BerkeleyGW package: add version 4.0 (#43316)
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@ -16,6 +16,12 @@ class Berkeleygw(MakefilePackage):
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maintainers("migueldiascosta")
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maintainers("migueldiascosta")
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version(
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"4.0",
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sha256="1a85b03b83b339056f65124bfa96832ca61152236d9bb1cb372e3040fc686a49",
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url="https://app.box.com/shared/static/22edl07muvhfnd900tnctsjjftbtcqc4.gz",
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expand=False,
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)
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version(
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version(
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"3.1.0",
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"3.1.0",
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sha256="7e890a5faa5a6bb601aa665c73903b3af30df7bdd13ee09362b69793bbefa6d2",
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sha256="7e890a5faa5a6bb601aa665c73903b3af30df7bdd13ee09362b69793bbefa6d2",
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@ -147,12 +153,21 @@ def edit(self, spec, prefix):
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if self.version >= Version("3.0"):
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if self.version >= Version("3.0"):
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si_epm_tests.append("Si_hdf5")
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si_epm_tests.append("Si_hdf5")
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for test in si_epm_tests:
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for test in si_epm_tests:
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filter_file(
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"Precision : 5e-12",
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"Precision : 6e-12",
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join_path("testsuite", "Si-EPM", test + ".test"),
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)
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filter_file(
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filter_file(
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"Precision : 6e-15",
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"Precision : 6e-15",
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"Precision : 7e-15",
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"Precision : 7e-15",
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join_path("testsuite", "Si-EPM", test + ".test"),
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join_path("testsuite", "Si-EPM", test + ".test"),
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)
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)
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for test in ["Si_subspace", "Si_subspace_cplx", "Si_subspace_cplx_spin"]:
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si_epm_subspace_tests = ["Si_subspace", "Si_subspace_cplx_spin"]
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if self.version < Version("4.0"):
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si_epm_subspace_tests.append("Si_subspace_cplx")
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for test in si_epm_subspace_tests:
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filter_file(
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filter_file(
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"Precision : 6e-15",
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"Precision : 6e-15",
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"Precision : 7e-15",
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"Precision : 7e-15",
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@ -160,6 +175,12 @@ def edit(self, spec, prefix):
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)
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)
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filter_file("Precision : 8e-15", "Precision : 9e-15", "testsuite/GaAs-EPM/GaAs.test")
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filter_file("Precision : 8e-15", "Precision : 9e-15", "testsuite/GaAs-EPM/GaAs.test")
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if self.version < Version("3.1.0"):
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# np.int alias was removed from numpy
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filter_file(
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r"astype\(np.int\)", "astype(int)", "testsuite/Si2-SAPO/analyze_dotproduct.py"
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)
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def build(self, spec, prefix):
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def build(self, spec, prefix):
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buildopts = []
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buildopts = []
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paraflags = []
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paraflags = []
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