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nwchem: add v7.2.0 (#36061)

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Edoardo Aprà 2023-03-17 03:41:33 -07:00 committed by GitHub
parent 97193a25ce
commit 612aa744f6
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1 changed files with 9 additions and 3 deletions
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12
var/spack/repos/builtin/packages/nwchem/package.py
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@ -13,10 +13,15 @@ class Nwchem(Package):
"""High-performance computational chemistry software""" """High-performance computational chemistry software"""
homepage = "https://nwchemgit.github.io" homepage = "https://nwchemgit.github.io"
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" 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"
tags = ["ecp", "ecp-apps"] tags = ["ecp", "ecp-apps"]
version(
"7.2.0",
sha256="28ea70947e77886337c84e6fae3bdf88f25f0acfdeaf95e722615779c19f7a7e",
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",
)
version( version(
"7.0.2", "7.0.2",
sha256="9bf913b811b97c8ed51bc5a02bf1c8e18456d0719c0a82b2e71223a596d945a7", sha256="9bf913b811b97c8ed51bc5a02bf1c8e18456d0719c0a82b2e71223a596d945a7",
@ -81,9 +86,9 @@ def install(self, spec, prefix):
use_32_bit_lin_alg = True use_32_bit_lin_alg = True
if use_32_bit_lin_alg: if use_32_bit_lin_alg:
args.extend(["USE_64TO32=y", "BLAS_SIZE=4", "LAPACK_SIZE=4", "SCALAPACK_SIZE=4"]) args.extend(["USE_64TO32=y", "BLAS_SIZE=4", "SCALAPACK_SIZE=4"])
else: else:
args.extend(["BLAS_SIZE=8", "LAPACK_SIZE=8" "SCALAPACK_SIZE=8"]) args.extend(["BLAS_SIZE=8", "SCALAPACK_SIZE=8"])
if sys.platform == "darwin": if sys.platform == "darwin":
target = "MACX64" target = "MACX64"
@ -113,6 +118,7 @@ def install(self, spec, prefix):
install_tree("data", share_path) install_tree("data", share_path)
install_tree(join_path("basis", "libraries"), join_path(share_path, "libraries")) install_tree(join_path("basis", "libraries"), join_path(share_path, "libraries"))
install_tree(join_path("basis", "libraries.bse"), join_path(share_path, "libraries"))
install_tree(join_path("nwpw", "libraryps"), join_path(share_path, "libraryps")) install_tree(join_path("nwpw", "libraryps"), join_path(share_path, "libraryps"))
b_path = join_path(self.stage.source_path, "bin", target, "nwchem") b_path = join_path(self.stage.source_path, "bin", target, "nwchem")