# IT4Innovations
# LK 2025

easyblock = 'MakeCp'

name = 'CRYSTAL'
version = '23'
versionsuffix = '-OpenMPI-4.1.1-1.0.1-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."""

toolchain = {'name': 'intel-compilers', 'version': '2021.4.0'}
toolchainopts = {'optarch': 'march=core-avx2'}

dependencies = [
    ('OpenMPI', '4.1.1'),
    ('imkl', '2021.4.0', '', True),
]

sources = [
    'crystal23_v1_0_1_Linux-ifort21.4_Pdistrib.tar',
    'utils23.tar',
    'documentation23.tar'
]
patches = ['CRYSTAL23-ifort_i64.patch']
checksums = [
    '130ecac55434d476b9e24dc39b2cdf317bdd45d00631f616d95923ef82f86ac8',
    '949d8e7f7c62e92e1e7c82e82a42f0fcd346d4336f175d369e1c8161abf1d2dd',
    '4722ea50302a3908d95c4999ecb7ec466ceaeb7bd69688f81121b5752bc2a98c',
    '48145e3ee5fd1826fb2ccea686b00fe168a7956e62e41809dfbc335f98439e6b'
]

prebuildopts = "cd build && "
buildopts = "all"
parallel = 1

files_to_copy = [
    (['bin/Linux-ifort_i64/*/*'], 'bin'),
    (['utils23/*'], 'utils23'),
    (['*.pdf'], 'documentation'),
]

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

moduleclass = 'chem'