diff options
Diffstat (limited to 'var/spack/repos/builtin/packages/nwchem/package.py')
| -rw-r--r-- | var/spack/repos/builtin/packages/nwchem/package.py | 47 |
1 files changed, 17 insertions, 30 deletions
diff --git a/var/spack/repos/builtin/packages/nwchem/package.py b/var/spack/repos/builtin/packages/nwchem/package.py index 10262be6a8..908740ba4d 100644 --- a/var/spack/repos/builtin/packages/nwchem/package.py +++ b/var/spack/repos/builtin/packages/nwchem/package.py @@ -1,27 +1,8 @@ -############################################################################## -# Copyright (c) 2013-2017, Lawrence Livermore National Security, LLC. -# Produced at the Lawrence Livermore National Laboratory. +# Copyright 2013-2018 Lawrence Livermore National Security, LLC and other +# Spack Project Developers. See the top-level COPYRIGHT file for details. # -# This file is part of Spack. -# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. -# LLNL-CODE-647188 -# -# For details, see https://github.com/spack/spack -# Please also see the NOTICE and LICENSE files for our notice and the LGPL. -# -# This program is free software; you can redistribute it and/or modify -# it under the terms of the GNU Lesser General Public License (as -# published by the Free Software Foundation) version 2.1, February 1999. -# -# This program is distributed in the hope that it will be useful, but -# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and -# conditions of the GNU Lesser General Public License for more details. -# -# You should have received a copy of the GNU Lesser General Public -# License along with this program; if not, write to the Free Software -# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -############################################################################## +# SPDX-License-Identifier: (Apache-2.0 OR MIT) + from spack import * import sys import os @@ -33,6 +14,12 @@ class Nwchem(Package): homepage = "http://www.nwchem-sw.org" url = "http://www.nwchem-sw.org/images/Nwchem-6.6.revision27746-src.2015-10-20.tar.gz" + tags = ['ecp', 'ecp-apps'] + + version('6.8.1', '6eccddc6db11886aa6f152626efc600c', + url='https://github.com/nwchemgit/nwchem/releases/download/6.8.1-release/nwchem-6.8.1-release.revision-v6.8-133-ge032219-srconly.2018-06-14.tar.bz2') + version('6.8', '50b18116319f4c15d1cb7eaa1b433006', + url='https://github.com/nwchemgit/nwchem/archive/v6.8-release.tar.gz') version('6.6', 'c581001c004ea5e5dfacb783385825e3', url='http://www.nwchem-sw.org/images/Nwchem-6.6.revision27746-src.2015-10-20.tar.gz') @@ -41,7 +28,7 @@ class Nwchem(Package): depends_on('mpi') depends_on('scalapack') - depends_on('python@2.7:2.8', type=('build', 'run')) + depends_on('python@2.7:2.8', type=('build', 'link', 'run')) # first hash is sha256 of the patch (required for URL patches), # second is sha256 for the archive. @@ -70,9 +57,9 @@ class Nwchem(Package): ] } # Iterate over patches - for condition, urls in urls_for_patches.items(): - for url, sha256, archive_sha256 in urls: - patch(url, when=condition, level=0, sha256=sha256, archive_sha256=archive_sha256) + for __condition, __urls in urls_for_patches.items(): + for __url, __sha256, __archive_sha256 in __urls: + patch(__url, when=__condition, level=0, sha256=__sha256, archive_sha256=__archive_sha256) def install(self, spec, prefix): scalapack = spec['scalapack'].libs @@ -103,9 +90,9 @@ class Nwchem(Package): # TODO: query if blas/lapack/scalapack uses 64bit Ints # A flag to distinguish between 32bit and 64bit integers in linear # algebra (Blas, Lapack, Scalapack) - use32bitLinAlg = True + use_32_bit_lin_alg = True - if use32bitLinAlg: + if use_32_bit_lin_alg: args.extend([ 'USE_64TO32=y', 'BLAS_SIZE=4', @@ -131,7 +118,7 @@ class Nwchem(Package): with working_dir('src'): make('nwchem_config', *args) - if use32bitLinAlg: + if use_32_bit_lin_alg: make('64_to_32', *args) make(*args) |