ASAP3-3.13.3-foss-2023a.eb

easyblock = "PythonPackage"

name = 'ASAP3'
version = '3.13.3'

homepage = 'https://wiki.fysik.dtu.dk/asap/'
description = """ASAP is a calculator for doing large-scale classical molecular
dynamics within the Campos Atomic Simulation Environment (ASE)."""

toolchain = {'name': 'foss', 'version': '2023a'}
toolchainopts = {'pic': True, 'usempi': True, 'openmp': False}

sources = [SOURCELOWER_TAR_GZ]
checksums = ['78aa4c9ee11315b6e7f8cd9b1fda6ab9a240cc4f4ff418972ea079612e26d369']

builddependencies = [
    ('pkgconf', '1.9.5'),
]

dependencies = [
    ('Python', '3.11.3'),
    ('SciPy-bundle', '2023.07'),
    ('ASE', '3.22.1'),
    ('kim-api', '2.3.0'),
]

use_pip = True
download_dep_fail = True
sanity_pip_check = True

sanity_check_paths = {
    'files': [],
    'dirs': ['lib/python%(pyshortver)s/site-packages/%(namelower)s']
}

moduleclass = 'phys'