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

easyblock = 'PythonBundle'

name = 'qcengine'
version = '0.26.0'

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

exts_list = [
    ('qcelemental', '0.25.1', {
        'checksums': ['e3e0e53fe047d14756718441040a5d737135f0bdb33efb1d63a1935b95821a74'],
    }),
    ('py-cpuinfo', '9.0.0', {
        'checksums': ['3cdbbf3fac90dc6f118bfd64384f309edeadd902d7c8fb17f02ffa1fc3f49690'],
        'modulename': 'cpuinfo',
    }),
    (name, version, {
        'patches': ['qcengine-0.26.0-psi4.patch'],
        'checksums': [
            ('8c10377b11ffab311a2997ae9af80a0f4b4a9c3a6d65d96fd4aca4c941ecf018'),   # qcengine-0.26.0.tar.gz
            ('ffb51c474eae27777c43ddef264234c1dec4ad7a455cc8ba5051fecbda772f3f'),   # qcengine-0.26.0-psi4.patch
        ],



    }),
]

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

moduleclass = 'tools'
