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NWChem 7.0.0 (#17779)

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* NWChem 7.0.0

* add python2 for 6.8.1. removed 6.8 https://github.com/spack/spack/pull/17779#discussion_r462700413

* nwchem 6.8.1 breaks with gcc 10 and later

* restored extra python bits for version 6.8.1. add env. definition of basis libraries

* changes for flake8

* url fixed

* prevent 6.8.1 being compiled with gcc 10
This commit is contained in:
Edoardo Aprà 2020-07-31 08:45:27 -07:00 committed by GitHub
parent edba70557d
commit 154870da0b
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1 changed files with 22 additions and 11 deletions
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33
var/spack/repos/builtin/packages/nwchem/package.py
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@ -11,22 +11,23 @@
class Nwchem(Package):
"""High-performance computational chemistry software"""
homepage = "http://www.nwchem-sw.org"
url = "http://www.nwchem-sw.org/images/Nwchem-6.6.revision27746-src.2015-10-20.tar.gz"
homepage = "http://nwchemgit.github.io"
url = "https://github.com/nwchemgit/nwchem/releases/download/v7.0.0-release/nwchem-7.0.0-release.revision-2c9a1c7c-srconly.2020-02-26.tar.bz2"
tags = ['ecp', 'ecp-apps']
version('7.0.0', sha256='e3c6510627345be596f4079047e5e7b59e6c20599798ecfe122e3527f8ad6eb0',
url='https://github.com/nwchemgit/nwchem/releases/download/v7.0.0-release/nwchem-7.0.0-release.revision-2c9a1c7c-srconly.2020-02-26.tar.bz2')
version('6.8.1', sha256='fd20f9ca1b410270a815e77e052ec23552f828526cd252709f798f589b2a6431',
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', sha256='8401d9f4cce2f653a38639df61260b06be580ff0e1b8d77ed3262da159b372a6',
url='https://github.com/nwchemgit/nwchem/archive/v6.8-release.tar.gz')
depends_on('blas')
depends_on('lapack')
depends_on('mpi')
depends_on('scalapack')
depends_on('python@2.7:2.8', type=('build', 'link', 'run'))
depends_on('python@3:', when='@7:', type=('build', 'link', 'run'))
depends_on('python@2.7:2.8', when='@:6', type=('build', 'link', 'run'))
conflicts('%gcc@10:', when='@:6', msg='NWChem versions prior to 7.0.0 do not build with GCC 10')
# first hash is sha256 of the patch (required for URL patches),
# second is sha256 for the archive.
@ -72,18 +73,20 @@ def install(self, spec, prefix):
'CC=%s' % os.path.basename(spack_cc),
'FC=%s' % os.path.basename(spack_fc),
'USE_MPI=y',
'MPI_LOC=%s' % spec['mpi'].prefix,
'USE_PYTHONCONFIG=y',
'PYTHONVERSION=%s' % spec['python'].version.up_to(2),
'PYTHONHOME=%s' % spec['python'].home,
'BLASOPT=%s' % ((lapack + blas).ld_flags),
'BLAS_LIB=%s' % blas.ld_flags,
'LAPACK_LIB=%s' % lapack.ld_flags,
'USE_SCALAPACK=y',
'SCALAPACK=%s' % scalapack.ld_flags,
'SCALAPACK_LIB=%s' % scalapack.ld_flags,
'NWCHEM_MODULES=all python',
'NWCHEM_LONG_PATHS=Y' # by default NWCHEM_TOP is 64 char max
])
if spec.version < Version('7.0.0'):
args.extend([
'PYTHONVERSION=%s' % spec['python'].version.up_to(2),
'PYTHONHOME=%s' % spec['python'].home,
'USE_PYTHONCONFIG=Y',
])
# TODO: query if blas/lapack/scalapack uses 64bit Ints
# A flag to distinguish between 32bit and 64bit integers in linear
@ -155,3 +158,11 @@ def install(self, spec, prefix):
with open(".nwchemrc", 'w') as f:
f.write(nwchemrc)
install(".nwchemrc", share_path)
def setup_run_environment(self, env):
env.set('NWCHEM_BASIS_LIBRARY', join_path(
self.prefix,
'share/nwchem/libraries/'))
env.set('NWCHEM_NWPW_LIBRARY', join_path(
self.prefix,
'share/nwchem/libraryps/'))