%global soversion 1

Name:           mopac

Version:        22.0.4

Release:        1%{?dist}

Summary:        A semiempirical quantum chemistry program

License:        LGPLv3+

URL:            http://openmopac.net

Source0:        https://github.com/openmopac/mopac/archive/v%{version}/%{name}-%{version}.tar.gz

BuildRequires:  flexiblas-devel

BuildRequires:  python3-devel

BuildRequires:  python3-numpy

BuildRequires:  gcc-gfortran

BuildRequires:  cmake

BuildRequires:  make

# Turn off rpath

Patch1:         mopac-22.0.1-rpath.patch

# For license file

Requires:       %{name}-libs%{?_isa} = %{version}-%{release}

%description

The modern open-source version of the Molecular Orbital PACkage

(MOPAC), a semiempirical quantum chemistry program based on Dewar and

Thiel's NDDO approximation.

%package libs

Summary:        MOPAC runtime libraries

%description libs

This package contains MOPAC's runtime libraries.

%package devel

Summary:        MOPAC development library

Requires:       %{name}-libs%{_isa} = %{version}-%{release}

%description devel

This package contains MOPAC's development library.

%prep

%setup -q

%patch1 -p1 -b .rpath

%build

%cmake -DENABLE_MKL=OFF -DCMAKE_INSTALL_RPATH_USE_LINK_PATH=OFF

%cmake_build

%install

%cmake_install

%check

# Turn off use of OpenMP parallel BLAS since CTest runs in parallel

export OMP_NUM_THREADS=1

%ctest

%files

%{_bindir}/mopac

%{_bindir}/mopac-makpol

%{_bindir}/mopac-param

%files libs

%license COPYING COPYING.lesser

%doc README.md AUTHORS.rst

%{_libdir}/libmopac.so.%{soversion}*

%files devel

%{_libdir}/libmopac.so

%changelog

* Thu Jul 28 2022 Susi Lehtola <jussilehtola@fedoraproject.org> - 22.0.4-1

- Update to 22.0.4.

* Thu Jul 21 2022 Fedora Release Engineering <releng@fedoraproject.org> - 22.0.3-2

- Rebuilt for https://fedoraproject.org/wiki/Fedora_37_Mass_Rebuild

* Sat Jun 25 2022 Susi Lehtola <jussilehtola@fedoraproject.org> - 22.0.3-1

- Update to 22.0.3.

* Tue Jun 21 2022 Susi Lehtola <jussilehtola@fedoraproject.org> - 22.0.2-1

- Update to 22.0.2.

* Thu Jun 09 2022 Susi Lehtola <jussilehtola@fedoraproject.org> - 22.0.1-2

- Fix build in mock.

* Tue May 17 2022 Susi Lehtola <jussilehtola@fedoraproject.org> - 22.0.1-1

- Update to 22.0.1.

* Mon May 02 2022 Susi Lehtola <jussilehtola@fedoraproject.org> - 22.0.0-1

- First release.