5.dat", "../TMP/kc_bands.save/wfcup50.dat", "../TMP/kc_bands.save/wfcup51.dat", "../TMP/kc_bands.save/wfcup52.dat", "../TMP/kc_bands.save/wfcup53.dat", "../TMP/kc_bands.save/wfcup6.dat", "../TMP/kc_bands.save/wfcup7.dat", "../TMP/kc_bands.save/wfcup8.dat", "../TMP/kc_bands.save/wfcup9.dat", "../TMP/kc_bands.xml", "bands.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-emp-pw2wan.json b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-emp-pw2wan.json index 17ed057ad..4363e6721 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-emp-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-emp-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "spin_component": "up", "__koopmans_name__": "PW2WannierSettingsDict", diff --git a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-nscf.json index 0448c73f7..3bb8b573a 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-nscf.json @@ -1,6 +1,9 @@ { "_parameters": { "calculation": "nscf", + "outdir": { + "__path__": "../TMP" + }, "conv_thr": 1.04e-07, "nbnd": 52, "tot_charge": 0, @@ -15,8 +18,8 @@ 4 ], "pseudopotentials": { - "O": "O.upf", - "Zn": "Zn.upf" + "Zn": "Zn.upf", + "O": "O.upf" }, "pseudo_dir": { "__path__": "../../../../pseudos/pseudo_dojo_standard_v0.4.1/lda" diff --git a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-nscf_metadata.json b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-nscf_metadata.json index 1dc21af92..e2e921715 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-nscf_metadata.json +++ b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-nscf_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc.save/O.upf", "TMP/kc.save/Zn.upf", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfcdw1.dat", "TMP/kc.save/wfcdw10.dat", "TMP/kc.save/wfcdw11.dat", "TMP/kc.save/wfcdw12.dat", "TMP/kc.save/wfcdw13.dat", "TMP/kc.save/wfcdw14.dat", "TMP/kc.save/wfcdw15.dat", "TMP/kc.save/wfcdw16.dat", "TMP/kc.save/wfcdw17.dat", "TMP/kc.save/wfcdw18.dat", "TMP/kc.save/wfcdw19.dat", "TMP/kc.save/wfcdw2.dat", "TMP/kc.save/wfcdw20.dat", "TMP/kc.save/wfcdw21.dat", "TMP/kc.save/wfcdw22.dat", "TMP/kc.save/wfcdw23.dat", "TMP/kc.save/wfcdw24.dat", "TMP/kc.save/wfcdw25.dat", "TMP/kc.save/wfcdw26.dat", "TMP/kc.save/wfcdw27.dat", "TMP/kc.save/wfcdw28.dat", "TMP/kc.save/wfcdw29.dat", "TMP/kc.save/wfcdw3.dat", "TMP/kc.save/wfcdw30.dat", "TMP/kc.save/wfcdw31.dat", "TMP/kc.save/wfcdw32.dat", "TMP/kc.save/wfcdw33.dat", "TMP/kc.save/wfcdw34.dat", "TMP/kc.save/wfcdw35.dat", "TMP/kc.save/wfcdw36.dat", "TMP/kc.save/wfcdw37.dat", "TMP/kc.save/wfcdw38.dat", "TMP/kc.save/wfcdw39.dat", "TMP/kc.save/wfcdw4.dat", "TMP/kc.save/wfcdw40.dat", "TMP/kc.save/wfcdw41.dat", "TMP/kc.save/wfcdw42.dat", "TMP/kc.save/wfcdw43.dat", "TMP/kc.save/wfcdw44.dat", "TMP/kc.save/wfcdw45.dat", "TMP/kc.save/wfcdw46.dat", "TMP/kc.save/wfcdw47.dat", "TMP/kc.save/wfcdw48.dat", "TMP/kc.save/wfcdw49.dat", "TMP/kc.save/wfcdw5.dat", "TMP/kc.save/wfcdw50.dat", "TMP/kc.save/wfcdw51.dat", "TMP/kc.save/wfcdw52.dat", "TMP/kc.save/wfcdw53.dat", "TMP/kc.save/wfcdw54.dat", "TMP/kc.save/wfcdw55.dat", "TMP/kc.save/wfcdw56.dat", "TMP/kc.save/wfcdw57.dat", "TMP/kc.save/wfcdw58.dat", "TMP/kc.save/wfcdw59.dat", "TMP/kc.save/wfcdw6.dat", "TMP/kc.save/wfcdw60.dat", "TMP/kc.save/wfcdw61.dat", "TMP/kc.save/wfcdw62.dat", "TMP/kc.save/wfcdw63.dat", "TMP/kc.save/wfcdw64.dat", "TMP/kc.save/wfcdw7.dat", "TMP/kc.save/wfcdw8.dat", "TMP/kc.save/wfcdw9.dat", "TMP/kc.save/wfcup1.dat", "TMP/kc.save/wfcup10.dat", "TMP/kc.save/wfcup11.dat", "TMP/kc.save/wfcup12.dat", "TMP/kc.save/wfcup13.dat", "TMP/kc.save/wfcup14.dat", "TMP/kc.save/wfcup15.dat", "TMP/kc.save/wfcup16.dat", "TMP/kc.save/wfcup17.dat", "TMP/kc.save/wfcup18.dat", "TMP/kc.save/wfcup19.dat", "TMP/kc.save/wfcup2.dat", "TMP/kc.save/wfcup20.dat", "TMP/kc.save/wfcup21.dat", "TMP/kc.save/wfcup22.dat", "TMP/kc.save/wfcup23.dat", "TMP/kc.save/wfcup24.dat", "TMP/kc.save/wfcup25.dat", "TMP/kc.save/wfcup26.dat", "TMP/kc.save/wfcup27.dat", "TMP/kc.save/wfcup28.dat", "TMP/kc.save/wfcup29.dat", "TMP/kc.save/wfcup3.dat", "TMP/kc.save/wfcup30.dat", "TMP/kc.save/wfcup31.dat", "TMP/kc.save/wfcup32.dat", "TMP/kc.save/wfcup33.dat", "TMP/kc.save/wfcup34.dat", "TMP/kc.save/wfcup35.dat", "TMP/kc.save/wfcup36.dat", "TMP/kc.save/wfcup37.dat", "TMP/kc.save/wfcup38.dat", "TMP/kc.save/wfcup39.dat", "TMP/kc.save/wfcup4.dat", "TMP/kc.save/wfcup40.dat", "TMP/kc.save/wfcup41.dat", "TMP/kc.save/wfcup42.dat", "TMP/kc.save/wfcup43.dat", "TMP/kc.save/wfcup44.dat", "TMP/kc.save/wfcup45.dat", "TMP/kc.save/wfcup46.dat", "TMP/kc.save/wfcup47.dat", "TMP/kc.save/wfcup48.dat", "TMP/kc.save/wfcup49.dat", "TMP/kc.save/wfcup5.dat", "TMP/kc.save/wfcup50.dat", "TMP/kc.save/wfcup51.dat", "TMP/kc.save/wfcup52.dat", "TMP/kc.save/wfcup53.dat", "TMP/kc.save/wfcup54.dat", "TMP/kc.save/wfcup55.dat", "TMP/kc.save/wfcup56.dat", "TMP/kc.save/wfcup57.dat", "TMP/kc.save/wfcup58.dat", "TMP/kc.save/wfcup59.dat", "TMP/kc.save/wfcup6.dat", "TMP/kc.save/wfcup60.dat", "TMP/kc.save/wfcup61.dat", "TMP/kc.save/wfcup62.dat", "TMP/kc.save/wfcup63.dat", "TMP/kc.save/wfcup64.dat", "TMP/kc.save/wfcup7.dat", "TMP/kc.save/wfcup8.dat", "TMP/kc.save/wfcup9.dat", "TMP/kc.xml", "nscf.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc.save/O.upf", "../TMP/kc.save/Zn.upf", "../TMP/kc.save/data-file-schema.xml", "../TMP/kc.save/wfcdw1.dat", "../TMP/kc.save/wfcdw10.dat", "../TMP/kc.save/wfcdw11.dat", "../TMP/kc.save/wfcdw12.dat", "../TMP/kc.save/wfcdw13.dat", "../TMP/kc.save/wfcdw14.dat", "../TMP/kc.save/wfcdw15.dat", "../TMP/kc.save/wfcdw16.dat", "../TMP/kc.save/wfcdw17.dat", "../TMP/kc.save/wfcdw18.dat", "../TMP/kc.save/wfcdw19.dat", "../TMP/kc.save/wfcdw2.dat", "../TMP/kc.save/wfcdw20.dat", "../TMP/kc.save/wfcdw21.dat", "../TMP/kc.save/wfcdw22.dat", "../TMP/kc.save/wfcdw23.dat", "../TMP/kc.save/wfcdw24.dat", "../TMP/kc.save/wfcdw25.dat", "../TMP/kc.save/wfcdw26.dat", "../TMP/kc.save/wfcdw27.dat", "../TMP/kc.save/wfcdw28.dat", "../TMP/kc.save/wfcdw29.dat", "../TMP/kc.save/wfcdw3.dat", "../TMP/kc.save/wfcdw30.dat", "../TMP/kc.save/wfcdw31.dat", "../TMP/kc.save/wfcdw32.dat", "../TMP/kc.save/wfcdw33.dat", "../TMP/kc.save/wfcdw34.dat", "../TMP/kc.save/wfcdw35.dat", "../TMP/kc.save/wfcdw36.dat", "../TMP/kc.save/wfcdw37.dat", "../TMP/kc.save/wfcdw38.dat", "../TMP/kc.save/wfcdw39.dat", "../TMP/kc.save/wfcdw4.dat", "../TMP/kc.save/wfcdw40.dat", "../TMP/kc.save/wfcdw41.dat", "../TMP/kc.save/wfcdw42.dat", "../TMP/kc.save/wfcdw43.dat", "../TMP/kc.save/wfcdw44.dat", "../TMP/kc.save/wfcdw45.dat", "../TMP/kc.save/wfcdw46.dat", "../TMP/kc.save/wfcdw47.dat", "../TMP/kc.save/wfcdw48.dat", "../TMP/kc.save/wfcdw49.dat", "../TMP/kc.save/wfcdw5.dat", "../TMP/kc.save/wfcdw50.dat", "../TMP/kc.save/wfcdw51.dat", "../TMP/kc.save/wfcdw52.dat", "../TMP/kc.save/wfcdw53.dat", "../TMP/kc.save/wfcdw54.dat", "../TMP/kc.save/wfcdw55.dat", "../TMP/kc.save/wfcdw56.dat", "../TMP/kc.save/wfcdw57.dat", "../TMP/kc.save/wfcdw58.dat", "../TMP/kc.save/wfcdw59.dat", "../TMP/kc.save/wfcdw6.dat", "../TMP/kc.save/wfcdw60.dat", "../TMP/kc.save/wfcdw61.dat", "../TMP/kc.save/wfcdw62.dat", "../TMP/kc.save/wfcdw63.dat", "../TMP/kc.save/wfcdw64.dat", "../TMP/kc.save/wfcdw7.dat", "../TMP/kc.save/wfcdw8.dat", "../TMP/kc.save/wfcdw9.dat", "../TMP/kc.save/wfcup1.dat", "../TMP/kc.save/wfcup10.dat", "../TMP/kc.save/wfcup11.dat", "../TMP/kc.save/wfcup12.dat", "../TMP/kc.save/wfcup13.dat", "../TMP/kc.save/wfcup14.dat", "../TMP/kc.save/wfcup15.dat", "../TMP/kc.save/wfcup16.dat", "../TMP/kc.save/wfcup17.dat", "../TMP/kc.save/wfcup18.dat", "../TMP/kc.save/wfcup19.dat", "../TMP/kc.save/wfcup2.dat", "../TMP/kc.save/wfcup20.dat", "../TMP/kc.save/wfcup21.dat", "../TMP/kc.save/wfcup22.dat", "../TMP/kc.save/wfcup23.dat", "../TMP/kc.save/wfcup24.dat", "../TMP/kc.save/wfcup25.dat", "../TMP/kc.save/wfcup26.dat", "../TMP/kc.save/wfcup27.dat", "../TMP/kc.save/wfcup28.dat", "../TMP/kc.save/wfcup29.dat", "../TMP/kc.save/wfcup3.dat", "../TMP/kc.save/wfcup30.dat", "../TMP/kc.save/wfcup31.dat", "../TMP/kc.save/wfcup32.dat", "../TMP/kc.save/wfcup33.dat", "../TMP/kc.save/wfcup34.dat", "../TMP/kc.save/wfcup35.dat", "../TMP/kc.save/wfcup36.dat", "../TMP/kc.save/wfcup37.dat", "../TMP/kc.save/wfcup38.dat", "../TMP/kc.save/wfcup39.dat", "../TMP/kc.save/wfcup4.dat", "../TMP/kc.save/wfcup40.dat", "../TMP/kc.save/wfcup41.dat", "../TMP/kc.save/wfcup42.dat", "../TMP/kc.save/wfcup43.dat", "../TMP/kc.save/wfcup44.dat", "../TMP/kc.save/wfcup45.dat", "../TMP/kc.save/wfcup46.dat", "../TMP/kc.save/wfcup47.dat", "../TMP/kc.save/wfcup48.dat", "../TMP/kc.save/wfcup49.dat", "../TMP/kc.save/wfcup5.dat", "../TMP/kc.save/wfcup50.dat", "../TMP/kc.save/wfcup51.dat", "../TMP/kc.save/wfcup52.dat", "../TMP/kc.save/wfcup53.dat", "../TMP/kc.save/wfcup54.dat", "../TMP/kc.save/wfcup55.dat", "../TMP/kc.save/wfcup56.dat", "../TMP/kc.save/wfcup57.dat", "../TMP/kc.save/wfcup58.dat", "../TMP/kc.save/wfcup59.dat", "../TMP/kc.save/wfcup6.dat", "../TMP/kc.save/wfcup60.dat", "../TMP/kc.save/wfcup61.dat", "../TMP/kc.save/wfcup62.dat", "../TMP/kc.save/wfcup63.dat", "../TMP/kc.save/wfcup64.dat", "../TMP/kc.save/wfcup7.dat", "../TMP/kc.save/wfcup8.dat", "../TMP/kc.save/wfcup9.dat", "../TMP/kc.xml", "nscf.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-occ_block1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-occ_block1-pw2wan.json index a3e6aaa27..426d25ad2 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-occ_block1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-occ_block1-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "spin_component": "up", "__koopmans_name__": "PW2WannierSettingsDict", diff --git a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-occ_block2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-occ_block2-pw2wan.json index 826450ef6..1d821afb8 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-occ_block2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-occ_block2-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "spin_component": "up", "__koopmans_name__": "PW2WannierSettingsDict", diff --git a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-occ_block3-pw2wan.json b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-occ_block3-pw2wan.json index 25bd21e66..9a28003af 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-occ_block3-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-occ_block3-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "spin_component": "up", "__koopmans_name__": "PW2WannierSettingsDict", diff --git a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-occ_block4-pw2wan.json b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-occ_block4-pw2wan.json index d7a9d98d6..81df0fd86 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-occ_block4-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-occ_block4-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "spin_component": "up", "__koopmans_name__": "PW2WannierSettingsDict", diff --git a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-scf.json index d5c755c65..f1e2a3647 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-scf.json @@ -1,5 +1,8 @@ { "_parameters": { + "outdir": { + "__path__": "../TMP" + }, "conv_thr": 1.04e-07, "tot_charge": 0, "tot_magnetization": 0, @@ -11,8 +14,8 @@ 4 ], "pseudopotentials": { - "O": "O.upf", - "Zn": "Zn.upf" + "Zn": "Zn.upf", + "O": "O.upf" }, "pseudo_dir": { "__path__": "../../../../pseudos/pseudo_dojo_standard_v0.4.1/lda" diff --git a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-scf_metadata.json b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-scf_metadata.json index 939b6bef4..57a74d783 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-scf_metadata.json +++ b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-scf_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc.save/O.upf", "TMP/kc.save/Zn.upf", "TMP/kc.save/charge-density.dat", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfcdw1.dat", "TMP/kc.save/wfcdw10.dat", "TMP/kc.save/wfcdw11.dat", "TMP/kc.save/wfcdw12.dat", "TMP/kc.save/wfcdw13.dat", "TMP/kc.save/wfcdw14.dat", "TMP/kc.save/wfcdw15.dat", "TMP/kc.save/wfcdw16.dat", "TMP/kc.save/wfcdw17.dat", "TMP/kc.save/wfcdw18.dat", "TMP/kc.save/wfcdw19.dat", "TMP/kc.save/wfcdw2.dat", "TMP/kc.save/wfcdw20.dat", "TMP/kc.save/wfcdw21.dat", "TMP/kc.save/wfcdw3.dat", "TMP/kc.save/wfcdw4.dat", "TMP/kc.save/wfcdw5.dat", "TMP/kc.save/wfcdw6.dat", "TMP/kc.save/wfcdw7.dat", "TMP/kc.save/wfcdw8.dat", "TMP/kc.save/wfcdw9.dat", "TMP/kc.save/wfcup1.dat", "TMP/kc.save/wfcup10.dat", "TMP/kc.save/wfcup11.dat", "TMP/kc.save/wfcup12.dat", "TMP/kc.save/wfcup13.dat", "TMP/kc.save/wfcup14.dat", "TMP/kc.save/wfcup15.dat", "TMP/kc.save/wfcup16.dat", "TMP/kc.save/wfcup17.dat", "TMP/kc.save/wfcup18.dat", "TMP/kc.save/wfcup19.dat", "TMP/kc.save/wfcup2.dat", "TMP/kc.save/wfcup20.dat", "TMP/kc.save/wfcup21.dat", "TMP/kc.save/wfcup3.dat", "TMP/kc.save/wfcup4.dat", "TMP/kc.save/wfcup5.dat", "TMP/kc.save/wfcup6.dat", "TMP/kc.save/wfcup7.dat", "TMP/kc.save/wfcup8.dat", "TMP/kc.save/wfcup9.dat", "TMP/kc.xml", "scf.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc.save/O.upf", "../TMP/kc.save/Zn.upf", "../TMP/kc.save/charge-density.dat", "../TMP/kc.save/data-file-schema.xml", "../TMP/kc.save/wfcdw1.dat", "../TMP/kc.save/wfcdw10.dat", "../TMP/kc.save/wfcdw11.dat", "../TMP/kc.save/wfcdw12.dat", "../TMP/kc.save/wfcdw13.dat", "../TMP/kc.save/wfcdw14.dat", "../TMP/kc.save/wfcdw15.dat", "../TMP/kc.save/wfcdw16.dat", "../TMP/kc.save/wfcdw17.dat", "../TMP/kc.save/wfcdw18.dat", "../TMP/kc.save/wfcdw19.dat", "../TMP/kc.save/wfcdw2.dat", "../TMP/kc.save/wfcdw20.dat", "../TMP/kc.save/wfcdw21.dat", "../TMP/kc.save/wfcdw3.dat", "../TMP/kc.save/wfcdw4.dat", "../TMP/kc.save/wfcdw5.dat", "../TMP/kc.save/wfcdw6.dat", "../TMP/kc.save/wfcdw7.dat", "../TMP/kc.save/wfcdw8.dat", "../TMP/kc.save/wfcdw9.dat", "../TMP/kc.save/wfcup1.dat", "../TMP/kc.save/wfcup10.dat", "../TMP/kc.save/wfcup11.dat", "../TMP/kc.save/wfcup12.dat", "../TMP/kc.save/wfcup13.dat", "../TMP/kc.save/wfcup14.dat", "../TMP/kc.save/wfcup15.dat", "../TMP/kc.save/wfcup16.dat", "../TMP/kc.save/wfcup17.dat", "../TMP/kc.save/wfcup18.dat", "../TMP/kc.save/wfcup19.dat", "../TMP/kc.save/wfcup2.dat", "../TMP/kc.save/wfcup20.dat", "../TMP/kc.save/wfcup21.dat", "../TMP/kc.save/wfcup3.dat", "../TMP/kc.save/wfcup4.dat", "../TMP/kc.save/wfcup5.dat", "../TMP/kc.save/wfcup6.dat", "../TMP/kc.save/wfcup7.dat", "../TMP/kc.save/wfcup8.dat", "../TMP/kc.save/wfcup9.dat", "../TMP/kc.xml", "scf.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-dft_bands-bands.json b/tests/benchmarks/tutorials-tutorial_3-dft_bands-bands.json index fd77ee5e1..5e204d300 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dft_bands-bands.json +++ b/tests/benchmarks/tutorials-tutorial_3-dft_bands-bands.json @@ -287,8 +287,8 @@ "__ase_objtype__": "bandpath" }, "pseudopotentials": { - "O": "O.upf", - "Zn": "Zn.upf" + "Zn": "Zn.upf", + "O": "O.upf" }, "pseudo_dir": { "__path__": "../../../pseudos/pseudo_dojo_standard_v0.4.1/lda" diff --git a/tests/benchmarks/tutorials-tutorial_3-dft_bands-bands_metadata.json b/tests/benchmarks/tutorials-tutorial_3-dft_bands-bands_metadata.json index a38e9990a..0bf965844 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dft_bands-bands_metadata.json +++ b/tests/benchmarks/tutorials-tutorial_3-dft_bands-bands_metadata.json @@ -1 +1 @@ -{"output_files": ["../TMP/kc.xml", "bands.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc.save/O.upf", "../TMP/kc.save/Zn.upf", "../TMP/kc.save/data-file-schema.xml", "../TMP/kc.save/wfc1.dat", "../TMP/kc.save/wfc10.dat", "../TMP/kc.save/wfc11.dat", "../TMP/kc.save/wfc12.dat", "../TMP/kc.save/wfc13.dat", "../TMP/kc.save/wfc14.dat", "../TMP/kc.save/wfc15.dat", "../TMP/kc.save/wfc16.dat", "../TMP/kc.save/wfc17.dat", "../TMP/kc.save/wfc18.dat", "../TMP/kc.save/wfc19.dat", "../TMP/kc.save/wfc2.dat", "../TMP/kc.save/wfc20.dat", "../TMP/kc.save/wfc21.dat", "../TMP/kc.save/wfc22.dat", "../TMP/kc.save/wfc23.dat", "../TMP/kc.save/wfc24.dat", "../TMP/kc.save/wfc25.dat", "../TMP/kc.save/wfc26.dat", "../TMP/kc.save/wfc27.dat", "../TMP/kc.save/wfc28.dat", "../TMP/kc.save/wfc29.dat", "../TMP/kc.save/wfc3.dat", "../TMP/kc.save/wfc30.dat", "../TMP/kc.save/wfc31.dat", "../TMP/kc.save/wfc32.dat", "../TMP/kc.save/wfc33.dat", "../TMP/kc.save/wfc34.dat", "../TMP/kc.save/wfc35.dat", "../TMP/kc.save/wfc36.dat", "../TMP/kc.save/wfc37.dat", "../TMP/kc.save/wfc38.dat", "../TMP/kc.save/wfc39.dat", "../TMP/kc.save/wfc4.dat", "../TMP/kc.save/wfc40.dat", "../TMP/kc.save/wfc41.dat", "../TMP/kc.save/wfc42.dat", "../TMP/kc.save/wfc43.dat", "../TMP/kc.save/wfc44.dat", "../TMP/kc.save/wfc45.dat", "../TMP/kc.save/wfc46.dat", "../TMP/kc.save/wfc47.dat", "../TMP/kc.save/wfc48.dat", "../TMP/kc.save/wfc49.dat", "../TMP/kc.save/wfc5.dat", "../TMP/kc.save/wfc50.dat", "../TMP/kc.save/wfc51.dat", "../TMP/kc.save/wfc52.dat", "../TMP/kc.save/wfc53.dat", "../TMP/kc.save/wfc6.dat", "../TMP/kc.save/wfc7.dat", "../TMP/kc.save/wfc8.dat", "../TMP/kc.save/wfc9.dat", "../TMP/kc.xml", "bands.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-dft_bands-projwfc.json b/tests/benchmarks/tutorials-tutorial_3-dft_bands-projwfc.json index 521a367d9..ae24a6694 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dft_bands-projwfc.json +++ b/tests/benchmarks/tutorials-tutorial_3-dft_bands-projwfc.json @@ -474865,8 +474865,8 @@ "calc": {}, "skip_qc": false, "pseudopotentials": { - "O": "O.upf", - "Zn": "Zn.upf" + "Zn": "Zn.upf", + "O": "O.upf" }, "pseudo_dir": { "__path__": "../../../pseudos/pseudo_dojo_standard_v0.4.1/lda" diff --git a/tests/benchmarks/tutorials-tutorial_3-dft_bands-projwfc_metadata.json b/tests/benchmarks/tutorials-tutorial_3-dft_bands-projwfc_metadata.json index 4a804702f..7c652ada3 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dft_bands-projwfc_metadata.json +++ b/tests/benchmarks/tutorials-tutorial_3-dft_bands-projwfc_metadata.json @@ -1 +1 @@ -{"output_files": ["projwfc.pro", "zno.pdos_atm#1(Zn)_wfc#1(s)", "zno.pdos_atm#1(Zn)_wfc#2(p)", "zno.pdos_atm#1(Zn)_wfc#3(d)", "zno.pdos_atm#1(Zn)_wfc#4(s)", "zno.pdos_atm#2(Zn)_wfc#1(s)", "zno.pdos_atm#2(Zn)_wfc#2(p)", "zno.pdos_atm#2(Zn)_wfc#3(d)", "zno.pdos_atm#2(Zn)_wfc#4(s)", "zno.pdos_atm#3(O)_wfc#1(s)", "zno.pdos_atm#3(O)_wfc#2(p)", "zno.pdos_atm#4(O)_wfc#1(s)", "zno.pdos_atm#4(O)_wfc#2(p)", "zno.pdos_tot"]} \ No newline at end of file +{"output_files": ["../TMP/kc.save/atomic_proj.xml", "projwfc.pro", "zno.pdos_atm#1(Zn)_wfc#1(s)", "zno.pdos_atm#1(Zn)_wfc#2(p)", "zno.pdos_atm#1(Zn)_wfc#3(d)", "zno.pdos_atm#1(Zn)_wfc#4(s)", "zno.pdos_atm#2(Zn)_wfc#1(s)", "zno.pdos_atm#2(Zn)_wfc#2(p)", "zno.pdos_atm#2(Zn)_wfc#3(d)", "zno.pdos_atm#2(Zn)_wfc#4(s)", "zno.pdos_atm#3(O)_wfc#1(s)", "zno.pdos_atm#3(O)_wfc#2(p)", "zno.pdos_atm#4(O)_wfc#1(s)", "zno.pdos_atm#4(O)_wfc#2(p)", "zno.pdos_tot"]} \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-dft_bands-scf.json b/tests/benchmarks/tutorials-tutorial_3-dft_bands-scf.json index 1ab493c8f..81625f6e7 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dft_bands-scf.json +++ b/tests/benchmarks/tutorials-tutorial_3-dft_bands-scf.json @@ -13,8 +13,8 @@ 4 ], "pseudopotentials": { - "O": "O.upf", - "Zn": "Zn.upf" + "Zn": "Zn.upf", + "O": "O.upf" }, "pseudo_dir": { "__path__": "../../../pseudos/pseudo_dojo_standard_v0.4.1/lda" diff --git a/tests/benchmarks/tutorials-tutorial_3-dft_bands-scf_metadata.json b/tests/benchmarks/tutorials-tutorial_3-dft_bands-scf_metadata.json index 33169dbeb..e2cb28a8a 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dft_bands-scf_metadata.json +++ b/tests/benchmarks/tutorials-tutorial_3-dft_bands-scf_metadata.json @@ -1 +1 @@ -{"output_files": ["../TMP/kc.xml", "scf.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc.save/O.upf", "../TMP/kc.save/Zn.upf", "../TMP/kc.save/charge-density.dat", "../TMP/kc.save/data-file-schema.xml", "../TMP/kc.save/wfc1.dat", "../TMP/kc.save/wfc10.dat", "../TMP/kc.save/wfc11.dat", "../TMP/kc.save/wfc12.dat", "../TMP/kc.save/wfc13.dat", "../TMP/kc.save/wfc14.dat", "../TMP/kc.save/wfc15.dat", "../TMP/kc.save/wfc16.dat", "../TMP/kc.save/wfc17.dat", "../TMP/kc.save/wfc18.dat", "../TMP/kc.save/wfc19.dat", "../TMP/kc.save/wfc2.dat", "../TMP/kc.save/wfc20.dat", "../TMP/kc.save/wfc21.dat", "../TMP/kc.save/wfc3.dat", "../TMP/kc.save/wfc4.dat", "../TMP/kc.save/wfc5.dat", "../TMP/kc.save/wfc6.dat", "../TMP/kc.save/wfc7.dat", "../TMP/kc.save/wfc8.dat", "../TMP/kc.save/wfc9.dat", "../TMP/kc.xml", "scf.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-pdos-projwfc.json b/tests/benchmarks/tutorials-tutorial_3-pdos-projwfc.json index 58bcc8caa..54f0f9ffc 100644 --- a/tests/benchmarks/tutorials-tutorial_3-pdos-projwfc.json +++ b/tests/benchmarks/tutorials-tutorial_3-pdos-projwfc.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../wannier/TMP" + "__path__": "../TMP" }, "prefix": "kc_bands", "filpdos": "zno", @@ -474866,8 +474866,8 @@ "calc": {}, "skip_qc": false, "pseudopotentials": { - "O": "O.upf", - "Zn": "Zn.upf" + "Zn": "Zn.upf", + "O": "O.upf" }, "pseudo_dir": { "__path__": "../../pseudos/pseudo_dojo_standard_v0.4.1/lda" diff --git a/tests/benchmarks/tutorials-tutorial_3-pdos-projwfc_metadata.json b/tests/benchmarks/tutorials-tutorial_3-pdos-projwfc_metadata.json index a61fc5bc9..db00925de 100644 --- a/tests/benchmarks/tutorials-tutorial_3-pdos-projwfc_metadata.json +++ b/tests/benchmarks/tutorials-tutorial_3-pdos-projwfc_metadata.json @@ -1 +1 @@ -{"output_files": ["../wannier/TMP/kc_bands.save/atomic_proj.xml", "projwfc.pro", "zno.pdos_atm#1(Zn)_wfc#1(s)", "zno.pdos_atm#1(Zn)_wfc#2(p)", "zno.pdos_atm#1(Zn)_wfc#3(d)", "zno.pdos_atm#1(Zn)_wfc#4(s)", "zno.pdos_atm#2(Zn)_wfc#1(s)", "zno.pdos_atm#2(Zn)_wfc#2(p)", "zno.pdos_atm#2(Zn)_wfc#3(d)", "zno.pdos_atm#2(Zn)_wfc#4(s)", "zno.pdos_atm#3(O)_wfc#1(s)", "zno.pdos_atm#3(O)_wfc#2(p)", "zno.pdos_atm#4(O)_wfc#1(s)", "zno.pdos_atm#4(O)_wfc#2(p)", "zno.pdos_tot"]} \ No newline at end of file +{"output_files": ["../TMP/kc_bands.save/atomic_proj.xml", "projwfc.pro", "zno.pdos_atm#1(Zn)_wfc#1(s)", "zno.pdos_atm#1(Zn)_wfc#2(p)", "zno.pdos_atm#1(Zn)_wfc#3(d)", "zno.pdos_atm#1(Zn)_wfc#4(s)", "zno.pdos_atm#2(Zn)_wfc#1(s)", "zno.pdos_atm#2(Zn)_wfc#2(p)", "zno.pdos_atm#2(Zn)_wfc#3(d)", "zno.pdos_atm#2(Zn)_wfc#4(s)", "zno.pdos_atm#3(O)_wfc#1(s)", "zno.pdos_atm#3(O)_wfc#2(p)", "zno.pdos_atm#4(O)_wfc#1(s)", "zno.pdos_atm#4(O)_wfc#2(p)", "zno.pdos_tot"]} \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-wannier-bands.json b/tests/benchmarks/tutorials-tutorial_3-wannier-bands.json index af4b6c2bf..affb69be6 100644 --- a/tests/benchmarks/tutorials-tutorial_3-wannier-bands.json +++ b/tests/benchmarks/tutorials-tutorial_3-wannier-bands.json @@ -1,6 +1,9 @@ { "_parameters": { "calculation": "bands", + "outdir": { + "__path__": "../TMP" + }, "prefix": "kc_bands", "conv_thr": 1.04e-07, "nbnd": 52, @@ -285,8 +288,8 @@ "__ase_objtype__": "bandpath" }, "pseudopotentials": { - "O": "O.upf", - "Zn": "Zn.upf" + "Zn": "Zn.upf", + "O": "O.upf" }, "pseudo_dir": { "__path__": "../../../pseudos/pseudo_dojo_standard_v0.4.1/lda" diff --git a/tests/benchmarks/tutorials-tutorial_3-wannier-bands_metadata.json b/tests/benchmarks/tutorials-tutorial_3-wannier-bands_metadata.json index eb6cf0713..59e5b77b7 100644 --- a/tests/benchmarks/tutorials-tutorial_3-wannier-bands_metadata.json +++ b/tests/benchmarks/tutorials-tutorial_3-wannier-bands_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc_bands.save/O.upf", "TMP/kc_bands.save/Zn.upf", "TMP/kc_bands.save/data-file-schema.xml", "TMP/kc_bands.save/wfc1.dat", "TMP/kc_bands.save/wfc10.dat", "TMP/kc_bands.save/wfc11.dat", "TMP/kc_bands.save/wfc12.dat", "TMP/kc_bands.save/wfc13.dat", "TMP/kc_bands.save/wfc14.dat", "TMP/kc_bands.save/wfc15.dat", "TMP/kc_bands.save/wfc16.dat", "TMP/kc_bands.save/wfc17.dat", "TMP/kc_bands.save/wfc18.dat", "TMP/kc_bands.save/wfc19.dat", "TMP/kc_bands.save/wfc2.dat", "TMP/kc_bands.save/wfc20.dat", "TMP/kc_bands.save/wfc21.dat", "TMP/kc_bands.save/wfc22.dat", "TMP/kc_bands.save/wfc23.dat", "TMP/kc_bands.save/wfc24.dat", "TMP/kc_bands.save/wfc25.dat", "TMP/kc_bands.save/wfc26.dat", "TMP/kc_bands.save/wfc27.dat", "TMP/kc_bands.save/wfc28.dat", "TMP/kc_bands.save/wfc29.dat", "TMP/kc_bands.save/wfc3.dat", "TMP/kc_bands.save/wfc30.dat", "TMP/kc_bands.save/wfc31.dat", "TMP/kc_bands.save/wfc32.dat", "TMP/kc_bands.save/wfc33.dat", "TMP/kc_bands.save/wfc34.dat", "TMP/kc_bands.save/wfc35.dat", "TMP/kc_bands.save/wfc36.dat", "TMP/kc_bands.save/wfc37.dat", "TMP/kc_bands.save/wfc38.dat", "TMP/kc_bands.save/wfc39.dat", "TMP/kc_bands.save/wfc4.dat", "TMP/kc_bands.save/wfc40.dat", "TMP/kc_bands.save/wfc41.dat", "TMP/kc_bands.save/wfc42.dat", "TMP/kc_bands.save/wfc43.dat", "TMP/kc_bands.save/wfc44.dat", "TMP/kc_bands.save/wfc45.dat", "TMP/kc_bands.save/wfc46.dat", "TMP/kc_bands.save/wfc47.dat", "TMP/kc_bands.save/wfc48.dat", "TMP/kc_bands.save/wfc49.dat", "TMP/kc_bands.save/wfc5.dat", "TMP/kc_bands.save/wfc50.dat", "TMP/kc_bands.save/wfc51.dat", "TMP/kc_bands.save/wfc52.dat", "TMP/kc_bands.save/wfc53.dat", "TMP/kc_bands.save/wfc6.dat", "TMP/kc_bands.save/wfc7.dat", "TMP/kc_bands.save/wfc8.dat", "TMP/kc_bands.save/wfc9.dat", "TMP/kc_bands.xml", "bands.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc_bands.save/O.upf", "../TMP/kc_bands.save/Zn.upf", "../TMP/kc_bands.save/data-file-schema.xml", "../TMP/kc_bands.save/wfc1.dat", "../TMP/kc_bands.save/wfc10.dat", "../TMP/kc_bands.save/wfc11.dat", "../TMP/kc_bands.save/wfc12.dat", "../TMP/kc_bands.save/wfc13.dat", "../TMP/kc_bands.save/wfc14.dat", "../TMP/kc_bands.save/wfc15.dat", "../TMP/kc_bands.save/wfc16.dat", "../TMP/kc_bands.save/wfc17.dat", "../TMP/kc_bands.save/wfc18.dat", "../TMP/kc_bands.save/wfc19.dat", "../TMP/kc_bands.save/wfc2.dat", "../TMP/kc_bands.save/wfc20.dat", "../TMP/kc_bands.save/wfc21.dat", "../TMP/kc_bands.save/wfc22.dat", "../TMP/kc_bands.save/wfc23.dat", "../TMP/kc_bands.save/wfc24.dat", "../TMP/kc_bands.save/wfc25.dat", "../TMP/kc_bands.save/wfc26.dat", "../TMP/kc_bands.save/wfc27.dat", "../TMP/kc_bands.save/wfc28.dat", "../TMP/kc_bands.save/wfc29.dat", "../TMP/kc_bands.save/wfc3.dat", "../TMP/kc_bands.save/wfc30.dat", "../TMP/kc_bands.save/wfc31.dat", "../TMP/kc_bands.save/wfc32.dat", "../TMP/kc_bands.save/wfc33.dat", "../TMP/kc_bands.save/wfc34.dat", "../TMP/kc_bands.save/wfc35.dat", "../TMP/kc_bands.save/wfc36.dat", "../TMP/kc_bands.save/wfc37.dat", "../TMP/kc_bands.save/wfc38.dat", "../TMP/kc_bands.save/wfc39.dat", "../TMP/kc_bands.save/wfc4.dat", "../TMP/kc_bands.save/wfc40.dat", "../TMP/kc_bands.save/wfc41.dat", "../TMP/kc_bands.save/wfc42.dat", "../TMP/kc_bands.save/wfc43.dat", "../TMP/kc_bands.save/wfc44.dat", "../TMP/kc_bands.save/wfc45.dat", "../TMP/kc_bands.save/wfc46.dat", "../TMP/kc_bands.save/wfc47.dat", "../TMP/kc_bands.save/wfc48.dat", "../TMP/kc_bands.save/wfc49.dat", "../TMP/kc_bands.save/wfc5.dat", "../TMP/kc_bands.save/wfc50.dat", "../TMP/kc_bands.save/wfc51.dat", "../TMP/kc_bands.save/wfc52.dat", "../TMP/kc_bands.save/wfc53.dat", "../TMP/kc_bands.save/wfc6.dat", "../TMP/kc_bands.save/wfc7.dat", "../TMP/kc_bands.save/wfc8.dat", "../TMP/kc_bands.save/wfc9.dat", "../TMP/kc_bands.xml", "bands.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-wannier-emp-pw2wan.json b/tests/benchmarks/tutorials-tutorial_3-wannier-emp-pw2wan.json index 4aabe705d..c41855a57 100644 --- a/tests/benchmarks/tutorials-tutorial_3-wannier-emp-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_3-wannier-emp-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "__koopmans_name__": "PW2WannierSettingsDict", "__koopmans_module__": "koopmans.settings._pw2wannier" diff --git a/tests/benchmarks/tutorials-tutorial_3-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_3-wannier-nscf.json index da97a40de..485fd12c4 100644 --- a/tests/benchmarks/tutorials-tutorial_3-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_3-wannier-nscf.json @@ -1,6 +1,9 @@ { "_parameters": { "calculation": "nscf", + "outdir": { + "__path__": "../TMP" + }, "conv_thr": 1.04e-07, "nbnd": 52, "tot_charge": 0, @@ -14,8 +17,8 @@ 4 ], "pseudopotentials": { - "O": "O.upf", - "Zn": "Zn.upf" + "Zn": "Zn.upf", + "O": "O.upf" }, "pseudo_dir": { "__path__": "../../../pseudos/pseudo_dojo_standard_v0.4.1/lda" diff --git a/tests/benchmarks/tutorials-tutorial_3-wannier-nscf_metadata.json b/tests/benchmarks/tutorials-tutorial_3-wannier-nscf_metadata.json index 18458c7d2..840e8957b 100644 --- a/tests/benchmarks/tutorials-tutorial_3-wannier-nscf_metadata.json +++ b/tests/benchmarks/tutorials-tutorial_3-wannier-nscf_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc.save/O.upf", "TMP/kc.save/Zn.upf", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfc1.dat", "TMP/kc.save/wfc10.dat", "TMP/kc.save/wfc11.dat", "TMP/kc.save/wfc12.dat", "TMP/kc.save/wfc13.dat", "TMP/kc.save/wfc14.dat", "TMP/kc.save/wfc15.dat", "TMP/kc.save/wfc16.dat", "TMP/kc.save/wfc17.dat", "TMP/kc.save/wfc18.dat", "TMP/kc.save/wfc19.dat", "TMP/kc.save/wfc2.dat", "TMP/kc.save/wfc20.dat", "TMP/kc.save/wfc21.dat", "TMP/kc.save/wfc22.dat", "TMP/kc.save/wfc23.dat", "TMP/kc.save/wfc24.dat", "TMP/kc.save/wfc25.dat", "TMP/kc.save/wfc26.dat", "TMP/kc.save/wfc27.dat", "TMP/kc.save/wfc28.dat", "TMP/kc.save/wfc29.dat", "TMP/kc.save/wfc3.dat", "TMP/kc.save/wfc30.dat", "TMP/kc.save/wfc31.dat", "TMP/kc.save/wfc32.dat", "TMP/kc.save/wfc33.dat", "TMP/kc.save/wfc34.dat", "TMP/kc.save/wfc35.dat", "TMP/kc.save/wfc36.dat", "TMP/kc.save/wfc37.dat", "TMP/kc.save/wfc38.dat", "TMP/kc.save/wfc39.dat", "TMP/kc.save/wfc4.dat", "TMP/kc.save/wfc40.dat", "TMP/kc.save/wfc41.dat", "TMP/kc.save/wfc42.dat", "TMP/kc.save/wfc43.dat", "TMP/kc.save/wfc44.dat", "TMP/kc.save/wfc45.dat", "TMP/kc.save/wfc46.dat", "TMP/kc.save/wfc47.dat", "TMP/kc.save/wfc48.dat", "TMP/kc.save/wfc49.dat", "TMP/kc.save/wfc5.dat", "TMP/kc.save/wfc50.dat", "TMP/kc.save/wfc51.dat", "TMP/kc.save/wfc52.dat", "TMP/kc.save/wfc53.dat", "TMP/kc.save/wfc54.dat", "TMP/kc.save/wfc55.dat", "TMP/kc.save/wfc56.dat", "TMP/kc.save/wfc57.dat", "TMP/kc.save/wfc58.dat", "TMP/kc.save/wfc59.dat", "TMP/kc.save/wfc6.dat", "TMP/kc.save/wfc60.dat", "TMP/kc.save/wfc61.dat", "TMP/kc.save/wfc62.dat", "TMP/kc.save/wfc63.dat", "TMP/kc.save/wfc64.dat", "TMP/kc.save/wfc7.dat", "TMP/kc.save/wfc8.dat", "TMP/kc.save/wfc9.dat", "TMP/kc.xml", "nscf.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc.save/O.upf", "../TMP/kc.save/Zn.upf", "../TMP/kc.save/data-file-schema.xml", "../TMP/kc.save/wfc1.dat", "../TMP/kc.save/wfc10.dat", "../TMP/kc.save/wfc11.dat", "../TMP/kc.save/wfc12.dat", "../TMP/kc.save/wfc13.dat", "../TMP/kc.save/wfc14.dat", "../TMP/kc.save/wfc15.dat", "../TMP/kc.save/wfc16.dat", "../TMP/kc.save/wfc17.dat", "../TMP/kc.save/wfc18.dat", "../TMP/kc.save/wfc19.dat", "../TMP/kc.save/wfc2.dat", "../TMP/kc.save/wfc20.dat", "../TMP/kc.save/wfc21.dat", "../TMP/kc.save/wfc22.dat", "../TMP/kc.save/wfc23.dat", "../TMP/kc.save/wfc24.dat", "../TMP/kc.save/wfc25.dat", "../TMP/kc.save/wfc26.dat", "../TMP/kc.save/wfc27.dat", "../TMP/kc.save/wfc28.dat", "../TMP/kc.save/wfc29.dat", "../TMP/kc.save/wfc3.dat", "../TMP/kc.save/wfc30.dat", "../TMP/kc.save/wfc31.dat", "../TMP/kc.save/wfc32.dat", "../TMP/kc.save/wfc33.dat", "../TMP/kc.save/wfc34.dat", "../TMP/kc.save/wfc35.dat", "../TMP/kc.save/wfc36.dat", "../TMP/kc.save/wfc37.dat", "../TMP/kc.save/wfc38.dat", "../TMP/kc.save/wfc39.dat", "../TMP/kc.save/wfc4.dat", "../TMP/kc.save/wfc40.dat", "../TMP/kc.save/wfc41.dat", "../TMP/kc.save/wfc42.dat", "../TMP/kc.save/wfc43.dat", "../TMP/kc.save/wfc44.dat", "../TMP/kc.save/wfc45.dat", "../TMP/kc.save/wfc46.dat", "../TMP/kc.save/wfc47.dat", "../TMP/kc.save/wfc48.dat", "../TMP/kc.save/wfc49.dat", "../TMP/kc.save/wfc5.dat", "../TMP/kc.save/wfc50.dat", "../TMP/kc.save/wfc51.dat", "../TMP/kc.save/wfc52.dat", "../TMP/kc.save/wfc53.dat", "../TMP/kc.save/wfc54.dat", "../TMP/kc.save/wfc55.dat", "../TMP/kc.save/wfc56.dat", "../TMP/kc.save/wfc57.dat", "../TMP/kc.save/wfc58.dat", "../TMP/kc.save/wfc59.dat", "../TMP/kc.save/wfc6.dat", "../TMP/kc.save/wfc60.dat", "../TMP/kc.save/wfc61.dat", "../TMP/kc.save/wfc62.dat", "../TMP/kc.save/wfc63.dat", "../TMP/kc.save/wfc64.dat", "../TMP/kc.save/wfc7.dat", "../TMP/kc.save/wfc8.dat", "../TMP/kc.save/wfc9.dat", "../TMP/kc.xml", "nscf.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-wannier-occ_block1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_3-wannier-occ_block1-pw2wan.json index cd3e05add..1174bf78f 100644 --- a/tests/benchmarks/tutorials-tutorial_3-wannier-occ_block1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_3-wannier-occ_block1-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "__koopmans_name__": "PW2WannierSettingsDict", "__koopmans_module__": "koopmans.settings._pw2wannier" diff --git a/tests/benchmarks/tutorials-tutorial_3-wannier-occ_block2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_3-wannier-occ_block2-pw2wan.json index c32a20170..0842a920f 100644 --- a/tests/benchmarks/tutorials-tutorial_3-wannier-occ_block2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_3-wannier-occ_block2-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "__koopmans_name__": "PW2WannierSettingsDict", "__koopmans_module__": "koopmans.settings._pw2wannier" diff --git a/tests/benchmarks/tutorials-tutorial_3-wannier-occ_block3-pw2wan.json b/tests/benchmarks/tutorials-tutorial_3-wannier-occ_block3-pw2wan.json index aef9e92f4..6dd02eea9 100644 --- a/tests/benchmarks/tutorials-tutorial_3-wannier-occ_block3-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_3-wannier-occ_block3-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "__koopmans_name__": "PW2WannierSettingsDict", "__koopmans_module__": "koopmans.settings._pw2wannier" diff --git a/tests/benchmarks/tutorials-tutorial_3-wannier-occ_block4-pw2wan.json b/tests/benchmarks/tutorials-tutorial_3-wannier-occ_block4-pw2wan.json index a8cb3fb83..3f77ff583 100644 --- a/tests/benchmarks/tutorials-tutorial_3-wannier-occ_block4-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_3-wannier-occ_block4-pw2wan.json @@ -1,7 +1,7 @@ { "_parameters": { "outdir": { - "__path__": "../TMP" + "__path__": "../../TMP" }, "__koopmans_name__": "PW2WannierSettingsDict", "__koopmans_module__": "koopmans.settings._pw2wannier" diff --git a/tests/benchmarks/tutorials-tutorial_3-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_3-wannier-scf.json index 93cb18cd0..343446f5a 100644 --- a/tests/benchmarks/tutorials-tutorial_3-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_3-wannier-scf.json @@ -1,5 +1,8 @@ { "_parameters": { + "outdir": { + "__path__": "../TMP" + }, "conv_thr": 1.04e-07, "tot_charge": 0, "ecutwfc": 50.0, @@ -10,8 +13,8 @@ 4 ], "pseudopotentials": { - "O": "O.upf", - "Zn": "Zn.upf" + "Zn": "Zn.upf", + "O": "O.upf" }, "pseudo_dir": { "__path__": "../../../pseudos/pseudo_dojo_standard_v0.4.1/lda" diff --git a/tests/benchmarks/tutorials-tutorial_3-wannier-scf_metadata.json b/tests/benchmarks/tutorials-tutorial_3-wannier-scf_metadata.json index c84bb0bf9..e2cb28a8a 100644 --- a/tests/benchmarks/tutorials-tutorial_3-wannier-scf_metadata.json +++ b/tests/benchmarks/tutorials-tutorial_3-wannier-scf_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/kc.save/O.upf", "TMP/kc.save/Zn.upf", "TMP/kc.save/charge-density.dat", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfc1.dat", "TMP/kc.save/wfc10.dat", "TMP/kc.save/wfc11.dat", "TMP/kc.save/wfc12.dat", "TMP/kc.save/wfc13.dat", "TMP/kc.save/wfc14.dat", "TMP/kc.save/wfc15.dat", "TMP/kc.save/wfc16.dat", "TMP/kc.save/wfc17.dat", "TMP/kc.save/wfc18.dat", "TMP/kc.save/wfc19.dat", "TMP/kc.save/wfc2.dat", "TMP/kc.save/wfc20.dat", "TMP/kc.save/wfc21.dat", "TMP/kc.save/wfc3.dat", "TMP/kc.save/wfc4.dat", "TMP/kc.save/wfc5.dat", "TMP/kc.save/wfc6.dat", "TMP/kc.save/wfc7.dat", "TMP/kc.save/wfc8.dat", "TMP/kc.save/wfc9.dat", "TMP/kc.xml", "scf.pwo"]} \ No newline at end of file +{"output_files": ["../TMP/kc.save/O.upf", "../TMP/kc.save/Zn.upf", "../TMP/kc.save/charge-density.dat", "../TMP/kc.save/data-file-schema.xml", "../TMP/kc.save/wfc1.dat", "../TMP/kc.save/wfc10.dat", "../TMP/kc.save/wfc11.dat", "../TMP/kc.save/wfc12.dat", "../TMP/kc.save/wfc13.dat", "../TMP/kc.save/wfc14.dat", "../TMP/kc.save/wfc15.dat", "../TMP/kc.save/wfc16.dat", "../TMP/kc.save/wfc17.dat", "../TMP/kc.save/wfc18.dat", "../TMP/kc.save/wfc19.dat", "../TMP/kc.save/wfc2.dat", "../TMP/kc.save/wfc20.dat", "../TMP/kc.save/wfc21.dat", "../TMP/kc.save/wfc3.dat", "../TMP/kc.save/wfc4.dat", "../TMP/kc.save/wfc5.dat", "../TMP/kc.save/wfc6.dat", "../TMP/kc.save/wfc7.dat", "../TMP/kc.save/wfc8.dat", "../TMP/kc.save/wfc9.dat", "../TMP/kc.xml", "scf.pwo"]} \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d0-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d0-dft.json index 8f28da661..952842863 100644 --- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d0-dft.json +++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d0-dft.json @@ -10,8 +10,8 @@ "ecutwfc": 20.0, "ecutrho": 80.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.0.upf", - "O": "O_ONCV_PBE-1.0.upf" + "O": "O_ONCV_PBE-1.0.upf", + "H": "H_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../pseudos/sg15_v1.0/pbe" diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d1-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d1-dft.json index 90385a083..ee18f6877 100644 --- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d1-dft.json +++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d1-dft.json @@ -10,8 +10,8 @@ "ecutwfc": 20.0, "ecutrho": 80.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.0.upf", - "O": "O_ONCV_PBE-1.0.upf" + "O": "O_ONCV_PBE-1.0.upf", + "H": "H_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../pseudos/sg15_v1.0/pbe" diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d2-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d2-dft.json index b8ae21bf7..6876a05db 100644 --- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d2-dft.json +++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d2-dft.json @@ -10,8 +10,8 @@ "ecutwfc": 20.0, "ecutrho": 80.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.0.upf", - "O": "O_ONCV_PBE-1.0.upf" + "O": "O_ONCV_PBE-1.0.upf", + "H": "H_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../pseudos/sg15_v1.0/pbe" diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d3-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d3-dft.json index 9cb308fee..9ce79c977 100644 --- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d3-dft.json +++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d3-dft.json @@ -10,8 +10,8 @@ "ecutwfc": 20.0, "ecutrho": 80.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.0.upf", - "O": "O_ONCV_PBE-1.0.upf" + "O": "O_ONCV_PBE-1.0.upf", + "H": "H_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../pseudos/sg15_v1.0/pbe" diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d0-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d0-dft.json index 898a4d157..d761a506e 100644 --- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d0-dft.json +++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d0-dft.json @@ -10,8 +10,8 @@ "ecutwfc": 30.0, "ecutrho": 120.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.0.upf", - "O": "O_ONCV_PBE-1.0.upf" + "O": "O_ONCV_PBE-1.0.upf", + "H": "H_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../pseudos/sg15_v1.0/pbe" diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d1-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d1-dft.json index edfe30297..73997e591 100644 --- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d1-dft.json +++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d1-dft.json @@ -10,8 +10,8 @@ "ecutwfc": 30.0, "ecutrho": 120.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.0.upf", - "O": "O_ONCV_PBE-1.0.upf" + "O": "O_ONCV_PBE-1.0.upf", + "H": "H_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../pseudos/sg15_v1.0/pbe" diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d2-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d2-dft.json index 12aea3447..d19c81ab0 100644 --- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d2-dft.json +++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d2-dft.json @@ -10,8 +10,8 @@ "ecutwfc": 30.0, "ecutrho": 120.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.0.upf", - "O": "O_ONCV_PBE-1.0.upf" + "O": "O_ONCV_PBE-1.0.upf", + "H": "H_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../pseudos/sg15_v1.0/pbe" diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d3-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d3-dft.json index dc768903f..b15e0cd37 100644 --- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d3-dft.json +++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d3-dft.json @@ -10,8 +10,8 @@ "ecutwfc": 30.0, "ecutrho": 120.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.0.upf", - "O": "O_ONCV_PBE-1.0.upf" + "O": "O_ONCV_PBE-1.0.upf", + "H": "H_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../pseudos/sg15_v1.0/pbe" diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d0-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d0-dft.json index 62a3a6eda..a0c8f3db2 100644 --- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d0-dft.json +++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d0-dft.json @@ -10,8 +10,8 @@ "ecutwfc": 40.0, "ecutrho": 160.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.0.upf", - "O": "O_ONCV_PBE-1.0.upf" + "O": "O_ONCV_PBE-1.0.upf", + "H": "H_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../pseudos/sg15_v1.0/pbe" diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d1-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d1-dft.json index ea4dc28dd..6a0d38868 100644 --- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d1-dft.json +++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d1-dft.json @@ -10,8 +10,8 @@ "ecutwfc": 40.0, "ecutrho": 160.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.0.upf", - "O": "O_ONCV_PBE-1.0.upf" + "O": "O_ONCV_PBE-1.0.upf", + "H": "H_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../pseudos/sg15_v1.0/pbe" diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d2-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d2-dft.json index e5dd499de..d6612ed0f 100644 --- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d2-dft.json +++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d2-dft.json @@ -10,8 +10,8 @@ "ecutwfc": 40.0, "ecutrho": 160.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.0.upf", - "O": "O_ONCV_PBE-1.0.upf" + "O": "O_ONCV_PBE-1.0.upf", + "H": "H_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../pseudos/sg15_v1.0/pbe" diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d3-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d3-dft.json index 99e3addfa..28bbfbf7c 100644 --- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d3-dft.json +++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d3-dft.json @@ -10,8 +10,8 @@ "ecutwfc": 40.0, "ecutrho": 160.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.0.upf", - "O": "O_ONCV_PBE-1.0.upf" + "O": "O_ONCV_PBE-1.0.upf", + "H": "H_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../pseudos/sg15_v1.0/pbe" diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d0-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d0-dft.json index a8427414f..2f3c835d8 100644 --- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d0-dft.json +++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d0-dft.json @@ -10,8 +10,8 @@ "ecutwfc": 50.0, "ecutrho": 200.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.0.upf", - "O": "O_ONCV_PBE-1.0.upf" + "O": "O_ONCV_PBE-1.0.upf", + "H": "H_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../pseudos/sg15_v1.0/pbe" diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d1-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d1-dft.json index 9ceb44847..49b9a6a1e 100644 --- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d1-dft.json +++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d1-dft.json @@ -10,8 +10,8 @@ "ecutwfc": 50.0, "ecutrho": 200.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.0.upf", - "O": "O_ONCV_PBE-1.0.upf" + "O": "O_ONCV_PBE-1.0.upf", + "H": "H_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../pseudos/sg15_v1.0/pbe" diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d2-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d2-dft.json index a75bb2463..5df483e56 100644 --- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d2-dft.json +++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d2-dft.json @@ -10,8 +10,8 @@ "ecutwfc": 50.0, "ecutrho": 200.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.0.upf", - "O": "O_ONCV_PBE-1.0.upf" + "O": "O_ONCV_PBE-1.0.upf", + "H": "H_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../pseudos/sg15_v1.0/pbe" diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d3-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d3-dft.json index 24940fade..a29dfbc0a 100644 --- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d3-dft.json +++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d3-dft.json @@ -10,8 +10,8 @@ "ecutwfc": 50.0, "ecutrho": 200.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.0.upf", - "O": "O_ONCV_PBE-1.0.upf" + "O": "O_ONCV_PBE-1.0.upf", + "H": "H_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../pseudos/sg15_v1.0/pbe" diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d0-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d0-dft.json index 14dc102cc..6a68a15f6 100644 --- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d0-dft.json +++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d0-dft.json @@ -10,8 +10,8 @@ "ecutwfc": 60.0, "ecutrho": 240.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.0.upf", - "O": "O_ONCV_PBE-1.0.upf" + "O": "O_ONCV_PBE-1.0.upf", + "H": "H_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../pseudos/sg15_v1.0/pbe" diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d1-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d1-dft.json index 201f99cd2..9b1f5e1c1 100644 --- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d1-dft.json +++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d1-dft.json @@ -10,8 +10,8 @@ "ecutwfc": 60.0, "ecutrho": 240.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.0.upf", - "O": "O_ONCV_PBE-1.0.upf" + "O": "O_ONCV_PBE-1.0.upf", + "H": "H_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../pseudos/sg15_v1.0/pbe" diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d2-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d2-dft.json index a7f049573..2c700a562 100644 --- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d2-dft.json +++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d2-dft.json @@ -10,8 +10,8 @@ "ecutwfc": 60.0, "ecutrho": 240.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.0.upf", - "O": "O_ONCV_PBE-1.0.upf" + "O": "O_ONCV_PBE-1.0.upf", + "H": "H_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../pseudos/sg15_v1.0/pbe" diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d3-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d3-dft.json index f1cb5aa96..4a68fa47a 100644 --- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d3-dft.json +++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d3-dft.json @@ -10,8 +10,8 @@ "ecutwfc": 60.0, "ecutrho": 240.0, "pseudopotentials": { - "H": "H_ONCV_PBE-1.0.upf", - "O": "O_ONCV_PBE-1.0.upf" + "O": "O_ONCV_PBE-1.0.upf", + "H": "H_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../pseudos/sg15_v1.0/pbe" diff --git a/tutorials/tutorial_2/si.json b/tutorials/tutorial_2/si.json index 2329a14d1..7e5f81d31 100644 --- a/tutorials/tutorial_2/si.json +++ b/tutorials/tutorial_2/si.json @@ -1,6 +1,6 @@ { "workflow": { - "task": "singlepoint", + "task": "wannierize", "functional": "ki", "base_functional": "lda", "method": "dscf", From f70366bb44132f8fcb3e788c0941db3dac6bf41b Mon Sep 17 00:00:00 2001 From: Edward Linscott Date: Fri, 26 Aug 2022 14:23:58 +0200 Subject: [PATCH 5/8] Updated version number --- koopmans/__init__.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/koopmans/__init__.py b/koopmans/__init__.py index 818323acf..5e08b3915 100644 --- a/koopmans/__init__.py +++ b/koopmans/__init__.py @@ -1,5 +1,5 @@ 'Python module for running KI and KIPZ calculations with Quantum Espresso' from pathlib import Path -__version__ = '1.0.0-beta.1' +__version__ = '1.0.0-beta.2' base_directory = Path(__path__[0]).parent From 68c9bdb582ed05f6536d315b39e4ed0fe78f3b5e Mon Sep 17 00:00:00 2001 From: Edward Linscott Date: Fri, 26 Aug 2022 14:27:27 +0200 Subject: [PATCH 6/8] pep8 compliance --- koopmans/workflows/_folding.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/koopmans/workflows/_folding.py b/koopmans/workflows/_folding.py index 480b85687..68dda1a7c 100644 --- a/koopmans/workflows/_folding.py +++ b/koopmans/workflows/_folding.py @@ -66,7 +66,8 @@ def _run(self): evc_fname = f'evcw.dat' else: evc_fname = f'evcw{evc_index}.dat' - command = ' '.join([f'{calculators.bin_directory}/merge_evc.x -nr {np.prod(self.kpoints.grid)}'] + command = ' '.join([f'{calculators.bin_directory}/merge_evc.x -nr ' + '{np.prod(self.kpoints.grid)}'] + [f'-i {b.directory}/{evc_fname}' for b in subset] + [f'-o {output_directory}/{evc_fname}']) if occ: From aec8cf3aa0366fbe85cf98391cf956764f913c80 Mon Sep 17 00:00:00 2001 From: Edward Linscott Date: Fri, 26 Aug 2022 18:09:22 +0200 Subject: [PATCH 7/8] Fix string formatting bug from previous commit --- koopmans/workflows/_folding.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/koopmans/workflows/_folding.py b/koopmans/workflows/_folding.py index 68dda1a7c..a7bc9b5ef 100644 --- a/koopmans/workflows/_folding.py +++ b/koopmans/workflows/_folding.py @@ -67,7 +67,7 @@ def _run(self): else: evc_fname = f'evcw{evc_index}.dat' command = ' '.join([f'{calculators.bin_directory}/merge_evc.x -nr ' - '{np.prod(self.kpoints.grid)}'] + f'{np.prod(self.kpoints.grid)}'] + [f'-i {b.directory}/{evc_fname}' for b in subset] + [f'-o {output_directory}/{evc_fname}']) if occ: From 02c256c554ea9e75dc543d3d25b979e2a6426ff5 Mon Sep 17 00:00:00 2001 From: degennar Date: Fri, 16 Sep 2022 15:18:23 +0200 Subject: [PATCH 8/8] copying pdos and TMP folders from ki to pkipz and kipz dirs --- koopmans/workflows/_singlepoint.py | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/koopmans/workflows/_singlepoint.py b/koopmans/workflows/_singlepoint.py index f55da674a..8da3a77b7 100644 --- a/koopmans/workflows/_singlepoint.py +++ b/koopmans/workflows/_singlepoint.py @@ -133,7 +133,8 @@ def _run(self) -> None: if all(self.atoms.pbc) and self.calculator_parameters['ui'].do_smooth_interpolation: if not Path('pkipz/postproc').is_dir(): utils.system_call('mkdir pkipz/postproc') - utils.system_call(f'rsync -a ki/postproc/wannier pkipz/postproc/') + for dir in ['wannier', 'TMP', 'pdos']: + utils.system_call(f'rsync -a ki/postproc/{dir} pkipz/postproc/') # KIPZ utils.system_call('rsync -a ki/final/ kipz/init/') @@ -143,7 +144,8 @@ def _run(self) -> None: utils.system_call('rsync -a ki/init/wannier kipz/init/') if all(self.atoms.pbc) and self.calculator_parameters['ui'].do_smooth_interpolation: # Copy over the smooth PBE calculation from KI for KIPZ to use - utils.system_call('rsync -a ki/postproc/wannier kipz/postproc/') + for dir in ['wannier', 'TMP', 'pdos']: + utils.system_call(f'rsync -a ki/postproc/{dir} kipz/postproc/') else: # self.functional != all and self.method != 'dfpt'