diff options
| -rw-r--r-- | var/spack/repos/builtin/packages/nwchem/package.py | 12 |
1 files changed, 9 insertions, 3 deletions
diff --git a/var/spack/repos/builtin/packages/nwchem/package.py b/var/spack/repos/builtin/packages/nwchem/package.py index a882d2f363..549010c69f 100644 --- a/var/spack/repos/builtin/packages/nwchem/package.py +++ b/var/spack/repos/builtin/packages/nwchem/package.py @@ -13,11 +13,16 @@ class Nwchem(Package): """High-performance computational chemistry software""" 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"] 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( "7.0.2", sha256="9bf913b811b97c8ed51bc5a02bf1c8e18456d0719c0a82b2e71223a596d945a7", 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", @@ -81,9 +86,9 @@ class Nwchem(Package): use_32_bit_lin_alg = True 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: - args.extend(["BLAS_SIZE=8", "LAPACK_SIZE=8" "SCALAPACK_SIZE=8"]) + args.extend(["BLAS_SIZE=8", "SCALAPACK_SIZE=8"]) if sys.platform == "darwin": target = "MACX64" @@ -113,6 +118,7 @@ class Nwchem(Package): install_tree("data", share_path) 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")) b_path = join_path(self.stage.source_path, "bin", target, "nwchem") |