Skip to content

Commit

Permalink
lint
Browse files Browse the repository at this point in the history
  • Loading branch information
@Crivella
Crivella committed Jul 16, 2024
1 parent 5138e8f commit 505eca8
Showing 1 changed file with 49 additions and 30 deletions.
79 changes: 49 additions & 30 deletions easybuild/easyblocks/q/quantumespresso.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -85,7 +85,6 @@ def __init__(self, ec, *args, **kwargs):
new_ec = EasyConfig(ec.path, extra_options=eb.extra_options())
self.ebclass = eb(new_ec, *args, **kwargs)


class EB_QuantumESPRESSOcmake(CMakeMake):
"""Support for building and installing Quantum ESPRESSO."""

Expand Down Expand Up @@ -122,7 +121,11 @@ def extra_options():
'Threshold for test suite success rate (does count also allowed failures)',
CUSTOM
],
'test_suite_max_failed': [0, 'Maximum number of failing tests (does not count allowed failures)', CUSTOM],
'test_suite_max_failed': [
0,
'Maximum number of failing tests (does not count allowed failures)',
CUSTOM
],
}
return CMakeMake.extra_options(extra_vars)

Expand All @@ -140,15 +143,17 @@ def _add_toolchains_opts(self):

allowed_toolchains = [toolchain.INTELCOMP, toolchain.GCC, toolchain.NVHPC]
if comp_fam not in allowed_toolchains:
raise EasyBuildError("EasyBuild does not yet have support for QuantumESPRESSO with toolchain %s" % comp_fam)
raise EasyBuildError(
"EasyBuild does not yet have support for QuantumESPRESSO with toolchain %s" % comp_fam
)

# If toolchain uses FlexiBLAS/OpenBLAS/NVHPC make sure to search for it first in cmake to avoid
# finding system/site installed mkl libraries (QE's cmake, as of 7.3.1, tries to detect iMKL first on x86_64
# systems without BLA_VENDOR set)
# finding system/site installed mkl libraries (QE's cmake, as of 7.3.1, tries to detect iMKL first on
# x86_64 ystems without BLA_VENDOR set)
# https://gitlab.com/QEF/q-e/-/blob/qe-7.3.1/CMakeLists.txt?ref_type=tags#L415
# https://cmake.org/cmake/help/latest/module/FindBLAS.html
# Higher level library checks first so that in a FlexiBLAS->OpenBLAS->NVHPC environment, the correct library is
# found first
# Higher level library checks first so that in a FlexiBLAS->OpenBLAS->NVHPC environment, the correct
# library is found first
if get_software_root('FlexiBLAS'):
self.cfg.update('configopts', '-DBLA_VENDOR="FlexiBLAS"')
elif get_software_root('OpenBLAS'):
Expand Down Expand Up @@ -369,7 +374,7 @@ def test_step(self):
failures = [] # list of tests that failed, to be logged at the end

# Example output for reported failures:
# 635/635 Test #570: system--epw_wfpt-correctness ......................................***Failed 3.52 sec
# 635/635 Test #570: system--epw_wfpt-correctness ......................................***Failed 3.52 sec
self.log.debug('Test suite output:')
self.log.debug(out)
for line in out.splitlines():
Expand Down Expand Up @@ -434,8 +439,8 @@ def sanity_check_step(self):

if all_cond or pwall_cond or 'ph' in targets:
self.check_bins += [
'alpha2f.x', 'dynmat.x', 'fd_ef.x', 'fd.x', 'lambda.x', 'phcg.x', 'postahc.x', 'q2r.x', 'dvscf_q2r.x',
'epa.x', 'fd_ifc.x', 'fqha.x', 'matdyn.x', 'ph.x', 'q2qstar.x'
'alpha2f.x', 'dynmat.x', 'fd_ef.x', 'fd.x', 'lambda.x', 'phcg.x', 'postahc.x', 'q2r.x',
'dvscf_q2r.x', 'epa.x', 'fd_ifc.x', 'fqha.x', 'matdyn.x', 'ph.x', 'q2qstar.x'
]

if all_cond or pwall_cond or 'pp' in targets:
Expand Down Expand Up @@ -473,7 +478,6 @@ def sanity_check_step(self):

super(EB_QuantumESPRESSOcmake, self).sanity_check_step(custom_paths=custom_paths)


# Legacy version of Quantum ESPRESSO easyblock
# Do not update further
class EB_QuantumESPRESSOconfig(ConfigureMake):
Expand Down Expand Up @@ -509,7 +513,11 @@ def extra_options():
"Threshold for test suite success rate (does count also allowed failures)",
CUSTOM
],
'test_suite_max_failed': [0, "Maximum number of failing tests (does not count allowed failures)", CUSTOM],
'test_suite_max_failed': [
0,
"Maximum number of failing tests (does not count allowed failures)",
CUSTOM
],
}
return ConfigureMake.extra_options(extra_vars)

Expand All @@ -527,7 +535,9 @@ def _add_compiler_flags(self, comp_fam):
"""Add compiler flags to the build."""
allowed_toolchains = [toolchain.INTELCOMP, toolchain.GCC]
if comp_fam not in allowed_toolchains:
raise EasyBuildError("EasyBuild does not yet have support for QuantumESPRESSO with toolchain %s" % comp_fam)
raise EasyBuildError(
"EasyBuild does not yet have support for QuantumESPRESSO with toolchain %s" % comp_fam
)

if LooseVersion(self.version) >= LooseVersion("6.1"):
if comp_fam == toolchain.INTELCOMP:
Expand Down Expand Up @@ -603,7 +613,9 @@ def _add_libxc(self):
self.cfg.update('configopts', '--with-libxc-prefix=%s' % libxc)
elif LooseVersion(self.version) >= LooseVersion("6.6"):
if LooseVersion(libxc_v) >= LooseVersion("6.0"):
raise EasyBuildError("libxc support for QuantumESPRESSO 6.6 to 6.8 only available for libxc < 6.0")
raise EasyBuildError(
"libxc support for QuantumESPRESSO 6.6 to 6.8 only available for libxc < 6.0"
)
if LooseVersion(libxc_v) < LooseVersion("4"):
raise EasyBuildError("libxc support for QuantumESPRESSO 6.x only available for libxc >= 4")
self.cfg.update('configopts', '--with-libxc=yes')
Expand Down Expand Up @@ -876,8 +888,9 @@ def configure_step(self):
# is newer than FoX 4.1.2 which is the latest release.
# Ake Sandgren, 20180712
if get_software_root('FoX'):
raise EasyBuildError("Found FoX external module, QuantumESPRESSO" +
"must use the version they include with the source.")
raise EasyBuildError(
"Found FoX external module, QuantumESPRESSO must use the version they include with the source."
)

self.log.info("List of replacements to perform: %s" % str(self.repls))

Expand All @@ -901,10 +914,12 @@ def configure_step(self):
# fix preprocessing directives for .f90 files in make.sys if required
if LooseVersion(self.version) < LooseVersion("6.0"):
if comp_fam == toolchain.GCC:
line = re.sub(r"^\t\$\(MPIF90\) \$\(F90FLAGS\) -c \$<",
"\t$(CPP) -C $(CPPFLAGS) $< -o $*.F90\n" +
"\t$(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o",
line)
line = re.sub(
r"^\t\$\(MPIF90\) \$\(F90FLAGS\) -c \$<",
"\t$(CPP) -C $(CPPFLAGS) $< -o $*.F90\n" +
"\t$(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o",
line
)

if LooseVersion(self.version) == LooseVersion("6.6"):
# fix order of BEEF_LIBS in QE_LIBS
Expand Down Expand Up @@ -1181,10 +1196,11 @@ def sanity_check_step(self):
bins.extend(["fqha.x", "q2qstar.x"])

if 'pp' in targets or 'pwall' in targets or 'all' in targets:
bins.extend(["average.x", "bands.x", "dos.x", "epsilon.x", "initial_state.x",
"plan_avg.x", "plotband.x", "plotproj.x", "plotrho.x", "pmw.x", "pp.x",
"projwfc.x", "sumpdos.x", "pw2wannier90.x", "pw2gw.x",
"wannier_ham.x", "wannier_plot.x"])
bins.extend([
"average.x", "bands.x", "dos.x", "epsilon.x", "initial_state.x", "plan_avg.x", "plotband.x",
"plotproj.x", "plotrho.x", "pmw.x", "pp.x", "projwfc.x", "sumpdos.x", "pw2wannier90.x", "pw2gw.x",
"wannier_ham.x", "wannier_plot.x"
])
if LooseVersion(self.version) > LooseVersion("5") and LooseVersion(self.version) < LooseVersion("6.4"):
bins.extend(["pw2bgw.x", "bgw2pw.x"])
elif LooseVersion(self.version) <= LooseVersion("5"):
Expand Down Expand Up @@ -1239,9 +1255,10 @@ def sanity_check_step(self):

want_bins = []
if 'want' in targets:
want_bins = ["blc2wan.x", "conductor.x", "current.x", "disentangle.x",
"dos.x", "gcube2plt.x", "kgrid.x", "midpoint.x", "plot.x", "sumpdos",
"wannier.x", "wfk2etsf.x"]
want_bins = [
"blc2wan.x", "conductor.x", "current.x", "disentangle.x", "dos.x", "gcube2plt.x", "kgrid.x",
"midpoint.x", "plot.x", "sumpdos", "wannier.x", "wfk2etsf.x"
]
if LooseVersion(self.version) > LooseVersion("5"):
want_bins.extend(["cmplx_bands.x", "decay.x", "sax2qexml.x", "sum_sgm.x"])

Expand All @@ -1254,9 +1271,10 @@ def sanity_check_step(self):

d3q_bins = []
if 'd3q' in targets:
d3q_bins = ['d3_asr3.x', 'd3_lw.x', 'd3_q2r.x',
'd3_qq2rr.x', 'd3q.x', 'd3_r2q.x', 'd3_recenter.x',
'd3_sparse.x', 'd3_sqom.x', 'd3_tk.x']
d3q_bins = [
'd3_asr3.x', 'd3_lw.x', 'd3_q2r.x', 'd3_qq2rr.x', 'd3q.x', 'd3_r2q.x', 'd3_recenter.x',
'd3_sparse.x', 'd3_sqom.x', 'd3_tk.x'
]
if LooseVersion(self.version) < LooseVersion("6.4"):
d3q_bins.append('d3_import3py.x')

Expand All @@ -1267,5 +1285,6 @@ def sanity_check_step(self):

super(EB_QuantumESPRESSOconfig, self).sanity_check_step(custom_paths=custom_paths)


EB_QuantumESPRESSOconfig = EB_QuantumESPRESSO.EB_QuantumESPRESSOconfig
EB_QuantumESPRESSOcmake = EB_QuantumESPRESSO.EB_QuantumESPRESSOcmake

0 comments on commit 505eca8

Please sign in to comment.