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Updated KCP and ASE submodules #189

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merged 4 commits into from
Oct 7, 2022
Merged

Updated KCP and ASE submodules #189

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d7b67d0
Fixed license info; updated ASE version; updated version number
elinscott Oct 5, 2022
1d74486
Suppress mypy error warning
elinscott Oct 5, 2022
16cf8c5
Updated kcp submodule
elinscott Oct 7, 2022
a20e863
updating link to merge_evc.x
degennar Oct 7, 2022
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2 changes: 1 addition & 1 deletion bin/merge_evc.x
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Original file line number Diff line number Diff line change
@@ -1 +1 @@
../quantum_espresso/utils/bin/merge_evc.x
../quantum_espresso/kcp/bin/merge_evc.x
7 changes: 3 additions & 4 deletions pyproject.toml
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Original file line number Diff line number Diff line change
@@ -1,16 +1,15 @@
[project]
name = "koopmans"
version = "1.0.0-beta.3"
version = "1.0.0-beta.4"
description = "Koopmans spectral functional calculations with python and Quantum ESPRESSO"
readme = "README.rst"
requires-python = ">=3.7"
license = { name = "GPL", file = "LICENSE" }
authors = [{ name = "Edward Linscott", email = "[email protected]" },
{ name = "Riccardo De Gennaro", email = "[email protected]" },
{ name = "Nicola Colonna", email = "[email protected]" }]
classifiers = [
"Intended Audience :: Science/Research",
"License :: OSI Approved :: MIT License",
"License :: OSI Approved :: GNU General Public License v2 (GPLv2)",
"Programming Language :: Python :: 3",
"Programming Language :: Python :: 3.7",
"Programming Language :: Python :: 3.8",
Expand All @@ -30,7 +29,7 @@ dependencies = [
"pybtex>=0.24",
"spglib>=1.9",
"upf-to-json>=0.9.5",
"ase-koopmans==0.1.0",
"ase-koopmans==0.1.1",
]

[project.urls]
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2 changes: 1 addition & 1 deletion quantum_espresso/kcp
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Submodule kcp updated 46 files
+11 −1 .github/workflows/make.yml
+5 −5 CPV/potentials.f90
+12 −2 Makefile
+21 −0 PP/Makefile
+1,793 −0 PP/epsilon.f90
+16 −0 PP/make.depend
+274 −0 PP/merge_evc.f90
+5 −0 tests/.gitignore
+22 −0 tests/ENVIRONMENT
+57 −0 tests/Makefile
+26 −0 tests/extract-kcp.sh
+8 −0 tests/jobconfig
+779 −0 tests/kcp_ozone/benchmark.out.0.1.inp=ozone.dft.in
+467 −0 tests/kcp_ozone/benchmark.out.0.1.inp=ozone.ki.in
+558 −0 tests/kcp_ozone/benchmark.out.0.1.inp=ozone.pz.in
+80 −0 tests/kcp_ozone/ozone.dft.in
+83 −0 tests/kcp_ozone/ozone.ki.in
+83 −0 tests/kcp_ozone/ozone.pz.in
+1,229 −0 tests/pseudos/O_ONCV_PBE-1.2.upf
+26 −0 tests/run-kcp.sh
+23 −0 tests/testcode/LICENSE
+47 −0 tests/testcode/README.rst
+806 −0 tests/testcode/bin/testcode.py
+0 −0 tests/testcode/docs/.static/dummy_file
+0 −0 tests/testcode/docs/.templates/dummy_file
+153 −0 tests/testcode/docs/Makefile
+247 −0 tests/testcode/docs/conf.py
+32 −0 tests/testcode/docs/configuration_files.rst
+44 −0 tests/testcode/docs/index.rst
+12 −0 tests/testcode/docs/installation.rst
+160 −0 tests/testcode/docs/jobconfig.rst
+130 −0 tests/testcode/docs/testcode.py.rst
+243 −0 tests/testcode/docs/userconfig.rst
+105 −0 tests/testcode/docs/verification.rst
+649 −0 tests/testcode/lib/testcode2/__init__.py
+22 −0 tests/testcode/lib/testcode2/_functools_dummy.py
+51 −0 tests/testcode/lib/testcode2/ansi.py
+159 −0 tests/testcode/lib/testcode2/compatibility.py
+494 −0 tests/testcode/lib/testcode2/config.py
+69 −0 tests/testcode/lib/testcode2/dir_lock.py
+35 −0 tests/testcode/lib/testcode2/exceptions.py
+98 −0 tests/testcode/lib/testcode2/queues.py
+221 −0 tests/testcode/lib/testcode2/util.py
+271 −0 tests/testcode/lib/testcode2/validation.py
+49 −0 tests/testcode/lib/testcode2/vcs.py
+14 −0 tests/userconfig.tmp
2 changes: 1 addition & 1 deletion src/koopmans/workflows/_dft.py
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Expand Up @@ -143,7 +143,7 @@ def _run(self):
def new_calculator(self,
calc_type: str,
*args,
**kwargs) -> T: # type: ignore[type-var]
**kwargs) -> T: # type: ignore[type-var, misc]
calc: T = super().new_calculator(calc_type, *args, **kwargs)
if calc_type == 'projwfc':
assert isinstance(calc, calculators.ProjwfcCalculator)
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2 changes: 1 addition & 1 deletion src/koopmans/workflows/_wannierize.py
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Original file line number Diff line number Diff line change
Expand Up @@ -269,7 +269,7 @@ def _run(self):

return

def new_calculator(self, calc_type, *args, **kwargs) -> CalcExtType: # type: ignore[type-var]
def new_calculator(self, calc_type, *args, **kwargs) -> CalcExtType: # type: ignore[type-var, misc]
init_orbs = kwargs.pop('init_orbitals', None)
calc: CalcExtType = super().new_calculator(calc_type, *args, **kwargs)

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2 changes: 1 addition & 1 deletion src/koopmans/workflows/_workflow.py
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Original file line number Diff line number Diff line change
Expand Up @@ -511,7 +511,7 @@ def new_calculator(self,
calc_type: str,
directory: Optional[Path] = None,
kpts: Optional[Union[List[int], BandPath]] = None,
**kwargs) -> T: # type: ignore[type-var]
**kwargs) -> T: # type: ignore[type-var, misc]

calc_class: Type[T]

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