# IT4Innovations # PH 2025 easyblock = 'PackedBinary' 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': '2021a'} # clone from github and create an archive # instalace akorat prekopiruje f2py binarky :D sources = [SOURCE_TAR_GZ] extract_sources = True dependencies = [ ('Python', '3.9.5'), ('mpi4py', '3.1.3'), ('PySCF', '2.8.0'), ] skipsteps = ['sanitycheck'] #modextrapaths = {'PYTHONPATH': 'mpi4pyscf'} modextrapaths = {'PYTHONPATH': ''} moduleclass = 'mpi'