%define name mpqc
%define version 2.3.1
%define release %mkrel 6
%define major 7
%define libname %mklibname SC %major
%define develname %mklibname SC -d
#%define __libtoolize /bin/true
Summary: Ab-inito chemistry program
Name: %name
Version: %version
Release: %release
License: GPL
Group: Sciences/Chemistry
Source: http://prdownloads.sourceforge.net/mpqc/%name-%version.tar.bz2
URL: http://mpqc.org/
BuildRoot: %{_tmppath}/%name-buildroot
BuildRequires: flex bison lapack-devel
BuildRequires: gcc-gfortran tk blas-devel mpich2-devel doxygen
BuildRequires: autoconf
BuildConflicts: gcc3.3-g77
%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.
%package data
Summary: Atom info and basis sets from MPQC
Group: Sciences/Chemistry
%description data
Atom info and basis sets from MPQC.
%package html
Summary: HTML documentation for MPQC
Group: Sciences/Chemistry
%description html
This package contains the full documentation for MPQC that can be viewed
with a graphical browser like Mozilla.
%package -n molrender
Summary: Graphical molecular rendering program
Group: Sciences/Chemistry
%description -n molrender
This package graphically renders 3D molecules based on the output of
computational chemistry packages like mpqc.
%package -n %libname
Summary: Main libraries for %name
Group: System/Libraries
Requires: %name-data
%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.
%package -n %{develname}
Summary: Main libraries for %name
Group: Development/C++
Requires: %libname = %version
Provides: libSC-devel
Provides: SC-devel
Obsoletes: %{mklibname SC 7 -d}
%description -n %{develname}
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.
%prep
%setup -q
%build
sed -i -e 's,prefix\/lib,prefix\/%{_lib},g' configure.in
autoconf
%configure2_5x --enable-shared --enable-threads
%make
cd doc
make
make man1
make man3
%install
rm -fr %{buildroot}
echo hello
make install installroot=%{buildroot}
make install_devel installroot=%{buildroot}
cp -r doc/man %buildroot/%{_datadir}
mkdir -p %{buildroot}%{_datadir}/applications
cat > %{buildroot}%{_datadir}/applications/mandriva-%{name}.desktop << EOF
[Desktop Entry]
Name=Molrender
Comment=Ab-inito chemistry program
Exec=%{_bindir}/tkmolrender
Icon=sciences_section
Terminal=false
Type=Application
Categories=Science;Chemistry;
EOF
%multiarch_binaries %{buildroot}%{_bindir}/sc-config
%clean
rm -rf %{buildroot}
%post -n molrender
%{update_menus}
%postun -n molrender
%{clean_menus}
%post -n %{libname} -p /sbin/ldconfig
%postun -n %{libname} -p /sbin/ldconfig
%files
%defattr(-,root,root)
%doc CHANGES CITATION LICENSE README
%{_bindir}/mpqc
%{_bindir}/chkmpqcout
%{_bindir}/scls
%{_bindir}/scpr
%{_bindir}/*run
%{_mandir}/man1/mpqc*
%{_mandir}/man1/scls*
%{_mandir}/man1/scpr*
%files data
%defattr(-,root,root)
%{_datadir}/%name
%files html
%defattr(-,root,root)
%doc doc/html
%files -n %{libname}
%defattr(-,root,root)
%{_libdir}/lib*.so.%{major}*
%files -n %{develname}
%defattr(-,root,root)
%{_bindir}/sc-*
%{multiarch_bindir}/sc-config
%{_libdir}/lib*.so
%{_libdir}/*.a
%{_libdir}/*.la
%{_includedir}/*
%{_mandir}/man1/sc-*
%{_mandir}/man3/*
%files -n molrender
%defattr(-,root,root)
%{_bindir}/molrender
%{_bindir}/tkmolrender
%{_datadir}/applications/mandriva-%{name}.desktop
%{_mandir}/man1/molrender*
%changelog
* Mon Jan 07 2008 Adam Williamson <awilliamson@mandriva.com> 2.3.1-6mdv2008.1
+ Revision: 146330
- correct hardcoding of /usr/lib in configure.in: fixes sc-config on x86-64 and possibly other things
- new devel policy
- tidy spec
* Mon Jan 07 2008 Adam Williamson <awilliamson@mandriva.com> 2.3.1-5mdv2008.1
+ Revision: 146156
- rebuild to see if it fixes a problem with the library on x86-64
+ Olivier Blin <oblin@mandriva.com>
- restore BuildRoot
+ Thierry Vignaud <tvignaud@mandriva.com>
- kill re-definition of %%buildroot on Pixel's request
* Sun Nov 11 2007 Austin Acton <austin@mandriva.org> 2.3.1-4mdv2008.1
+ Revision: 107502
- adjust buildrequires
- rebuild for lapack
+ Thierry Vignaud <tvignaud@mandriva.com>
- kill desktop-file-validate's 'warning: key "Encoding" in group "Desktop Entry" is deprecated'
* Tue Aug 28 2007 Funda Wang <fundawang@mandriva.org> 2.3.1-3mdv2008.0
+ Revision: 72332
- fix menu entry comment
* Thu May 10 2007 Austin Acton <austin@mandriva.org> 2.3.1-2mdv2008.0
+ Revision: 26068
- rebuild
* Sat Dec 09 2006 Emmanuel Andry <eandry@mandriva.org> 2.3.1-1mdv2007.0
+ Revision: 94308
- New version 2.3.1
disable libtoolize
- xdg menu
* Sat Dec 09 2006 Emmanuel Andry <eandry@mandriva.org> 2.3.0-2mdv2007.1
+ Revision: 94198
- rebuild for missing requires
- Import mpqc
* Sun Dec 03 2006 Austin Acton <austin@mandriva.org> 2.3.0-1mdk
- 2.3.0
- man and html now in main tarball
- major 7
- fix my dumb idea to put data files into the library package
* Tue Sep 20 2005 Pascal Terjan <pterjan@mandriva.org> 2.2.3-4mdk
- Multiarch
* Tue Sep 20 2005 Pascal Terjan <pterjan@mandriva.org> 2.2.3-3mdk
- BUildConflicts gcc3.3-g77
* Tue Jul 26 2005 Austin Acton <austin@mandriva.org> 2.2.3-2mdk
- fix major
- drop libtoolize hack
- mklibname
- move headers to /usr/include/SC
- add man pages
- new URL
- configure 2.5
- split off html documentation
- compile against mpich
- add missing docs
- move some config utils to devel package
* Thu Jul 21 2005 Nicolas Lécureuil <neoclust@mandriva.org> 2.2.3-1mdk
- 2.2.3
- mkrel
- Fix BuildRequires
- Patch 0 : Fix Build For Gcc4
* Thu Jun 17 2004 Lenny Cartier <lenny@mandrakesoft.com> 2.2.2-1mdk
- 2.2.2
