# 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': 'foss', 'version': '2017a'}
toolchainopts = {'usempi': True}

source_urls = ['https://github.com/liresearchgroup/chronusq_public/archive/']
sources = ['d32ed9493bc53da4e6e5122105c221d5f4dc8b93.zip']

dependencies = [
    ('HDF5', '1.10.1'),
    ('Boost', '1.66.0', '-Py-2.7'),
    ('Eigen', '3.3.3', '', True),
    ('mkl', '2017.4.239', '', True),
]

builddependencies = [
    ('CMake', '3.9.0', '', True),
]

maxparallel = 1

prebuildopts = 'bin/buildlibint 28 && '

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

sanity_check_paths = {
    'files': [],
    'dirs': ['bin']
}

moduleclass = 'chem'