# This package has a dependency loop with psi4 which has to be broken to bootstrap new Python in Fedora %bcond tests 1 Name: python-optking Version: 0.3.0 Release: 4%{?dist} Summary: A Python version of the PSI4 geometry optimization program by R.A. King License: BSD-3-Clause URL: https://github.com/psi-rking/optking Source0: https://github.com/psi-rking/optking/archive/%{version}/%{name}-%{version}.tar.gz BuildArch: noarch BuildRequires: python3-devel %if %{with tests} BuildRequires: python3-pytest BuildRequires: python3-pint BuildRequires: psi4 %endif %description optking (also known as pyoptking) is a rewrite of the c++ optking module in psi4. This rewrite was undertaken to enable future development and for use with recent interoperability efforts (e.g. MolSSI QCArchive and QCDB). optking is focused on optimization of molecular geometries: finding minima, transition states, and reaction paths. Current work is focused especially on expanding the reaction path methods. %package -n python3-optking Summary: %{summary} %{?python_provide:%python_provide python3-optking} %description -n python3-optking optking (also known as pyoptking) is a rewrite of the c++ optking module in psi4. This rewrite was undertaken to enable future development and for use with recent interoperability efforts (e.g. MolSSI QCArchive and QCDB). optking is focused on optimization of molecular geometries: finding minima, transition states, and reaction paths. Current work is focused especially on expanding the reaction path methods. %prep %setup -q -n optking-%{version} # Remove bundled egg-info rm -rf optking.*-info # Remove test that requires internet access to pubchem \rm optking/tests/test_frozen_internals.py %generate_buildrequires %pyproject_buildrequires -t %build %pyproject_wheel %install %pyproject_install %pyproject_save_files optking -l %check %pyproject_check_import -e *.tests.* %if %{with tests} %pytest -m "not long" optking %endif %files -n python3-optking -f %{pyproject_files} %doc README.rst %changelog * Wed Sep 04 2024 Susi Lehtola <jussilehtola@fedoraproject.org> - 0.3.0-4 - Turn on tests. * Mon Sep 02 2024 Susi Lehtola <jussilehtola@fedoraproject.org> - 0.3.0-3 - Removed explicit requires. * Mon Sep 02 2024 Susi Lehtola <jussilehtola@fedoraproject.org> - 0.3.0-2 - Review fixes. * Wed Aug 28 2024 Susi Lehtola <jussilehtola@fedoraproject.org> - 0.3.0-1 - First release.