%global commit 16dbd3efb95ef7e9ce2bc82ccc533819003b1d9b

%global shortcommit %(c=%{commit}; echo ${c:0:7})

# Run tests? ATLAS is not thread-safe so some fail as of 2017-05-16

%bcond_with tests

Name:           psi4

Epoch:          1

Version:        1.3.0

Release:        0.1.rc2.%{shortcommit}git%{?dist}

Summary:        An ab initio quantum chemistry package

License:        LGPLv3 and MIT

URL:            http://www.psicode.org/

#Source0:        https://github.com/psi4/psi4/archive/v%{version}/psi4-%{version}.tar.gz

Source0:        https://github.com/psi4/psi4/archive/%{commit}/%{name}-%{shortcommit}.tar.gz

# Use system packages

Patch0:         psi4-b167f473-fedora.patch

BuildRequires:  cmake

BuildRequires:  bison-devel

BuildRequires:  byacc

BuildRequires:  flex

BuildRequires:  gcc-c++

BuildRequires:  gcc-gfortran

BuildRequires:  perl-devel

BuildRequires:  gsl-devel

BuildRequires:  hdf5-devel

BuildRequires:  zlib-devel

BuildRequires:  openblas-devel

BuildRequires:  CheMPS2-devel

BuildRequires:  libint-devel >= 1.1.5-3

BuildRequires:  libxc-devel

BuildRequires:  pybind11-static

BuildRequires:  gau2grid-devel

BuildRequires:  libefp-devel

BuildRequires:  python3-devel >= 2.7

BuildRequires:  python3-numpy

BuildRequires:  python3-sphinx >= 1.1

BuildRequires:  python3-deepdiff

# These are required also at runtime

Requires:       python3-numpy

Requires:       python3-deepdiff

# For the documentation

BuildRequires:  tex(latex)

BuildRequires:  tex-preview

BuildRequires:  dvipng

BuildRequires:  graphviz

%if %{with tests}

# Needed for running tests

BuildRequires:  perl(Env)

%endif

Requires:  %{name}-data = %{epoch}:%{version}-%{release}

# Libint can break the api between releases

Requires:  libint(api)%{?_isa} = %{_libint_apiversion}

# Don't have documentation in the cmake version yet.. 

Obsoletes: psi4-doc < 1:0.3-1

%description

PSI4 is an open-source suite of ab initio quantum chemistry programs

designed for efficient, high-accuracy simulations of a variety of

molecular properties. We can routinely perform computations with more

than 2500 basis functions running serially or in parallel.

%package data

Summary:   Data files necessary for operation of PSI4

BuildArch: noarch

%description data

This package contains necessary data files for PSI4, e.g., basis sets

and the quadrature grids.

%package devel

Summary:   Static libraries and development headers for psi

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

# For dir ownership

Requires:  cmake

%description devel

This package contains static libraries and development headers for psi.

%prep

#setup -q

%setup -q -n psi4-%{commit}

%patch0 -p1 -b .fedora

%build

export F77=gfortran

export FC=gfortran

mkdir objdir-%{_target_platform}

cd objdir-%{_target_platform}

%cmake .. \

       -DENABLE_OPENMP=ON -DENABLE_MPI=OFF -DENABLE_XHOST=OFF \

       -DBLAS_LIBRARIES='-lopenblaso' -DLAPACK_LIBRARIES='-lopenblaso' -DENABLE_AUTO_LAPACK=OFF \

       -DCMAKE_Fortran_COMPILER=gfortran -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ \

       -DCUSTOM_C_FLAGS='%{optflags} -std=c11 -DNDEBUG' -DCUSTOM_CXX_FLAGS='%{optflags} -std=c++11 -DNDEBUG' \

       -DCUSTOM_Fortran_FLAGS='-I%{_libdir}/gfortran/modules %{optflags} -DNDEBUG' \

       -DCMAKE_BUILD_TYPE=Release -DCMAKE_INSTALL_LIBDIR="%{_lib}" \

       -DENABLE_CheMPS2=ON -DENABLE_libefp=OFF

#libefp turned off since it needs a separate Python wrapper

# Build program

make %{?_smp_mflags} VERBOSE=1

%install

make -C objdir-%{_target_platform} install DESTDIR=%{buildroot}

# Get rid of spurious files

rm -rf %{buildroot}%{_builddir}

rm -rf %{buildroot}%{_datadir}/TargetHDF5/

rm -rf %{buildroot}%{_datadir}/TargetLAPACK/

rm -rf %{buildroot}%{_datadir}/TargetHDF5/

rm -rf %{buildroot}%{_datadir}/cmake/TargetHDF5/

rm -rf %{buildroot}%{_datadir}/cmake/TargetLAPACK/

%if %{with tests}

%check

# Run quick tests

cd objdir-%{_target_platform}/tests

ctest -L quicktests

# Run all tests

#ctest

%endif

%files

%license COPYING COPYING.LESSER

%doc README.md

%{_libdir}/psi4/

%{_bindir}/psi4

%files data

%license COPYING COPYING.LESSER

%{_datadir}/psi4/

%files devel

%license COPYING COPYING.LESSER

%{_datadir}/cmake/psi4/

%{_includedir}/psi4/

%{_libdir}/psi4/

%changelog

* Mon Feb 18 2019 Susi Lehtola <jussilehtola@fedoraproject.org> - 1:1.3.0-0.1.rc2.16dbd3egit

- Update to 1.3.0rc2.

* Sat Feb 02 2019 Fedora Release Engineering <releng@fedoraproject.org> - 1:1.2.1-5.b167f47

- Rebuilt for https://fedoraproject.org/wiki/Fedora_30_Mass_Rebuild

* Wed Jan 02 2019 Susi Lehtola <jussilehtola@fedoraproject.org> - 1:1.2.1-4.b167f473git

- Add deepdiff requires.

* Sun Dec 09 2018 Miro Hrončok <mhroncok@redhat.com> - 1:1.2.1-3.b167f47

- Require python3-numpy instead of python2-numpy

* Wed Sep 26 2018 Susi Lehtola <jussilehtola@fedoraproject.org> - 1:1.2.1-2.b167f473git

- Update to git snapshot to make code run with -D_GLIBCXX_ASSERTIONS.

* Sat Sep 22 2018 Susi Lehtola <jussilehtola@fedoraproject.org> - 1:1.2.1-1

- Update to 1.2.1.

* Fri Aug 10 2018 Marcel Plch <mplch@redhat.com> - 1:1.1-8.add49b9git

- Patch for pybind 2.2.3

* Fri Jul 13 2018 Fedora Release Engineering <releng@fedoraproject.org> - 1:1.1-7.add49b9git

- Rebuilt for https://fedoraproject.org/wiki/Fedora_29_Mass_Rebuild

* Tue Jun 19 2018 Miro Hrončok <mhroncok@redhat.com> - 1:1.1-6.add49b9git

- Rebuilt for Python 3.7

* Fri Feb 09 2018 Fedora Release Engineering <releng@fedoraproject.org> - 1:1.1-5.add49b9git

- Rebuilt for https://fedoraproject.org/wiki/Fedora_28_Mass_Rebuild

* Thu Aug 03 2017 Fedora Release Engineering <releng@fedoraproject.org> - 1:1.1-4.add49b9git

- Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Binutils_Mass_Rebuild

* Thu Jul 27 2017 Fedora Release Engineering <releng@fedoraproject.org> - 1:1.1-3.add49b9git

- Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Mass_Rebuild

* Fri May 19 2017 Susi Lehtola <jussilehtola@fedoraproject.org> - 1:1.1-2.add49b95git

- Epoch was missing from a requires.

* Wed May 17 2017 Susi Lehtola <jussilehtola@fedoraproject.org> - 1:1.1-1.add49b95git

- Update to version 1.1. License changes from GPLv2+ to LGPLv3.

- Make sure binary is linked to right atlas library.

* Mon May 15 2017 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 1:1.0-3.2118f2fgit

- Rebuilt for https://fedoraproject.org/wiki/Fedora_26_27_Mass_Rebuild

* Thu Mar 02 2017 Susi Lehtola <jussilehtola@fedoraproject.org> - 1:1.0-2.2118f2f5git

- Update to get patch that fixes build on rawhide.

* Mon Feb 27 2017 Susi Lehtola <jussilehtola@fedoraproject.org> - 1:1.0-1.926879e2git

- Update to newest git snapshot.

* Sat Feb 11 2017 Fedora Release Engineering <releng@fedoraproject.org> - 1:1.0-0.3.rc.15fc63cgit

- Rebuilt for https://fedoraproject.org/wiki/Fedora_26_Mass_Rebuild

* Fri Jan 27 2017 Jonathan Wakely <jwakely@redhat.com> - 1:1.0-0.2.rc.15fc63cgit

- Rebuilt for Boost 1.63

* Thu Jun 02 2016 Susi Lehtola <jussilehtola@fedoraproject.org> - 1:1.0-0.1.rc.15fc64cgit

- Update to 1.0 release candidate.

* Tue May 17 2016 Jonathan Wakely <jwakely@redhat.com> - 1:0.3-7.1881450git

- Rebuilt for linker errors in boost (#1331983)

* Thu Feb 04 2016 Fedora Release Engineering <releng@fedoraproject.org> - 1:0.3-6.1881450git

- Rebuilt for https://fedoraproject.org/wiki/Fedora_24_Mass_Rebuild

* Fri Jan 15 2016 Jonathan Wakely <jwakely@redhat.com> - 1:0.3-5.1881450git

- Rebuilt for Boost 1.60

* Wed Sep 09 2015 Susi Lehtola <jussilehtola@fedoraproject.org> - 1:0.3-4.1881450fgit

- Use narrowing patch from upstream instead of -Wno-narrowing.

* Tue Sep 08 2015 Susi Lehtola <jussilehtola@fedoraproject.org> - 1:0.3-3.1881450fgit

- Add epoch to explicit requires.

* Tue Sep 08 2015 Susi Lehtola <jussilehtola@fedoraproject.org> - 1:0.3-2.1881450fgit

- Patch to fix broken linkage.

* Sun Sep 06 2015 Susi Lehtola <jussilehtola@fedoraproject.org> - 1:0.3-1.1881450fgit

- Update to newest release, switched to using github release tags.

* Wed Jul 29 2015 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 4.0-0.21.c7deee9git.1

- Rebuilt for https://fedoraproject.org/wiki/Changes/F23Boost159

* Wed Jul 22 2015 David Tardon <dtardon@redhat.com> - 4.0-0.20.c7deee9git.1

- rebuild for Boost 1.58

* Thu Jun 18 2015 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 4.0-0.19.c7deee9git.1

- Rebuilt for https://fedoraproject.org/wiki/Fedora_23_Mass_Rebuild

* Sat May 02 2015 Kalev Lember <kalevlember@gmail.com> - 4.0-0.18.c7deee9git.1

- Rebuilt for GCC 5 C++11 ABI change

* Tue Jan 27 2015 Petr Machata <pmachata@redhat.com> - 4.0-0.17.c7deee9git.1

- Rebuild for boost 1.57.0

* Thu Sep 11 2014 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.0-0.16.c7deee99.1

- Forgot to tag buildroot override in previous build.

* Wed Sep 10 2014 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.0-0.16.c7deee99

- Update to newest snapshot.

- Requires libint(api).

* Sun Aug 17 2014 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 4.0-0.15.0c7ea92git.1

- Rebuilt for https://fedoraproject.org/wiki/Fedora_21_22_Mass_Rebuild

* Wed Jul 02 2014 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.0-0.14.0c7ea92git.1

- Rebuild due to rebuilt libint.

* Sat Jun 07 2014 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 4.0-0.14.0c7ea92git

- Rebuilt for https://fedoraproject.org/wiki/Fedora_21_Mass_Rebuild

* Fri May 23 2014 Petr Machata <pmachata@redhat.com> - 4.0-0.13.0c7ea92git

- Rebuild for boost 1.55.0

* Tue May 13 2014 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.0-0.12.0c7ea928git

- Add BR: perl(Env) for tests.

* Tue May 13 2014 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.0-0.11.0c7ea928git

- Update to newest git snapshot.

- Remove BR: ruby-devel.

* Mon Mar 10 2014 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.0-0.10.b5

- Rebuild against updated libint.

* Sat Jan 04 2014 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.0-0.9.b5

- Drop %%?_isa from virtual provide of -static package (BZ #951582).

* Fri Dec 27 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.0-0.8.b5

- Versioned libint build dependency.

* Tue Dec 24 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.0-0.7.b5

- Added LICENSE and COPYING to -data as well.

- Versioned libint dependency.

* Sat Dec 21 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.0-0.6.b5

- Get rid of bundled madness.

* Thu Dec 19 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.0-0.5.b5

- Added BR and R on numpy.

- Use ATLAS after all.

* Fri Aug 16 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.0-0.4.b5

- Use openblas on supported architectures.

- Update to beta5.

* Thu May 02 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.0-0.3.b4

- Added BR on graphviz and enabled dot in configure for documentation.

* Tue Apr 30 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.0-0.2.b4

- Review fixes.

* Thu Apr 11 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.0-0.1.b4

- First release.