nwchem: add v7.2.0 (#36061)
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@ -13,10 +13,15 @@ class Nwchem(Package):
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"""High-performance computational chemistry software"""
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homepage = "https://nwchemgit.github.io"
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url = "https://github.com/nwchemgit/nwchem/releases/download/v7.0.2-release/nwchem-7.0.2-release.revision-b9985dfa-srconly.2020-10-12.tar.bz2"
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url = "https://github.com/nwchemgit/nwchem/releases/download/v7.2.0-release/nwchem-7.2.0-release.revision-d0d141fd-srconly.2023-03-10.tar.bz2"
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tags = ["ecp", "ecp-apps"]
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version(
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"7.2.0",
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sha256="28ea70947e77886337c84e6fae3bdf88f25f0acfdeaf95e722615779c19f7a7e",
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url="https://github.com/nwchemgit/nwchem/releases/download/v7.2.0-release/nwchem-7.2.0-release.revision-d0d141fd-srconly.2023-03-10.tar.bz2",
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)
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version(
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"7.0.2",
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sha256="9bf913b811b97c8ed51bc5a02bf1c8e18456d0719c0a82b2e71223a596d945a7",
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@ -81,9 +86,9 @@ def install(self, spec, prefix):
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use_32_bit_lin_alg = True
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if use_32_bit_lin_alg:
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args.extend(["USE_64TO32=y", "BLAS_SIZE=4", "LAPACK_SIZE=4", "SCALAPACK_SIZE=4"])
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args.extend(["USE_64TO32=y", "BLAS_SIZE=4", "SCALAPACK_SIZE=4"])
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else:
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args.extend(["BLAS_SIZE=8", "LAPACK_SIZE=8" "SCALAPACK_SIZE=8"])
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args.extend(["BLAS_SIZE=8", "SCALAPACK_SIZE=8"])
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if sys.platform == "darwin":
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target = "MACX64"
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@ -113,6 +118,7 @@ def install(self, spec, prefix):
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install_tree("data", share_path)
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install_tree(join_path("basis", "libraries"), join_path(share_path, "libraries"))
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install_tree(join_path("basis", "libraries.bse"), join_path(share_path, "libraries"))
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install_tree(join_path("nwpw", "libraryps"), join_path(share_path, "libraryps"))
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b_path = join_path(self.stage.source_path, "bin", target, "nwchem")
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