# IT4Innovations 2022
# JK

easyblock = 'PythonPackage'

name = 'sqsgenerator'
version = '0.2'
versionsuffix = '-Python-3.8.6'

homepage = 'https://github.com/dnoeger/sqsgenerator'
description = """This package is a Special Quasirandom Structure generator written in Python3/Cython.
Please note that the programm currently only works with Python 3."""

toolchain = {'name': 'foss', 'version': '2020b'}
toolchainopts = {'pic': True, 'usempi': True}

source_urls = ['https://github.com/dgehringer/sqsgenerator/archive/refs/tags/']
sources = ['v%(version)s.tar.gz']
checksums = ['983e20a97203b37dc4d21850e1a9693023cb1516bf543f645cbbac198a84f23c']

builddependencies = [
    ('CMake', '3.18.4'),
]

dependencies = [
    ('Python', '3.8.6'),
    ('GMP', '6.2.0'),
    ('Boost', '1.77.0', '-Python-3.8.6', ('GCC', '10.2.0')),
    ('SciPy-bundle', '2020.11'),
    ('pymatgen', '2022.0.12'),
]

use_pip = True
preinstallopts = 'pip install --prefix=%(installdir)s  --no-deps --no-build-isolation  -r docs/requirements.txt && '
preinstallopts += 'SQS_BOOST_ROOT=$EBROOTBOOST '
preinstallopts += 'SQS_USE_MPI=ON '

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

moduleclass = 'lang'
