# IT4Innovations
# PH 2025

easyblock = 'PythonPackage'

name = 'mpi4pyscf'
version = '0.3.1'
versionsuffix = "-PySCF-2.8.0"

homepage = 'https://github.com/pyscf/mpi4pyscf'
description = """mpi4pyscf is a plugin for PySCF which enables MPI (Message Passing Interface) parallelism."""

toolchain = {'name': 'foss', 'version': '2023b'}

# clone from github and create an archive
sources = [SOURCE_TAR_GZ]
checksums = ['5aed366b154faf9145b395d115f26c2c6fc3048fdbfddc479abbd2250f99c454']

dependencies = [
    ('Python', '3.11.5'),
    ('mpi4py',  '3.1.5'),
    ('PySCF', '2.8.0'),
]

sanity_pip_check = False
sanity_check_commands = [
    "python3 -c 'from mpi4pyscf import scf'"
]

modextrapaths = {'PYTHONPATH': ''}

moduleclass = 'mpi'