# J. Sassmannshausen (Imperial College London/UK)
# Patch: Alexander Grund (TU Dresden/DE)

easyblock = 'PythonBundle'

name = 'qcengine'
version = '0.24.1'

homepage = 'https://github.com/MolSSI/QCEngine'
description = """Quantum chemistry program executor and IO standardizer (QCSchema) 
for quantum chemistry."""
toolchain = {'name': 'foss', 'version': '2021b'}

builddependencies = [
    ('pytest', '7.1.3'),
]

dependencies = [
    ('Python', '3.9.6'),
    ('pydantic', '1.10.2'),
    ('SciPy-bundle', '2021.10'),
    ('Pint', '0.19.2'),
    ('simple-dftd3', '0.7.0'),
    ('PyYAML', '5.4.1'),
]

use_pip = True
sanity_pip_check = True

exts_list = [
    ('qcelemental', '0.25.0', {
        'checksums': ['bf5caeeb2044b6056c85e92effc61a21a5ebb1580ccdc165580bb248f8588324'],
    }),
    ('py-cpuinfo', '9.0.0', {
        'checksums': ['3cdbbf3fac90dc6f118bfd64384f309edeadd902d7c8fb17f02ffa1fc3f49690'],
        'modulename': 'cpuinfo',
    }),
    (name, version, {
        'patches': ['qcengine-0.24.1-psi4.patch'],
        'checksums': [
            ('2943866c641dd5f7d73644225bcc9e53155a9423807ddf2706ff679e4f608955'),   # qcengine-0.24.1.tar.gz
            ('367dc890eef669be1bdbf39b1ab75ad085fe08db24e1eefc95be2069ed4c4662'),   # qcengine-0.24.1-psi4.patch
        ],
    }),
]

sanity_check_commands = ['pytest --pyargs qcengine &> /dev/null']

moduleclass = 'tools'
