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new release 7.0.2 (#19297)

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Edoardo Aprà 2020-10-13 21:06:21 -07:00 committed by GitHub
parent 721efc62d1
commit c60cbab215
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1 changed files with 8 additions and 5 deletions
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13
var/spack/repos/builtin/packages/nwchem/package.py
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@ -11,11 +11,13 @@
class Nwchem(Package):
"""High-performance computational chemistry software"""
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"
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"
tags = ['ecp', 'ecp-apps']
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')
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',
@ -64,12 +66,12 @@ def install(self, spec, prefix):
scalapack = spec['scalapack'].libs
lapack = spec['lapack'].libs
blas = spec['blas'].libs
# see http://www.nwchem-sw.org/index.php/Compiling_NWChem
# see https://nwchemgit.github.io/Compiling-NWChem.html
args = []
args.extend([
'NWCHEM_TOP=%s' % self.stage.source_path,
# NWCHEM is picky about FC and CC. They should NOT be full path.
# see http://www.nwchem-sw.org/index.php/Special:AWCforum/sp/id7524
# see https://nwchemgit.github.io/Special_AWCforum/sp/id7524
'CC=%s' % os.path.basename(spack_cc),
'FC=%s' % os.path.basename(spack_fc),
'USE_MPI=y',
@ -79,7 +81,8 @@ def install(self, spec, prefix):
'LAPACK_LIB=%s' % lapack.ld_flags,
'SCALAPACK_LIB=%s' % scalapack.ld_flags,
'NWCHEM_MODULES=all python',
'NWCHEM_LONG_PATHS=Y' # by default NWCHEM_TOP is 64 char max
'NWCHEM_LONG_PATHS=Y', # by default NWCHEM_TOP is 64 char max
'USE_NOIO=Y' # skip I/O algorithms
])
if spec.version < Version('7.0.0'):
args.extend([