## START: Set by rpmautospec
## (rpmautospec version 0.7.3)
## RPMAUTOSPEC: autorelease, autochangelog
%define autorelease(e:s:pb:n) %{?-p:0.}%{lua:
    release_number = 6;
    base_release_number = tonumber(rpm.expand("%{?-b*}%{!?-b:1}"));
    print(release_number + base_release_number - 1);
}%{?-e:.%{-e*}}%{?-s:.%{-s*}}%{!?-n:%{?dist}}
## END: Set by rpmautospec

# There's a dependency loop with psi4 which needs to be broken for new Python bootstrap
%bcond tests 1

Name:           python-qcengine
Version:        0.30.0
Release:        %autorelease
Summary:        A compute wrapper for Quantum Chemistry

License:        BSD-3-Clause
URL:            https://github.com/MolSSI/QCEngine
Source:         %{pypi_source qcengine}
Patch0:         https://github.com/MolSSI/QCEngine/pull/451.patch

# The base package is arched because it has a test dependency that is not
# available on all architectures, but there is no compiled code, and all binary
# packages are noarch.
%global debug_package %{nil}

BuildRequires:  python3-devel
# for testing
BuildRequires:  python3-pytest
# https://kojipkgs.fedoraproject.org//work/tasks/9840/108019840/build.log
BuildRequires:  python3-msgpack

%if %{with tests}
# For running the tests
#BuildRequires:  xtb # requires xtb-python which is not available in Fedora and whose development appears to be ceased
BuildRequires:  psi4
%ifnarch s390x
# mrchem is ExcludeArch: s390x; see RHBZ#2035671
BuildRequires:  mrchem
%endif
#BuildRequires: python3-dftd4 # Package still in review https://bugzilla.redhat.com/show_bug.cgi?id=2310392
%endif

%global _description %{expand:
Quantum chemistry program executor and IO standardizer (QCSchema) for quantum
chemistry.}

%description
%{_description}

%package -n     python3-qcengine
Summary:        %{summary}
BuildArch:      noarch

%description -n python3-qcengine
%{_description}

%prep
%setup -n qcengine-%{version}
%patch 0 -p1 -b .psi4

%generate_buildrequires
%pyproject_buildrequires

%build
%pyproject_wheel

%install
%pyproject_install

%pyproject_save_files qcengine

%check
%pyproject_check_import -e *.tests.*
%if %{with tests}
%pytest
%endif

%files -n python3-qcengine -f %{pyproject_files}
%license LICENSE
%doc README.md
%{_bindir}/qcengine

%changelog
## START: Generated by rpmautospec
* Sat Nov 23 2024 Benjamin A. Beasley <code@musicinmybrain.net> - 0.30.0-6
- Make the base package arched
- Deal with mrchem being unavailable on s390x, which was causing FTBFS on
  builders that happened to be s390x, while still ensuring that the tests
  that require mrchem can run on one or more architectures in each build

* Tue Oct 22 2024 Karolina Surma <ksurma@redhat.com> - 0.30.0-5
- Introduce a tests bcond to break the circular dependency with psi4

* Sat Sep 07 2024 Susi Lehtola <jussilehtola@fedoraproject.org> - 0.30.0-4
- Enable psi4 and mrchem tests in the build

* Sat Sep 07 2024 Susi Lehtola <jussilehtola@fedoraproject.org> - 0.30.0-3
- Fix psi4 backend (BZ#2309462)

* Fri Jul 19 2024 Fedora Release Engineering <releng@fedoraproject.org> - 0.30.0-2
- Rebuilt for https://fedoraproject.org/wiki/Fedora_41_Mass_Rebuild

* Thu Jul 04 2024 Packit <hello@packit.dev> - 0.30.0-1
- Update to 0.30.0 upstream release
- Resolves: rhbz#2256371

* Sat Jun 29 2024 Python Maint <python-maint@redhat.com> - 0.29.0-5
- Rebuilt for Python 3.13

* Thu Jun 27 2024 topazus <topazus@outlook.com> - 0.29.0-4
- rebuild for python 3.13

* Fri Jan 26 2024 Fedora Release Engineering <releng@fedoraproject.org> - 0.29.0-3
- Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild

* Mon Jan 22 2024 Fedora Release Engineering <releng@fedoraproject.org> - 0.29.0-2
- Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild

* Mon Jan 01 2024 Packit <hello@packit.dev> - 0.29.0-1
- [packit] 0.29.0 upstream release

* Mon Jan 01 2024 topazus <topazus@outlook.com> - 0.28.1-2
- fix packit file

* Tue Oct 24 2023 topazus <topazus@outlook.com> - 0.28.1-1
- update to 0.28.1

* Fri Aug 11 2023 topazus <topazus@outlook.com> - 0.27.0-1
- bump to 0.27.0

* Fri Jul 21 2023 Fedora Release Engineering <releng@fedoraproject.org> - 0.26.0-2
- Rebuilt for https://fedoraproject.org/wiki/Fedora_39_Mass_Rebuild

* Fri Apr 14 2023 topazus <topazus@outlook.com> - 0.26.0-1
- Initial import (rhbz#2186489)
## END: Generated by rpmautospec