dist-git conversion

.gitignore

@@ -0,0 +1,2 @@
+mpqc-2.3.1-mdv-fix-wfn-lib.patch
+mpqc-2.3.1.tar.bz2

Makefile

@@ -1,21 +0,0 @@
-# Makefile for source rpm: mpqc
-# $Id$
-NAME := mpqc
-SPECFILE = $(firstword $(wildcard *.spec))
-
-define find-makefile-common
-for d in common ../common ../../common ; do if [ -f $$d/Makefile.common ] ; then if [ -f $$d/CVS/Root -a -w $$d/Makefile.common ] ; then cd $$d ; cvs -Q update ; fi ; echo "$$d/Makefile.common" ; break ; fi ; done
-endef
-
-MAKEFILE_COMMON := $(shell $(find-makefile-common))
-
-ifeq ($(MAKEFILE_COMMON),)
-# attept a checkout
-define checkout-makefile-common
-test -f CVS/Root && { cvs -Q -d $$(cat CVS/Root) checkout common && echo "common/Makefile.common" ; } || { echo "ERROR: I can't figure out how to checkout the 'common' module." ; exit -1 ; } >&2
-endef
-
-MAKEFILE_COMMON := $(shell $(checkout-makefile-common))
-endif
-
-include $(MAKEFILE_COMMON)

mpqc.spec

@@ -0,0 +1,221 @@
+Name:           mpqc
+Summary:        Ab-inito chemistry program
+Version:        2.3.1
+Release:        12%{?dist}
+License:        GPLv2+ and LGPLv2+
+Group:          Applications/Engineering
+URL:            http://mpqc.org/
+Source:         http://downloads.sourceforge.net/mpqc/%{name}-%{version}.tar.bz2
+Patch0:         mpqc-2.3.1-mdv-fix-wfn-lib.patch
+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
+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
+
+%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
+* 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

sources

@@ -0,0 +1,2 @@
+5d74696a11ee9231e8b9078803ffad7e  mpqc-2.3.1-mdv-fix-wfn-lib.patch
+2f9b4f7487387730d78066a53764f848  mpqc-2.3.1.tar.bz2