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d343ae6 |
%if 0%{?fedora} >= 33 || 0%{?rhel} >= 9
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d343ae6 |
%global blaslib flexiblas
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d343ae6 |
%global cmake_blas_flags -DBLAS_TYPE=FLEXIBLAS -DLAPACK_TYPE=FLEXIBLAS
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d343ae6 |
%else
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d343ae6 |
%global blaslib openblas
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d343ae6 |
%global blasvar o
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d343ae6 |
%global cmake_blas_flags -DBLAS_LIBRARIES=%{_libdir}/lib%{blaslib}%{blasvar}.so -DLAPACK_LIBRARIES=%{_libdir}/lib%{blaslib}%{blasvar}.so
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d343ae6 |
%endif
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d343ae6 |
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d343ae6 |
# EPEL builds need this knob to build out-of-root
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d343ae6 |
%undefine __cmake_in_source_build
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6a7cc32 |
%global soversion 1
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6a7cc32 |
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6a7cc32 |
Name: mopac
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b9933ca |
Version: 22.1.0
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 |
87cfd7f |
Release: 3%{?dist}
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6a7cc32 |
Summary: A semiempirical quantum chemistry program
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6a7cc32 |
License: LGPLv3+
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6a7cc32 |
URL: http://openmopac.net
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6a7cc32 |
Source0: https://github.com/openmopac/mopac/archive/v%{version}/%{name}-%{version}.tar.gz
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6a7cc32 |
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d343ae6 |
BuildRequires: %{blaslib}-devel
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6a7cc32 |
BuildRequires: python3-devel
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6a7cc32 |
BuildRequires: python3-numpy
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6a7cc32 |
BuildRequires: gcc-gfortran
|
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6a7cc32 |
BuildRequires: cmake
|
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6a7cc32 |
BuildRequires: make
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6a7cc32 |
|
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6a7cc32 |
# Turn off rpath
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5b1df6e |
Patch1: mopac-22.0.5-rpath.patch
|
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6a7cc32 |
|
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6a7cc32 |
# For license file
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6a7cc32 |
Requires: %{name}-libs%{?_isa} = %{version}-%{release}
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6a7cc32 |
|
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6a7cc32 |
%description
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6a7cc32 |
The modern open-source version of the Molecular Orbital PACkage
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6a7cc32 |
(MOPAC), a semiempirical quantum chemistry program based on Dewar and
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6a7cc32 |
Thiel's NDDO approximation.
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6a7cc32 |
|
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6a7cc32 |
%package libs
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6a7cc32 |
Summary: MOPAC runtime libraries
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|
6a7cc32 |
|
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|
6a7cc32 |
%description libs
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6a7cc32 |
This package contains MOPAC's runtime libraries.
|
|
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6a7cc32 |
|
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6a7cc32 |
%package devel
|
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|
6a7cc32 |
Summary: MOPAC development library
|
|
|
6a7cc32 |
Requires: %{name}-libs%{_isa} = %{version}-%{release}
|
|
|
6a7cc32 |
|
|
|
6a7cc32 |
%description devel
|
|
|
6a7cc32 |
This package contains MOPAC's development library.
|
|
|
6a7cc32 |
|
|
|
6a7cc32 |
%prep
|
|
|
6a7cc32 |
%setup -q
|
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|
6a7cc32 |
%patch1 -p1 -b .rpath
|
|
|
6a7cc32 |
|
|
|
6a7cc32 |
%build
|
|
|
d343ae6 |
%cmake -DENABLE_MKL=OFF -DCMAKE_INSTALL_RPATH_USE_LINK_PATH=OFF \
|
|
|
d343ae6 |
%{cmake_blas_flags}
|
|
|
d343ae6 |
|
|
|
6a7cc32 |
%cmake_build
|
|
|
6a7cc32 |
|
|
|
6a7cc32 |
%install
|
|
|
6a7cc32 |
%cmake_install
|
|
|
6a7cc32 |
|
|
|
6a7cc32 |
%check
|
|
|
6a7cc32 |
# Turn off use of OpenMP parallel BLAS since CTest runs in parallel
|
|
|
6a7cc32 |
export OMP_NUM_THREADS=1
|
|
|
6a7cc32 |
%ctest
|
|
|
6a7cc32 |
|
|
|
6a7cc32 |
%files
|
|
|
6a7cc32 |
%{_bindir}/mopac
|
|
|
6a7cc32 |
%{_bindir}/mopac-makpol
|
|
|
6a7cc32 |
%{_bindir}/mopac-param
|
|
|
6a7cc32 |
|
|
|
6a7cc32 |
%files libs
|
|
|
6a7cc32 |
%license COPYING COPYING.lesser
|
|
|
6a7cc32 |
%doc README.md AUTHORS.rst
|
|
|
6a7cc32 |
%{_libdir}/libmopac.so.%{soversion}*
|
|
|
6a7cc32 |
|
|
|
6a7cc32 |
%files devel
|
|
|
6a7cc32 |
%{_libdir}/libmopac.so
|
|
|
6a7cc32 |
|
|
|
6a7cc32 |
%changelog
|
|
|
87cfd7f |
* Thu Jan 25 2024 Fedora Release Engineering <releng@fedoraproject.org> - 22.1.0-3
|
|
|
87cfd7f |
- Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild
|
|
|
87cfd7f |
|
|
|
f7235e1 |
* Sun Jan 21 2024 Fedora Release Engineering <releng@fedoraproject.org> - 22.1.0-2
|
|
|
f7235e1 |
- Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild
|
|
|
f7235e1 |
|
|
|
b9933ca |
* Thu Sep 28 2023 Susi Lehtola <jussilehtola@fedoraproject.org> - 22.1.0-1
|
|
|
b9933ca |
- Update to 22.1.0.
|
|
|
b9933ca |
|
|
|
9ed9cdc |
* Thu Jul 20 2023 Fedora Release Engineering <releng@fedoraproject.org> - 22.0.6-3
|
|
|
9ed9cdc |
- Rebuilt for https://fedoraproject.org/wiki/Fedora_39_Mass_Rebuild
|
|
|
9ed9cdc |
|
|
|
4d64d48 |
* Thu Jan 19 2023 Fedora Release Engineering <releng@fedoraproject.org> - 22.0.6-2
|
|
|
4d64d48 |
- Rebuilt for https://fedoraproject.org/wiki/Fedora_38_Mass_Rebuild
|
|
|
4d64d48 |
|
|
|
88fb51d |
* Mon Dec 19 2022 Susi Lehtola <jussilehtola@fedoraproject.org> - 22.0.6-1
|
|
|
88fb51d |
- Update to 22.0.6.
|
|
|
88fb51d |
|
|
|
0886f80 |
* Wed Nov 09 2022 Susi Lehtola <jussilehtola@fedoraproject.org> - 22.0.5-1
|
|
|
0886f80 |
- Update to 22.0.5.
|
|
|
0886f80 |
|
|
|
61ac4f4 |
* Thu Jul 28 2022 Susi Lehtola <jussilehtola@fedoraproject.org> - 22.0.4-1
|
|
|
61ac4f4 |
- Update to 22.0.4.
|
|
|
61ac4f4 |
|
|
|
4ce7664 |
* Thu Jul 21 2022 Fedora Release Engineering <releng@fedoraproject.org> - 22.0.3-2
|
|
|
4ce7664 |
- Rebuilt for https://fedoraproject.org/wiki/Fedora_37_Mass_Rebuild
|
|
|
4ce7664 |
|
|
|
b1beb85 |
* Sat Jun 25 2022 Susi Lehtola <jussilehtola@fedoraproject.org> - 22.0.3-1
|
|
|
b1beb85 |
- Update to 22.0.3.
|
|
|
b1beb85 |
|
|
|
2d7beaa |
* Tue Jun 21 2022 Susi Lehtola <jussilehtola@fedoraproject.org> - 22.0.2-1
|
|
|
2d7beaa |
- Update to 22.0.2.
|
|
|
2d7beaa |
|
|
|
6a7cc32 |
* Thu Jun 09 2022 Susi Lehtola <jussilehtola@fedoraproject.org> - 22.0.1-2
|
|
|
6a7cc32 |
- Fix build in mock.
|
|
|
6a7cc32 |
|
|
|
6a7cc32 |
* Tue May 17 2022 Susi Lehtola <jussilehtola@fedoraproject.org> - 22.0.1-1
|
|
|
6a7cc32 |
- Update to 22.0.1.
|
|
|
6a7cc32 |
|
|
|
6a7cc32 |
* Mon May 02 2022 Susi Lehtola <jussilehtola@fedoraproject.org> - 22.0.0-1
|
|
|
6a7cc32 |
- First release.
|
|
|
6a7cc32 |
|