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mpqc/mpqc.spec
Carl Byington 95238c2449 rebuild for libint changes
2010-12-08 18:28:02 -08:00

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Name: mpqc
Summary: Ab-inito chemistry program
Version: 2.3.1
Release: 14%{?dist}
License: GPLv2+ and LGPLv2+
Group: Applications/Engineering
URL: http://www.mpqc.org/
Source: http://downloads.sourceforge.net/mpqc/%{name}-%{version}.tar.bz2
Patch0: mpqc-2.3.1-mdv-fix-wfn-lib.patch
Requires: %{name}-libs = %{version}-%{release}
BuildRequires: autoconf flex bison
BuildRequires: desktop-file-utils
BuildRequires: gcc-gfortran tk doxygen
BuildRequires: libint-devel atlas-devel
BuildRoot: %(mktemp -ud %{_tmppath}/%{name}-%{version}-%{release}-XXXXXX)
%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.
%package data
Summary: Atom info and basis sets from MPQC
Group: Applications/Engineering
Requires: %{name}-doc = %{version}-%{release}
BuildArch: noarch
%description data
Atom info and basis sets from MPQC.
%package doc
Summary: HTML documentation for MPQC
Group: Applications/Engineering
BuildArch: noarch
%description doc
This package contains the full documentation for MPQC that can be viewed
with a graphical browser like Mozilla.
%package libs
Summary: Main libraries for %{name}
Group: Development/Libraries
Requires: %{name}-data = %{version}-%{release}
%description libs
This package contains the shared libraries needed to run programs
dynamically linked with %{name}, the scientific computing toolkit,
based on mpqc computational chemistry package from Sandia Labs.
%package devel
Summary: Development headers and libraries for %{name}
Group: Development/Libraries
Requires: %{name}-libs = %{version}-%{release}
%description devel
This package contains the header files and static libraries needed to
build programs linked with %{name}, the scientific computing toolkit,
based on mpqc computational chemistry package from Sandia Labs.
%prep
%setup -q
%patch0 -p1
sed -i -e 's,molrender.in,%{_datadir}/molrender/molrender.in,g' src/bin/molrender/tkmolrender.in
sed -i -e 's,prefix/lib,prefix/%{_lib},g' configure.in
cat >molrender.desktop << EOF
[Desktop Entry]
Name=Molrender
Comment=Graphically render 3D molecules
Exec=%{_bindir}/tkmolrender
Icon=applications-science
Terminal=false
Type=Application
Categories=Education;Science;Chemistry;Physics;
Version=1.0
EOF
%build
export F77=gfortran
autoconf
%configure --enable-shared --enable-threads --disable-static --disable-parallel \
--includedir="%{_includedir}/mpqc" \
--with-libdirs="-L%{_libdir}/atlas" \
--with-cxx-optflags="$CXXFLAGS" \
--with-cc-optflags="$CFLAGS"
sed -i 's|.rpath .libdir||g' bin/sc-config
sed -i 's|^hardcode_libdir_flag_spec=.*|hardcode_libdir_flag_spec=""|g' libtool
sed -i 's|^runpath_var=LD_RUN_PATH|runpath_var=DIE_RPATH_DIE|g' libtool
make %{?_smp_mflags}
cd doc
make
make man1
make man3
%install
rm -rf %{buildroot}
make installroot="%{buildroot}" INSTALL="install -p" install
make installroot="%{buildroot}" INSTALL="install -p" install_devel
# rename some man pages with sc_ prefix
find doc/man/man3 -type f | grep -v '/sc' | while read a; do
m=$(basename $a)
d=$(dirname $a)
mv "$a" "$d/sc_$m"
done
# install the man pages
mkdir %{buildroot}%{_mandir}
cp -r -p doc/man/* %{buildroot}%{_mandir}
install -D -p -m 644 src/bin/molrender/molrender.in %{buildroot}%{_datadir}/molrender/molrender.in
install -D -p -m 644 molrender.desktop %{buildroot}%{_datadir}/applications/molrender.desktop
desktop-file-validate %{buildroot}%{_datadir}/applications/molrender.desktop
find %{buildroot}%{_libdir} -name *.la -exec rm -rf {} \;
find %{buildroot}%{_libdir} -name *.so.* -exec chmod 755 {} \;
sed -i -e "1,1s,^.*$,#!/usr/bin/perl," %{buildroot}%{_bindir}/sc-mkf77sym
sed -i -e "1,1s,^.*$,#!/usr/bin/perl -I%{_datadir}/mpqc/${_version}/perl," %{buildroot}%{_bindir}/chkmpqcout
chmod 755 %{buildroot}%{_bindir}/chkmpqcout
%clean
rm -rf %{buildroot}
%post libs -p /sbin/ldconfig
%postun libs -p /sbin/ldconfig
%files
%defattr(-,root,root,-)
%doc CHANGES CITATION README
%{_bindir}/mpqc
%{_bindir}/chkmpqcout
%{_bindir}/scls
%{_bindir}/scpr
%{_bindir}/*run
%{_mandir}/man1/mpqc*
%{_mandir}/man1/scls*
%{_mandir}/man1/scpr*
%{_bindir}/molrender
%{_bindir}/tkmolrender
%{_datadir}/molrender
%{_datadir}/applications/molrender.desktop
%{_mandir}/man1/molrender*
%files data
%defattr(-,root,root,-)
%{_datadir}/mpqc
%files doc
%defattr(-,root,root,-)
%doc doc/html
%doc LICENSE COPYING COPYING.LIB
%files libs
%defattr(-,root,root)
%doc LICENSE COPYING COPYING.LIB
%{_libdir}/lib*.so.*
%files devel
%defattr(-,root,root,-)
%{_bindir}/sc-*
%{_libdir}/lib*.so
%{_includedir}/mpqc
%{_mandir}/man1/sc-*
%{_mandir}/man3/sc*
%changelog
* Wed Dec 08 2010 Carl Byington <carl@five-ten-sg.com> 2.3.1-14
- rebuild for libint changes
* Wed Jul 07 2010 Carl Byington <carl@five-ten-sg.com> 2.3.1-13
- Subpackage Licensing, main package requires -libs to get
license files. -data requires -doc with another copy of the
license files.
* Fri Jan 08 2010 Carl Byington <carl@five-ten-sg.com> 2.3.1-12
- cp -p to preserve time stamps.
- remove assumption that mandir = datadir/man
* Wed Jan 06 2010 Carl Byington <carl@five-ten-sg.com> 2.3.1-11
- rename some man pages with sc_ prefix
* Wed Jan 06 2010 Carl Byington <carl@five-ten-sg.com> 2.3.1-10
- remove rpath from sc-config script
- move include files down one level into mpqc directory
* Tue Jan 05 2010 Carl Byington <carl@five-ten-sg.com> 2.3.1-9
- remove rpath from binaries
- remove patch backups
- use rpm build compiler flags
* Mon Jan 04 2010 Carl Byington <carl@five-ten-sg.com> 2.3.1-8
- use blas and lapack from atlas.
* Sat Jan 02 2010 Carl Byington <carl@five-ten-sg.com> 2.3.1-7
- add libint-devel to speed up computations.
- drop mpich2-devel for now.
- add atlas-devel
* Wed Dec 09 2009 Carl Byington <carl@five-ten-sg.com> 2.3.1-6
- install -p to preserve timestamps
- trim changelog
* Wed Dec 09 2009 Carl Byington <carl@five-ten-sg.com> 2.3.1-5
- reset release to -5, renumber older releases to compensate
for typo in release numbers, started at -11 rather than -1.
* Sat Dec 05 2009 Carl Byington <carl@five-ten-sg.com> 2.3.1-4
- disable parallel, did not help with ghemical anyway, and
conflicts with current mpich.
* Thu Dec 03 2009 Carl Byington <carl@five-ten-sg.com> 2.3.1-3
- re-enable parallel to try to use multiple cpus.
* Wed Dec 02 2009 Carl Byington <carl@five-ten-sg.com> 2.3.1-2
- merge molrender subpackage into main package
- remove static libraries
- fix permissions on installed shared libraries
- trim changelog
- move license file to -libs package so it is always installed
* Sun Nov 29 2009 Carl Byington <carl@five-ten-sg.com> 2.3.1-1
- convert to fedora compatible spec file
- convert spec file to utf8 coding
- use applications-science for molrender icon
- install sample molrender.in file
- patch tkmolrender to reference the installed molrender.in
- add buildrequires desktop-file-utils
- changes for fedora review
* Wed Oct 14 2009 Guillaume Bedot <littletux@mandriva.org> 2.3.1-8mdv2010.0
- Revision: 457268
- Fix linkage and sc-config
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