From 03dceb5856e2840fcaf10cecdb6502f2aef17f76 Mon Sep 17 00:00:00 2001 From: Kevin Fenzi Date: Sat, 9 Jan 2010 04:33:56 +0000 Subject: [PATCH 1/3] Initialize branch F-11 for mpqc --- branch | 1 + 1 file changed, 1 insertion(+) create mode 100644 branch diff --git a/branch b/branch new file mode 100644 index 0000000..25c7708 --- /dev/null +++ b/branch @@ -0,0 +1 @@ +F-11 From 759915658d8843e25d720e505ff95fe191f73445 Mon Sep 17 00:00:00 2001 From: Carl Byington Date: Sat, 9 Jan 2010 06:46:02 +0000 Subject: [PATCH 2/3] initial version --- .cvsignore | 2 + mpqc.spec | 221 +++++++++++++++++++++++++++++++++++++++++++++++++++++ sources | 2 + 3 files changed, 225 insertions(+) create mode 100644 mpqc.spec diff --git a/.cvsignore b/.cvsignore index e69de29..25a593d 100644 --- a/.cvsignore +++ b/.cvsignore @@ -0,0 +1,2 @@ +mpqc-2.3.1-mdv-fix-wfn-lib.patch +mpqc-2.3.1.tar.bz2 diff --git a/mpqc.spec b/mpqc.spec new file mode 100644 index 0000000..baefd3d --- /dev/null +++ b/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 2.3.1-12 +- cp -p to preserve time stamps. +- remove assumption that mandir = datadir/man + +* Wed Jan 06 2010 Carl Byington 2.3.1-11 +- rename some man pages with sc_ prefix + +* Wed Jan 06 2010 Carl Byington 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 2.3.1-9 +- remove rpath from binaries +- remove patch backups +- use rpm build compiler flags + +* Mon Jan 04 2010 Carl Byington 2.3.1-8 +- use blas and lapack from atlas. + +* Sat Jan 02 2010 Carl Byington 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 2.3.1-6 +- install -p to preserve timestamps +- trim changelog + +* Wed Dec 09 2009 Carl Byington 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 2.3.1-4 +- disable parallel, did not help with ghemical anyway, and + conflicts with current mpich. + +* Thu Dec 03 2009 Carl Byington 2.3.1-3 +- re-enable parallel to try to use multiple cpus. + +* Wed Dec 02 2009 Carl Byington 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 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 2.3.1-8mdv2010.0 +- Revision: 457268 +- Fix linkage and sc-config diff --git a/sources b/sources index e69de29..a687b30 100644 --- a/sources +++ b/sources @@ -0,0 +1,2 @@ +5d74696a11ee9231e8b9078803ffad7e mpqc-2.3.1-mdv-fix-wfn-lib.patch +2f9b4f7487387730d78066a53764f848 mpqc-2.3.1.tar.bz2 From 8454036a6405658cc279e7042918c8dd3f77037d Mon Sep 17 00:00:00 2001 From: Fedora Release Engineering Date: Thu, 29 Jul 2010 03:44:19 +0000 Subject: [PATCH 3/3] dist-git conversion --- .cvsignore => .gitignore | 0 Makefile | 21 --------------------- branch | 1 - 3 files changed, 22 deletions(-) rename .cvsignore => .gitignore (100%) delete mode 100644 Makefile delete mode 100644 branch diff --git a/.cvsignore b/.gitignore similarity index 100% rename from .cvsignore rename to .gitignore diff --git a/Makefile b/Makefile deleted file mode 100644 index 0c1a3b6..0000000 --- a/Makefile +++ /dev/null @@ -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) diff --git a/branch b/branch deleted file mode 100644 index 25c7708..0000000 --- a/branch +++ /dev/null @@ -1 +0,0 @@ -F-11