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BerkeleyGW package: add version 4.0 (#43316)

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Miguel Dias Costa 2024-03-23 18:02:44 +08:00 committed by GitHub
parent d0dbfaa5d6
commit 8e89e61402
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1 changed files with 22 additions and 1 deletions
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23
var/spack/repos/builtin/packages/berkeleygw/package.py
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@ -16,6 +16,12 @@ class Berkeleygw(MakefilePackage):
maintainers("migueldiascosta")
version(
"4.0",
sha256="1a85b03b83b339056f65124bfa96832ca61152236d9bb1cb372e3040fc686a49",
url="https://app.box.com/shared/static/22edl07muvhfnd900tnctsjjftbtcqc4.gz",
expand=False,
)
version(
"3.1.0",
sha256="7e890a5faa5a6bb601aa665c73903b3af30df7bdd13ee09362b69793bbefa6d2",
@ -147,12 +153,21 @@ def edit(self, spec, prefix):
if self.version >= Version("3.0"):
si_epm_tests.append("Si_hdf5")
for test in si_epm_tests:
filter_file(
"Precision : 5e-12",
"Precision : 6e-12",
join_path("testsuite", "Si-EPM", test + ".test"),
)
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"]:
si_epm_subspace_tests = ["Si_subspace", "Si_subspace_cplx_spin"]
if self.version < Version("4.0"):
si_epm_subspace_tests.append("Si_subspace_cplx")
for test in si_epm_subspace_tests:
filter_file(
"Precision : 6e-15",
"Precision : 7e-15",
@ -160,6 +175,12 @@ def edit(self, spec, prefix):
)
filter_file("Precision : 8e-15", "Precision : 9e-15", "testsuite/GaAs-EPM/GaAs.test")
if self.version < Version("3.1.0"):
# np.int alias was removed from numpy
filter_file(
r"astype\(np.int\)", "astype(int)", "testsuite/Si2-SAPO/analyze_dotproduct.py"
)
def build(self, spec, prefix):
buildopts = []
paraflags = []