diff --git a/easybuild/easyconfigs/a/acpype/acpype-2023.10.27-foss-2023a.eb b/easybuild/easyconfigs/a/acpype/acpype-2023.10.27-foss-2023a.eb new file mode 100644 index 00000000000..7dd9c441a7b --- /dev/null +++ b/easybuild/easyconfigs/a/acpype/acpype-2023.10.27-foss-2023a.eb @@ -0,0 +1,34 @@ +easyblock = 'PythonBundle' + +name = 'acpype' +version = '2023.10.27' + +homepage = 'https://github.com/alanwilter/acpype' +description = """A tool based in Python to use Antechamber to generate topologies for chemical compounds and +to interface with others python applications like CCPN and ARIA.""" + +toolchain = {'name': 'foss', 'version': '2023a'} + +builddependencies = [ + ('poetry', '1.7.1'), +] +dependencies = [ + ('Python', '3.11.3'), + ('OpenBabel', '3.1.1'), + ('AmberTools', '23.6'), +] + +exts_list = [ + (name, version, { + 'modulename': 'acpype', + 'checksums': ['2041ef01031015b6901aabce75cf39c17c6d7e1a034f8b0f4d168f0a6bd06a99'], + # We are bringing OpenBabel built by EasyBuild, so we don't want the wheel version + 'preinstallopts': 'sed -i "/openbabel-wheel/d" pyproject.toml && ', + }), +] + +sanity_check_commands = [ + 'acpype --help', +] + +moduleclass = 'chem'