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new file: b/BAGEL/BAGEL-1.2.2-foss-2019a-mkl.eb

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modified:   b/BAGEL/BAGEL-1.2.2-foss-2019a.eb
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Lukáš Krupčík 2020-02-20 12:40:44 +01:00
parent 54bb3f6f63
commit 2c4928369a
2 changed files with 38 additions and 2 deletions
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37
b/BAGEL/BAGEL-1.2.2-foss-2019a-mkl.eb Normal file
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@ -0,0 +1,37 @@
# IT4Innovations 2020
easyblock = 'ConfigureMake'
name = 'BAGEL'
version = '1.2.2'
versionsuffix = '-mkl'
homepage = "http://www.nubakery.org"
description = """BAGEL (Brilliantly Advanced General Electronic-structure Library)
is a parallel electronic-structure program."""
toolchain = {'name': 'foss', 'version': '2019a'}
source_urls = ['https://github.com/nubakery/bagel/archive/']
sources = ['v%(version)s.tar.gz']
builddependencies = [
('Autotools', '20150215', '', True),
]
dependencies = [
('Boost', '1.68.0'),
('libxc', '3.0.0', '', True),
('mkl', '2019.5.281', '', True),
]
preconfigopts = './autogen.sh && '
preconfigopts += 'CXXFLAGS="$CXXFLAGS -DNDEBUG" '
configopts = ' --with-boost=$BOOST_ROOT --with-mpi=openmpi --enable-mkl --with-libxc '
sanity_check_paths = {
'files': ['bin/BAGEL', 'lib/libbagel.%s' % SHLIB_EXT],
'dirs': []
}
moduleclass = 'phys'

3
b/BAGEL/BAGEL-1.2.2-foss-2019a.eb
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@ -21,12 +21,11 @@ builddependencies = [
dependencies = [
('Boost', '1.68.0'),
('libxc', '3.0.0', '', True),
('mkl', '2019.5.281', '', True),
]
preconfigopts = './autogen.sh && '
preconfigopts += 'CXXFLAGS="$CXXFLAGS -DNDEBUG" '
configopts = ' --with-boost=$BOOST_ROOT --with-mpi=intel --enable-mkl --with-libxc '
configopts = ' --with-boost=$BOOST_ROOT --with-mpi=openmpi --with-libxc '
sanity_check_paths = {
'files': ['bin/BAGEL', 'lib/libbagel.%s' % SHLIB_EXT],