# 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 <

#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.