# IT4Innovations
# LK 2023

easyblock = 'CMakeMake'

name = 'CheMPS2'
version = '1.8.12'

homepage = 'https://github.com/SebWouters/CheMPS2'
description = """CheMPS2 is a scientific library which contains a spin-adapted implementation of the
density matrix renormalization group (DMRG) for ab initio quantum chemistry."""

toolchain = {'name': 'foss', 'version': '2022b'}

source_urls = ['https://github.com/SebWouters/CheMPS2/archive/']
sources = ['v%(version)s.tar.gz']
checksums = ['eef1b92d74ac07fde58c043f64e8cac02b5400c209c44dcbb51641f86e0c7c83']

builddependencies = [('CMake', '3.24.3')]

dependencies = [
    ('HDF5', '1.14.0')
]

pretestopts = 'export OMP_NUM_THREADS=1 && '
runtest = 'test'

sanity_check_paths = {
    'files': ['bin/chemps2', 'lib64/libchemps2.%s' % SHLIB_EXT, 'lib64/libchemps2.a'],
    'dirs': ['include/chemps2']
}

moduleclass = 'chem'