# IT4Innovations
# LK 2025

easyblock = 'MakeCp'

name = 'CRYSTAL'
version = '17'
versionsuffix = '-1.0.2-Pdistrib'

homepage = 'http://www.crystal.unito.it'
description = """The CRYSTAL package performs ab initio calculations of the ground state energy, energy
gradient, electronic wave function and properties of periodic systems. Hartree-Fock or Kohn-
Sham Hamiltonians (that adopt an Exchange-Correlation potential following the postulates of
Density-Functional Theory) can be used."""

<<<<<<< HEAD:c/CRYSTAL/CRYSTAL-17-intel-2017d-1.0.2-Pdistrib.eb
toolchain = {'name': 'intel', 'version': '2017d'}
toolchainopts = {'usempi': True}

sources = ['crystal17_v1_0_2_Linux-ifort17_emt64_Pdistrib.tar']

patches = ['CRYSTAL17-mpibin-ifort17_emt64.patch']
=======
toolchain = {'name': 'intel', 'version': '2020a'}
toolchainopts = {'usempi': True, 'optarch': 'march=core-avx2'}

sources = ['crystal17_v1_0_2_Linux-ifort17_emt64_MPPdistrib.tar']

#crystal17_v1_0_2_Linux-ifort17_emt64_Pdistrib.tar']

patches = ['/apps/easybuild/easyconfigs-it4i/c/CRYSTAL/CRYSTAL17-mpibin.patch']
>>>>>>> ca1d635cb46b31ed4b42994dc4e5ef659336d2a4:c/CRYSTAL/CRYSTAL-17-intel-2020a-1.0.2.eb

checksums = [
    'a1bf09c0919f13f20f089f5cd5ede302c3e7ad4077d1d078501594e172b96c62',
    '986d4fc46a5e8084e732d88f4ef7c065c59ccfa0cb41e6cad612fb3492b00614',
]

prebuildopts = "cd build && "
buildopts = 'all'

parallel = 1

files_to_copy = [(['bin/Linux-ifort17_XE_emt64/*/*'], 'bin')]

sanity_check_paths = {
    'files': ['bin/crystal', 'bin/properties', 'bin/Pcrystal', 'bin/Pproperties'],
    'dirs': [],
}

moduleclass = 'chem'
