# IT4Innovations
# LK 2025

easyblock = 'MakeCp'

name = 'CRYSTAL'
version = '23'
versionsuffix = '-OpenMPI-4.1.1-1.0.1-PdistribOMP'

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_PdistribOMP.tar',
    'utils23.tar',
    'documentation23.tar'
]
patches = ['CRYSTAL23-ifort_i64_omp.patch']
checksums = [
    '90d737792f530e4094b97f1caaa1eea944df882212211c5ebb38676e60af5df3',
    '949d8e7f7c62e92e1e7c82e82a42f0fcd346d4336f175d369e1c8161abf1d2dd',
    '4722ea50302a3908d95c4999ecb7ec466ceaeb7bd69688f81121b5752bc2a98c',
    '7dab15caee31988b3c551eaab57282b2fc1ab5f997784eeaa7656c04ed86f7e5'
]

#prebuildopts = 'tar -xf utils23.tar &&'
prebuildopts = "cd build && "
buildopts = "all"
parallel = 1

files_to_copy = [
    (['bin/Linux-ifort_i64_omp/*/*'], 'bin'),
    (['utils23/*'], 'utils23'),
    (['*.pdf'], 'documentation'),
]

sanity_check_paths = {
    'files': ['bin/crystalOMP', 'bin/properties', 'bin/PcrystalOMP', 'bin/Pproperties'],
    'dirs': [],
}

moduleclass = 'chem'