easyconfigs-it4i/p/PCMSolver/PCMSolver-20160205-intel-2021b-Python-3.9.6.eb
2024-07-25 10:27:17 +02:00

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# IT4Innovations
# BS 2024
easyblock = 'CMakeMake'
name = 'PCMSolver'
version = '20160205'
versionsuffix = '-Python-%(pyver)s'
homepage = 'https://pcmsolver.readthedocs.org'
description = """An API for the Polarizable Continuum Model."""
toolchain = {'name': 'intel', 'version': '2021b'}
toolchainopts = {'cstd': 'c99'}
source_urls = ['https://github.com/PCMSolver/pcmsolver/archive/']
sources = ['2473699d6c5db36525160e.tar.gz']
checksums = ['52219902e1cdc7a8f3725f7b72938c7722ecdaf5bfb3ca6fff7917979335eee2']
dependencies = [
('Python', '3.9.6'),
('zlib', '1.2.11'),
('Boost', '1.72.0', versionsuffix),
]
builddependencies = [
('CMake', '3.21.1'),
('Eigen', '3.3.9'),
]
configopts = "-DEIGEN3_ROOT=$EBROOTEIGEN "
configopts += '-DCMAKE_CXX_FLAGS="$LIBLAPACK_MT -DEIGEN_USE_MKL_ALL"'
separate_build_dir = True
runtest = 'test'
postinstallcmds = ["chmod +x %(installdir)s/bin/pcmsolver.py"]
sanity_check_paths = {
'files': ['bin/pcmsolver.py', 'lib/libpcm.a', 'lib/libpcm.%s' % SHLIB_EXT],
'dirs': ['include']
}
moduleclass = 'chem'