Name:           python-optking
Version:        0.3.0
Release:        2%{?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
BuildRequires:  python3-pytest
BuildRequires:  python3-pint
# Disabled for the bootstrap phase: the tests need psi4 but psi4 is
# too old to allow the tests to pass, while updating the psi4 package
# needs python-optking.
#BuildRequires:  psi4

%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}
# Requirements copypasted from setup.py
Requires:       python3-numpy >= 1.20
Requires:       python3-qcelemental >= 0.20.0
Requires:       python3-qcengine >= 0.20.0
Requires:       python3-msgpack >= 1.0

%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

%generate_buildrequires
%pyproject_buildrequires -t

%build
%pyproject_wheel

%install
%pyproject_install

%check
# The tests will be enabled once psi4 has been updated with optking
#pytest optking

%files -n python3-optking
%license LICENSE
%doc README.rst
%{python3_sitelib}/optking
%{python3_sitelib}/OptKing*.dist-info

%changelog
* 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.