# 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'