# IT4Innovations
# LK 2024

easyblock = 'PythonPackage'

name = 'sqsgenerator'
version = '0.3'
versionsuffix = '-Python-3.11.5'

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': '2023b'}
toolchainopts = {'pic': True, 'usempi': True}

source_urls = ['https://github.com/dgehringer/sqsgenerator/archive/refs/tags/']
sources = ['v%(version)s.tar.gz']
checksums = ['6bd8299e50860d47cdec99809e006b5caa5c4c9774fe189b85374ebd2bbf88ba']

builddependencies = [
    ('CMake', '3.27.6'),
]

dependencies = [
    ('Python', '3.11.5'),
    ('GMP', '6.3.0'),
    ('Boost', '1.83.0'),
    ('SciPy-bundle', '2023.11'),
#    ('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'