# Run tests?
%bcond_without tests

# git snapshot
%global commit 1881450f30d3bd2ac91dbc4fc6a4eaa5c9f03ae5
%global shortcommit %(c=%{commit}; echo ${c:0:7})

# Define a macro for calling ../configure instead of ./configure
%global dconfigure %(printf %%s '%configure' | sed 's!\./configure!../configure!g')

Name:           psi4
Epoch:		1
Version:        0.3
Release:        1.%{shortcommit}git%{?dist}
Summary:        An ab initio quantum chemistry package
Group:          Applications/Engineering
License:        GPLv2+ and MIT
URL:            http://www.psicode.org/
#Source0:       http://downloads.sourceforge.net/psicode/psi-%{version}.tar.bz
Source0:        https://github.com/psi4/psi4public/archive/%{commit}/psi4public-%{commit}.tar.gz

# Use system libint
Patch0:         psi4-systemlibint.patch
# Force system boost
Patch1:         psi4-systemboost.patch
# Use custom version instead of getting it from git
Patch2:         psi4-gitversion.patch
# Install headers into psi4 specific directory
Patch3:         psi4-includeinst.patch

BuildRequires:  cmake
BuildRequires:  atlas-devel
BuildRequires:  bison-devel
BuildRequires:  boost-devel >= 1.46
BuildRequires:  byacc
BuildRequires:  flex
BuildRequires:  gcc-gfortran
BuildRequires:  libint-devel >= 1.1.5-3
BuildRequires:  perl-devel
BuildRequires:  python2-devel >= 2.6
BuildRequires:  numpy
BuildRequires:  gsl-devel
BuildRequires:  hdf5-devel
BuildRequires:  zlib-devel

# For the documentation
BuildRequires:  python-sphinx >= 1.1
BuildRequires:  tex(latex)
BuildRequires:  tex-preview
BuildRequires:  dvipng
BuildRequires:  graphviz

%if %{with tests}
# Needed for running tests
BuildRequires:  perl(Env)
%endif

Requires:  %{name}-data = %{version}-%{release}
Requires:  numpy
# 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
Group:     Documentation
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
Group:     Development/Libraries
Provides:  %{name}-static = %{version}-%{release}

%description devel
This package contains static libraries and development headers for psi.

%prep
%setup -q -n psi4public-%{commit}
%patch0 -p1 -b .systemlibint
%patch1 -p1 -b .systemboost
%patch2 -p1 -b .gitversion
%patch3 -p1 -b .includeinst
# Get rid of bundled boost
rm -rf boost/
# Get rid of bundled libint
rm -rf src/lib/{libint,libderiv}/

# Generate git version header
cat > src/bin/psi4/gitversion.h <<EOF
#ifdef GIT_VERSION
#undef GIT_VERSION
#endif
#ifdef PSI_VERSION
#undef PSI_VERSION
#endif
#define PSI_VERSION "%{version}"
EOF

%build
export F77=gfortran
export FC=gfortran

mkdir objdir-%{_target_platform}
cd objdir-%{_target_platform}
%cmake .. \
       -DENABLE_DKH=ON -DPCMSOLVER=ON -DENABLE_OMP=ON -DENABLE_MPI=OFF \
       -DEXPLICIT_BLAS_LIB='%{_libdir}/atlas/libtatlas.so' -DENABLE_AUTO_BLAS=OFF \
       -DEXPLICIT_LAPACK_LIB='%{_libdir}/atlas/libtatlas.so' -DENABLE_AUTO_LAPACK=OFF \
       -DCMAKE_Fortran_COMPILER=gfortran -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ \
       -DCUSTOM_C_FLAGS='%{optflags} -DNDEBUG' -DCUSTOM_CXX_FLAGS='%{optflags} -std=c++11 -DNDEBUG' \
       -DCUSTOM_Fortran_FLAGS='-I%{_libdir}/gfortran/modules %{optflags} -DNDEBUG' \
       -DCMAKE_BUILD_TYPE=Release

# Build program
make %{?_smp_mflags}

%install
make -C objdir-%{_target_platform} install DESTDIR=%{buildroot}
# Install libraries, too.
mkdir -p %{buildroot}%{_libdir}/psi4
install -p -m 644 objdir-%{_target_platform}/lib/*.a %{buildroot}%{_libdir}/psi4/

%if %{with tests}
%check
# Run quick tests
cd objdir-%{_target_platform}/tests
ctest -L quicktests
%endif

%files
%doc COPYING LICENSE
%{_bindir}/psi4

%files data
%doc COPYING LICENSE
%{_datadir}/psi/

%files devel
%doc COPYING LICENSE
%{_includedir}/psi4/
%{_libdir}/psi4/

%changelog
* 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.