# IT4Innovations 2018

easyblock = 'CMakeMake'

name = 'ChronusQ'
version = '20180802'

homepage = 'https://github.com/liresearchgroup/chronusq_public'
description = """ChronusQ is a high-performance computational chemistry software package
  with a strong emphasis on explicitly time-dependent and post-SCF quantum mechanical methods."""

toolchain = {'name': 'intel', 'version': '2017c'}
toolchainopts = {'usempi': True}

source_urls = ['https://github.com/liresearchgroup/chronusq_public/archive/']
sources = ['chronusq_public.tar.gz']

dependencies = [
    ('HDF5', '1.10.1', '-serial', ('GCC', '6.3.0-2.27')),
    ('Boost', '1.68.0', '-serial'),
    ('Eigen', '3.3.7', '', True),
    ('Szip', '2.1.1', '', ('GCC', '6.3.0-2.27')),
]

builddependencies = [
    ('CMake', '3.13.1', '', True),
]

separate_build_dir = True

maxparallel = 1

configopts = "-DEIGEN3_ROOT=$EBROOTEIGEN "
configopts += "-DBOOST_ROOT=$EBROOTBOOST "
configopts += "-DBOOST_ROOT=$EBROOTHDF5 "
configopts += "-DCQ_ENABLE_MPI=ON "

install_cmd = "cp -a src/ %(installdir)s/src"

sanity_check_paths = {
    'files': [],
    'dirs': ['include', 'src', 'tests']
}

moduleclass = 'chem'
