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#
# spec file for package mpqc
#
# This file and all modifications and additions to the pristine
# package are under the same license as the package itself.
#

Name:           mpqc
%define         libname libsc7
Summary:        Massively Parallel Quantum Chemistry program
Url:            http://www.mpqc.org/
Version:        2.3.1
Release:        1
License:        GPL
Group:          Sciences/Chemistry
Source:         %name-%version.tar.bz2
Source1:        %name-rpmlintrc
Requires:       %libname = %{version}
Requires:       libsc-data = %version
Conflicts:      %name-openmpi
BuildRequires:  bison 
BuildRequires:  flex 
BuildRequires:  lapack 
BuildRequires:  blas
BuildRequires:  libatlas3-devel 
BuildRequires:  tk 
BuildRequires:  gcc-c++
BuildRequires:  doxygen
BuildRequires:  openmpi-devel
BuildRequires:  gcc-fortran
BuildRoot:      %{_tmppath}/%{name}-%{version}-build

%description
MPQC is the Massively Parallel Quantum Chemistry Program. It computes 
properties of atoms and molecules from first principles using the time 
independent Schrödinger equation. It runs on a wide range of architectures 
ranging from individual workstations to symmetric multiprocessors to 
massively parallel computers. Its design is object oriented, using the C++ 
programming language.

If you want to use this program on a distributed (parallel) network, you'll 
also have to install the libmpich package.

Authors:
--------
    Curtis Janssen
    Ida Nielsen
    Matt Leininger
    Joe Kenny 
    Edward Valeev
    Michael Banck
    Toon Verstraelen 
    Ed Seidl
    Mike Colvin

%package -n molrender
Summary:        Graphical molecular rendering program
Group:          Sciences/Chemistry
Requires:       %libname = %version

%description -n molrender
This package graphically renders 3D molecules based on the output of 
computational chemistry packages like mpqc.

Authors:
--------
    Curtis Janssen
    Ida Nielsen
    Matt Leininger
    Joe Kenny
    Edward Valeev
    Michael Banck
    Toon Verstraelen
    Ed Seidl
    Mike Colvin

%package -n %libname
Summary:        Main libraries for %name
Group:          System/Libraries
Requires:       libsc-data = %version

%description -n %{libname}
This package contains the library needed to run programs dynamically linked 
with %libname, the scientific computing toolkit, based on mpqc computational 
chemistry package from Sandia Labs.

Authors:
--------
    Curtis Janssen
    Ida Nielsen
    Matt Leininger
    Joe Kenny
    Edward Valeev
    Michael Banck
    Toon Verstraelen
    Ed Seidl
    Mike Colvin

%package -n libsc-devel
Summary:        Development library files for %name
Group:          Development/C++
Requires:       %libname = %version

%description -n libsc-devel
This package contains the library files needed to compile programs dynamically 
linked with %libname, the scientific computing toolkit, based on mpqc 
computational chemistry package from Sandia Labs.

Authors:
--------
    Curtis Janssen
    Ida Nielsen
    Matt Leininger
    Joe Kenny
    Edward Valeev
    Michael Banck
    Toon Verstraelen
    Ed Seidl
    Mike Colvin

%package openmpi
Summary:        OpenMPI Version of the Massively Parallel Quantum Chemistry Program
Group:          Sciences/Chemistry
Requires:       %libname = %version
Conflicts:      %name

%description openmpi
The Massively Parallel Quantum Chemistry Program (MPQC) is an ab-inito quantum
chemistry program.  It is especially designed to compute molecules in a highly 
parallelized fashion.

This package contains an OpenMPI version.

Authors:
--------
    Curtis Janssen
    Ida Nielsen
    Matt Leininger
    Joe Kenny
    Edward Valeev
    Michael Banck
    Toon Verstraelen
    Ed Seidl
    Mike Colvin

%package -n libsc-data
Summary:        Basis Set and Atom Data for MPQC
Group:          Sciences/Chemistry
Requires:       %libname = %version

%description -n libsc-data
This package includes the basis set and atom data for MPQC, the MAssively Parallel 
Quantum Chemistry Program.

Authors:
--------
    Curtis Janssen
    Ida Nielsen
    Matt Leininger
    Joe Kenny
    Edward Valeev
    Michael Banck
    Toon Verstraelen
    Ed Seidl
    Mike Colvin

%prep
%setup -q

%build
%configure --enable-production \
           --enable-shared \
           --disable-static \
           --with-build-id="" \
           --with-libdirs=%_libdir \
           --with-sc-includedir=%_includedir/sc \
%ifarch ia64 x86_64 ppc64 s390x 
           --enable-parallel \
           --enable-threads \
%endif
           --with-sc-datadir=%{_datadir}/%{name} 
#           --disable-doxygen-man
make  %{?jobs:-j%jobs}
sed -i "s|includedir=/usr/include|includedir=%{_includedir}/%libname|g" bin/sc-config

%install
make install install_devel prefix=%buildroot/%_prefix scdatadir=%buildroot%_datadir/mpqc includedir=%buildroot/%_includedir/sc bindir=%buildroot/%_bindir libdir=%buildroot/%_libdir
rm %buildroot%_libdir/*.la
# install examples
mkdir -p %buildroot%{_defaultdocdir}/%{name}/examples
install -m644 src/bin/mpqc/validate/input/* %buildroot%{_defaultdocdir}/%{name}/examples/
install -m644 COPYING CITATION LICENSE README %buildroot%{_defaultdocdir}/%{name}/
# header is incorrect
pushd %buildroot%_bindir
for file in chkmpqcout sc-mkf77sym; do
		tail -n +4 $file > $file.new
		echo "#%{_bindir}/perl" > $file
		cat $file.new >> $file
		rm $file.new
done
popd

%clean
rm -rf %buildroot

%post -n %libname -p /sbin/ldconfig
%postun -n %libname -p /sbin/ldconfig

%files
%defattr(-,root,root)
%doc %{_defaultdocdir}/%{name}
%{_bindir}/mpqc
%{_bindir}/mpqcrun
%{_bindir}/ccarun
%{_bindir}/chkmpqcout
%{_datadir}/mpqc
%exclude %{_datadir}/mpqc/basis
%exclude %{_datadir}/mpqc/atominfo.kv
%exclude %{_datadir}/mpqc/magic

%files -n %{libname}
%defattr(-,root,root)
%{_libdir}/lib*.so.*

%files -n libsc-data
%defattr(-,root,root)
%dir %{_datadir}/mpqc/basis
%{_datadir}/mpqc/basis/*
%{_datadir}/mpqc/atominfo.kv
%{_datadir}/mpqc/magic

%files -n libsc-devel
%defattr(-,root,root)
%{_bindir}/sc*
%{_libdir}/lib*.so
%{_includedir}/sc

%files -n molrender
%defattr(-,root,root)
%{_bindir}/molrender
%{_bindir}/tkmolrender

%changelog

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