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berkeleygw: add back python dependencies and tweak testsuite (#34125)

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* slightly raise tolerance of some tests
This commit is contained in:
Miguel Dias Costa 2022-12-06 06:37:19 +08:00 committed by GitHub
parent 855d3519b6
commit f27be808a4
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1 changed files with 28 additions and 5 deletions
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33
var/spack/repos/builtin/packages/berkeleygw/package.py
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@ -40,6 +40,7 @@ class Berkeleygw(MakefilePackage):
# https://github.com/spack/spack/pull/33948#issuecomment-1323805817
variant("mpi", default=True, description="Build with MPI and ScaLAPACK support")
variant("elpa", default=True, description="Build with ELPA support")
variant("python", default=True, description="Build with Python support")
variant("openmp", default=True, description="Build with OpenMP support")
variant("hdf5", default=True, description="Builds with HDF5 support")
variant("debug", default=False, description="Builds with DEBUG flag")
@ -56,6 +57,12 @@ class Berkeleygw(MakefilePackage):
depends_on("fftw-api@3+openmp", when="+openmp")
depends_on("fftw-api@3~openmp", when="~openmp")
# in order to run the installed python scripts
depends_on("python", type=("build", "run"), when="+python")
depends_on("py-numpy", type=("build", "run"), when="+python")
depends_on("py-setuptools", type=("build", "run"), when="+python")
depends_on("py-h5py", type=("build", "run"), when="+hdf5+python")
depends_on("perl", type="test")
conflicts("+elpa", when="~mpi", msg="elpa is a parallel library and needs MPI support")
@ -91,7 +98,10 @@ def edit(self, spec, prefix):
# use parallelization in tests
filter_file(
r"cd testsuite \&\& \$\(MAKE\) check$",
"cd testsuite && $(MAKE) check-parallel",
"cd testsuite && export BGW_TEST_MPI_NPROCS=2 OMP_NUM_THREADS=2 \
SAVETESTDIRS=yes TEMPDIRPATH=%s && \
$(MAKE) check-parallel"
% join_path(self.build_directory, "tmp"),
"Makefile",
)
@ -102,10 +112,23 @@ def edit(self, spec, prefix):
"testsuite/run_testsuite.sh",
)
def setup_build_environment(self, env):
if self.run_tests:
env.set("OMP_NUM_THREADS", "2")
env.set("BGW_TEST_MPI_NPROCS", "2")
# slightly raise tolerance of some tests
si_epm_tests = ["Si", "Si_cplx_spin"]
if self.version >= Version("3.0"):
si_epm_tests.append("Si_hdf5")
for test in si_epm_tests:
filter_file(
"Precision : 6e-15",
"Precision : 7e-15",
join_path("testsuite", "Si-EPM", test + ".test"),
)
for test in ["Si_subspace", "Si_subspace_cplx", "Si_subspace_cplx_spin"]:
filter_file(
"Precision : 6e-15",
"Precision : 7e-15",
join_path("testsuite", "Si-EPM_subspace", test + ".test"),
)
filter_file("Precision : 8e-15", "Precision : 9e-15", "testsuite/GaAs-EPM/GaAs.test")
def build(self, spec, prefix):