diff --git a/easybuild/easyconfigs/e/ESIpy/ESIpy-20240709-foss-2022a.eb b/easybuild/easyconfigs/e/ESIpy/ESIpy-20240709-foss-2022a.eb new file mode 100644 index 00000000000..8b8af45bccf --- /dev/null +++ b/easybuild/easyconfigs/e/ESIpy/ESIpy-20240709-foss-2022a.eb @@ -0,0 +1,40 @@ +easyblock = 'Tarball' + +name = 'ESIpy' +version = '20240709' +_commit = '206f863' + +homepage = 'https://github.com/jgrebol/ESIpy' +description = """Program aimed at the calculation of population analysis and aromaticity +indicators from different Hilbert space partitions.""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +sources = [ + { + 'source_urls': ['https://github.com/jgrebol/ESIpy/archive'], + 'download_filename': '%s.tar.gz' % _commit, + 'filename': SOURCE_TAR_GZ, + }, +] +checksums = ['7f963f47558b26f545c8963b2191a78b5b2522347d78ee96f0462dccaa0b4f86'] + +dependencies = [ + ('Python', '3.10.4'), + ('PySCF', '2.1.1'), +] + +sanity_check_paths = { + 'files': ['esi.py'], + 'dirs': ['utils', 'examples'], +} + +sanity_check_commands = [ + "python -c 'import esi'", +] + +modextrapaths = { + 'PYTHONPATH': '', +} + +moduleclass = 'chem'