marcindulak pushed to nwchem (f21). "Merge branch 'el6' of ssh://pkgs.fedoraproject.org/nwchem"
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Tue Mar 31 06:06:15 UTC 2015
>From 7dd2c29116a68f8ffeb221435027946562f5ad08 Mon Sep 17 00:00:00 2001
From: Till Maas <opensource at till.name>
Date: Sat, 20 Dec 2014 18:34:24 +0100
Subject: 2014-12-20: Retired because of broken deps: unresolved dependencies
for nwchem-mpich2-6.3.2-11.el6.i686: nwchem-common = 0:6.3.2-11.el6
diff --git a/.gitignore b/.gitignore
deleted file mode 100644
index 5b69c79..0000000
--- a/.gitignore
+++ /dev/null
@@ -1,3 +0,0 @@
-/Nwchem-6.3.revision2-src.2013-10-17.tar.gz
-/Makefile_gcc4x8x9.patch
-/Nwchem-6.5.revision26243-src.2014-09-10.tar.gz
diff --git a/dead.package b/dead.package
new file mode 100644
index 0000000..728432e
--- /dev/null
+++ b/dead.package
@@ -0,0 +1,4 @@
+2014-12-20: Retired because of broken deps:
+unresolved dependencies for nwchem-mpich2-6.3.2-11.el6.i686:
+nwchem-common = 0:6.3.2-11.el6
+
diff --git a/nwchem.spec b/nwchem.spec
deleted file mode 100644
index e20a978..0000000
--- a/nwchem.spec
+++ /dev/null
@@ -1,529 +0,0 @@
-%global upstream_name Nwchem
-
-%{?!major_version: %global major_version 6.5}
-%{?!minor_version: %global minor_version 26243}
-%{?!posttag: %global posttag 2014-09-10}
-
-%ifarch %ix86 %arm arm
-%global make64_to_32 0
-%global NWCHEM_TARGET LINUX
-%endif
-%ifarch x86_64 aarch64
-%global make64_to_32 1
-%global NWCHEM_TARGET LINUX64
-# nwchem by default assumes that python is installed
-# under lib on a 64 bit machine
-%{?!USE_PYTHON64: %global USE_PYTHON64 1}
-%endif
-
-%if 0%{?el7}
-# Error: No Package found for openblas-devel on el7
-ExcludeArch: ppc64
-%endif
-%if 0%{?el6}
-# Error: No Package found for mpich2-devel on el6
-ExcludeArch: ppc64
-%endif
-
-# Global Arrays (part of Nwchem source) is FTBFS on ARM
-# https://bugzilla.redhat.com/show_bug.cgi?id=964424
-ExcludeArch: %arm
-ExcludeArch: aarch64
-
-%if 0%{?el6}
-%global mpich mpich
-%global mpich_load %_mpich_load
-%global mpich_unload %_mpich_unload
-%else
-%global mpich mpich
-%global mpich_load %_mpich_load
-%global mpich_unload %_mpich_unload
-%endif
-
-# static (a) or shared (so) libpython.*
-%global PYTHONLIBTYPE so
-
-%global BLASOPT -L%{_libdir} -lopenblas
-# from http://www.nwchem-sw.org forum:
-# BLAS_SIZE=4 is needed when the Blas library you are using have
-# 32-bit integer arguments (de facto default)
-%global BLAS_SIZE 4
-
-Name: nwchem
-Version: %{major_version}.%{minor_version}
-Release: 13%{?dist}
-Summary: Delivering High-Performance Computational Chemistry to Science
-
-License: ECL 2.0
-URL: http://www.nwchem-sw.org/
-# Nwchem changes naming convention of tarballs very often!
-Source0: http://www.nwchem-sw.org/images/%{upstream_name}-%{major_version}.revision%{minor_version}-src.%{posttag}.tar.gz
-Patch0: Makefile_gcc4x8x9.patch
-
-# https://fedoraproject.org/wiki/Packaging:Guidelines#Compiler_flags
-# One needs to patch gfortran/gcc makefiles in order to use
-# $RPM_OPT_FLAGS (= %%optflags), but an attempt resulted in broken
-# executables http://koji.fedoraproject.org/koji/taskinfo?taskID=6429073
-# even after removing the -Werror=format-security flag
-# https://bugzilla.redhat.com/show_bug.cgi?id=1037075
-
-
-%global PKG_TOP ${RPM_BUILD_DIR}/%{upstream_name}-%{major_version}.revision%{minor_version}-src.%{posttag}
-
-BuildRequires: time
-
-BuildRequires: python2-devel
-
-BuildRequires: gcc-gfortran
-
-BuildRequires: openblas-devel
-
-BuildRequires: libsysfs-devel
-BuildRequires: ncurses-devel
-BuildRequires: perl
-BuildRequires: readline-devel
-BuildRequires: tcsh
-BuildRequires: zlib-devel
-
-BuildRequires: openssh-clients
-
-Requires: openssh-clients
-Requires: %{name}-common = %{version}-%{release}
-
-
-%global nwchem_desc_base \
-NWChem aims to provide its users with computational chemistry tools that are\
-scalable both in their ability to treat large scientific computational\
-chemistry problems efficiently, and in their use of available parallel\
-computing resources from high-performance parallel supercomputers to\
-conventional workstation clusters.
-
-%global nwchem_desc_cite \
-Please cite the following reference when\
-publishing results obtained with NWChem:\
-M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma,\
-H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong,\
-"NWChem: a comprehensive and scalable open-source solution for\
-large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010)
-
-
-%description
-%{nwchem_desc_base}
-%{nwchem_desc_cite}
-
-There is currently no serial version built.
-
-
-%package openmpi
-Summary: %{upstream_name} - openmpi version
-BuildRequires: openmpi-devel
-BuildRequires: ga-openmpi-devel
-Requires: openmpi
-Requires: ga-openmpi
-Requires: %{name}-common = %{version}-%{release}
-
-%description openmpi
-%{nwchem_desc_base}
-%{nwchem_desc_cite}
-
-This package contains the openmpi version.
-
-
-%package %{mpich}
-Summary: %{upstream_name} - %{mpich} version
-BuildRequires: %{mpich}-devel
-BuildRequires: ga-%{mpich}-devel
-Requires: %{mpich}
-Requires: ga-%{mpich}
-Requires: %{name}-common = %{version}-%{release}
-
-%description %{mpich}
-%{nwchem_desc_base}
-%{nwchem_desc_cite}
-
-This package contains the %{mpich} version.
-
-
-%package common
-Summary: %{upstream_name} - common files
-BuildArch: noarch
-
-%description common
-%{nwchem_desc_base}
-%{nwchem_desc_cite}
-
-This package contains the data files.
-
-
-%prep
-%setup -q -n %{upstream_name}-%{major_version}.revision%{minor_version}-src.%{posttag}
-# gcc 4{8,9} patch
-%patch0 -p0
-# remove -march=native -mtune=native -mfpmath=sse: cause koji to fail with
-# f951: error: CPU you selected does not support x86-64 instruction set
-sed -e 's|-march=native||g' -i src/config/makefile.h
-sed -e 's|=native|=generic|g' -i src/config/makefile.h
-sed -e 's|-mfpmath=sse||g' -i src/config/makefile.h
-
-# remove bundling of BLAS/LAPACK
-rm -rf src/blas src/lapack
-sed -e 's|CORE_SUBDIRS_EXTRA +=.*|CORE_SUBDIRS_EXTRA +=|g' -i src/config/makefile.h
-sed -e 's|CORE_SUBDIRS_EXTRA =.*|CORE_SUBDIRS_EXTRA =|g' -i src/config/makefile.h
-sed -e 's|-llapack||g' -i src/config/makefile.h
-sed -e 's|-lblas||g' -i src/config/makefile.h
-
-# remove bundling of GA
-rm -rf src/tools
-sed -i "/^include.*makecoms\.h/d" src/GNUmakefile
-sed -i "/^include.*makemp\.h/d" src/GNUmakefile
-sed -i "/.*-C tools configure_ga$/d" src/GNUmakefile
-sed -i "s/NW_CORE_SUBDIRS = tools/NW_CORE_SUBDIRS =/" src/config/makefile.h
-sed -i "s|INCPATH =.*|INCPATH = -I\$(MPI_INCLUDE)|" src/config/makefile.h
-sed -i "s|-lga -larmci|-L\$(MPI_LIB) -lga -larmci|" src/config/makefile.h
-
-
-%build
-# base settings
-echo "# see http://www.nwchem-sw.org/index.php/Compiling_NWChem" > settings.sh
-echo export NWCHEM_TOP=%{PKG_TOP} >> settings.sh
-echo export NWCHEM_TARGET=%{NWCHEM_TARGET} >> settings.sh
-#
-echo export CC=gcc >> settings.sh
-echo export FC=gfortran >> settings.sh
-#
-echo export USE_NOFSCHECK=TRUE >> settings.sh
-echo export NWCHEM_FSCHECK=N >> settings.sh
-echo export LARGE_FILES=TRUE >> settings.sh
-echo export MRCC_THEORY=TRUE >> settings.sh
-echo export NWCHEM_LONG_PATHS=Y >> settings.sh
-#
-echo export PYTHONHOME=/usr >> settings.sh
-echo export PYTHONVERSION=%{python_version} >> settings.sh
-echo export PYTHONLIBTYPE=%{PYTHONLIBTYPE} >> settings.sh
-%if 0%{?USE_PYTHON64}
-echo export USE_PYTHON64=y >> settings.sh
-%endif
-echo export HAS_BLAS=yes >> settings.sh
-echo export BLASOPT="'%{BLASOPT}'" >> settings.sh
-echo export BLAS_SIZE="'%{BLAS_SIZE}'" >> settings.sh
-echo export MAKE='%{__make}' >> settings.sh
-echo '$MAKE nwchem_config NWCHEM_MODULES="all python" 2>&1 | tee ../make_nwchem_config.log' > make.sh
-%if 0%{?make64_to_32}
-echo '$MAKE 64_to_32 2>&1 | tee ../make_64_to_32.log' >> make.sh
-echo 'export MAKEOPTS="USE_64TO32=y"' >> make.sh
-%else
-echo 'export MAKEOPTS=""' >> make.sh
-%endif
-# final make (log of ~200MB, don't write it)
-echo '$MAKE ${MAKEOPTS} 2>&1' >> make.sh # | tee ../make.log' >> make.sh
-
-# Have to do off-root builds to be able to build many versions at once
-mv src src.orig
-
-# To avoid replicated code define a macro
-%global dobuild() \
-cd src; \
-cp -p ../settings.sh ../compile$MPI_SUFFIX.sh; \
-echo export LD_LIBRARY_PATH=$MPI_LIB >> ../compile$MPI_SUFFIX.sh; \
-echo export USE_MPI=y >> ../compile$MPI_SUFFIX.sh; \
-echo export USE_MPIF=y >> ../compile$MPI_SUFFIX.sh; \
-echo export USE_MPIF4=y >> ../compile$MPI_SUFFIX.sh; \
-echo export MPIEXEC=$MPI_BIN/mpiexec >> ../compile$MPI_SUFFIX.sh; \
-echo export MPI_LIB=$MPI_LIB >> ../compile$MPI_SUFFIX.sh; \
-echo export MPI_INCLUDE=$MPI_INCLUDE >> ../compile$MPI_SUFFIX.sh; \
-if [ "$MPI_SUFFIX" == "_openmpi" ] && [ -r "$MPI_LIB/libmpi_f90.so" ]; then echo export LIBMPI="'-lmpi -lmpi_f90 -lmpi_f77'" >> ../compile$MPI_SUFFIX.sh; fi; \
-if [ "$MPI_SUFFIX" == "_openmpi" ] && [ -r "$MPI_LIB/libmpi_usempi.so" ]; then echo export LIBMPI="'-lmpi -lmpi_usempi -lmpi_mpifh'" >> ../compile$MPI_SUFFIX.sh; fi; \
-if [ "$MPI_SUFFIX" == "_openmpi" ] && [ -r "$MPI_LIB/libmpi_usempif08.so" ]; then echo export LIBMPI="'-lmpi -lmpi_usempif08 -lmpi_mpifh'" >> ../compile$MPI_SUFFIX.sh; fi; \
-if [ "$MPI_SUFFIX" == "_mpich2" ]; then echo export LIBMPI='-lmpich' >> ../compile$MPI_SUFFIX.sh; fi; \
-if [ "$MPI_SUFFIX" == "_mpich" ]; then echo export LIBMPI='-lmpich' >> ../compile$MPI_SUFFIX.sh; fi; \
-cat ../make.sh >> ../compile$MPI_SUFFIX.sh; \
-%{__sed} -i "s|.log|$MPI_SUFFIX.log|g" ../compile$MPI_SUFFIX.sh; \
-cat ../compile$MPI_SUFFIX.sh; \
-sh ../compile$MPI_SUFFIX.sh; \
-mv ../bin/%{NWCHEM_TARGET}/%{name} ../bin/%{NWCHEM_TARGET}/%{name}$MPI_SUFFIX; \
-NWCHEM_TARGET=%{NWCHEM_TARGET} NWCHEM_TOP=%{PKG_TOP} %{__make} clean; \
-cd ..
-
-# build openmpi version
-cp -rp src.orig src
-%{_openmpi_load}
-%dobuild
-%{_openmpi_unload}
-rm -rf src
-
-cp -rp src.orig src
-# build mpich version
-%{mpich_load}
-%dobuild
-%{mpich_unload}
-# leave last src build for debuginfo
-
-rm -f make.sh settings.sh
-
-cat <<EOF > %{PKG_TOP}/%{name}.sh
-# NOTE: This is an automatically-generated file! (generated by the
-# %%{name} RPM). Any changes made here will be lost if the RPM is
-# uninstalled or upgraded.
-
-# must end with slash!
-PA=%{_datadir}/%{name}/libraries/
-
-case \$NWCHEM_BASIS_LIBRARY in
-*\${PA}*);;
-*?*) NWCHEM_BASIS_LIBRARY=\${PA}:\${NWCHEM_BASIS_LIBRARY};;
-*) NWCHEM_BASIS_LIBRARY=\${PA};;
-esac
-export NWCHEM_BASIS_LIBRARY
-
-# must end with slash!
-PA=%{_datadir}/%{name}/libraryps/
-
-case \$NWCHEM_NWPW_LIBRARY in
-*\${PA}*);;
-*?*) NWCHEM_NWPW_LIBRARY=\${PA}:\${NWCHEM_NWPW_LIBRARY};;
-*) NWCHEM_NWPW_LIBRARY=\${PA};;
-esac
-export NWCHEM_NWPW_LIBRARY
-
-EOF
-
-cat <<EOF > %{PKG_TOP}/%{name}.csh
-# NOTE: This is an automatically-generated file! (generated by the
-# %%{name} RPM). Any changes made here will be lost if the RPM is
-# uninstalled or upgraded.
-
-# must end with slash!
-set PA=%{_datadir}/%{name}/libraries/
-
-if (\$?NWCHEM_BASIS_LIBRARY) then
-if ("\$NWCHEM_BASIS_LIBRARY" !~ *\${PA}*) then
- setenv NWCHEM_BASIS_LIBRARY \${PA}:\${NWCHEM_BASIS_LIBRARY}
-endif
-else
-setenv NWCHEM_BASIS_LIBRARY \${PA}
-endif
-
-unset PA
-
-# must end with slash!
-set PA=%{_datadir}/%{name}/libraryps/
-
-if (\$?NWCHEM_NWPW_LIBRARY) then
-if ("\$NWCHEM_NWPW_LIBRARY" !~ *\${PA}*) then
- setenv NWCHEM_NWPW_LIBRARY \${PA}:\${NWCHEM_NWPW_LIBRARY}
-endif
-else
-setenv NWCHEM_NWPW_LIBRARY \${PA}
-endif
-
-unset PA
-EOF
-
-# create /etc/nwchemrc
-cat <<EOF > %{PKG_TOP}/nwchemrc
-# NOTE: This is an automatically-generated file! (generated by the
-# %%{name} RPM). Any changes made here will be lost if the RPM is
-# uninstalled or upgraded.
-
-# data directory names must end with slash!
-NWCHEM_BASIS_LIBRARY %{_datadir}/%{name}/libraries/
-NWCHEM_NWPW_LIBRARY %{_datadir}/%{name}/libraryps/
-FFIELD amber
-AMBER_1 %{_datadir}/%{name}/amber_s/
-AMBER_2 %{_datadir}/%{name}/amber_q/
-AMBER_3 %{_datadir}/%{name}/amber_x/
-AMBER_4 %{_datadir}/%{name}/amber_u/
-SPCE %{_datadir}/%{name}/solvents/spce.rst
-CHARMM_s %{_datadir}/%{name}/charmm_s/
-CHARMM_x %{_datadir}/%{name}/charmm_x/
-EOF
-
-
-%install
-mkdir -p $RPM_BUILD_ROOT%{_sysconfdir}
-
-# *.bak files not allowed by rpmlint
-for file in `find %{PKG_TOP} -name "*.bak"`; do
-rm -f ${file}
-done
-
-# To avoid replicated code define a macro
-%global doinstall() \
-mkdir -p $RPM_BUILD_ROOT/$MPI_BIN; \
-install -p -m 755 %{PKG_TOP}/bin/%{NWCHEM_TARGET}/%{name}$MPI_SUFFIX $RPM_BUILD_ROOT/$MPI_BIN
-
-# install openmpi version
-%{_openmpi_load}
-%doinstall
-%{_openmpi_unload}
-
-# install mpich version
-%{mpich_load}
-%doinstall
-%{mpich_unload}
-
-mkdir -p $RPM_BUILD_ROOT%{_datadir}/%{name}
-
-cp -rp %{PKG_TOP}/src/data/* $RPM_BUILD_ROOT%{_datadir}/%{name}
-cp -rp %{PKG_TOP}/src/basis/libraries $RPM_BUILD_ROOT%{_datadir}/%{name}
-cp -rp %{PKG_TOP}/src/nwpw/libraryps $RPM_BUILD_ROOT%{_datadir}/%{name}
-rm -f $RPM_BUILD_ROOT%{_datadir}/%{name}/libraryps/{*MakeFile,*.fh,*.F,dependencies,include_stamp}
-
-# env scripts
-install -p -m 444 %{PKG_TOP}/*.*sh $RPM_BUILD_ROOT%{_datadir}/%{name}
-# /etc/nwchemrc not working globally anymore?
-install -p -m 444 %{PKG_TOP}/nwchemrc $RPM_BUILD_ROOT%{_datadir}/%{name}
-mkdir -p $RPM_BUILD_ROOT%{_sysconfdir}/profile.d
-install -p -m 444 %{PKG_TOP}/%{name}*.*sh $RPM_BUILD_ROOT%{_sysconfdir}/profile.d
-
-# To avoid: "Found '/tmp/rpmbuild/build/' in installed files; aborting"
-for file in `find %{PKG_TOP} -name "*.log"`; do
-%{__sed} -i "s|$RPM_BUILD_ROOT||g" ${file}
-done
-for file in `find %{PKG_TOP} -name "*.sh"`; do
-%{__sed} -i "s|$RPM_BUILD_ROOT||g" ${file}
-done
-
-
-%check
-export NWCHEM_TOP=%{PKG_TOP}
-export NWCHEM_TARGET=%{NWCHEM_TARGET}
-# data directory names must end with slash!
-export NWCHEM_BASIS_LIBRARY=$RPM_BUILD_ROOT%{_datadir}/%{name}/libraries/
-export NWCHEM_NWPW_LIBRARY=$RPM_BUILD_ROOT%{_datadir}/%{name}/libraryps/
-
-mv QA QA.orig.orig
-cp -rp QA.orig.orig QA.orig
-
-%if %{NWCHEM_TARGET} == LINUX
-%if 0%{?fedora} == 21
-# small_intchk (and more) hang on Fedora 21 i386? MD Jun 10 2014
-%{__sed} -i '/runtests.mpi.unix/d' QA.orig/doafewqmtests.mpi
-echo './runtests.mpi.unix procs $np h2o_bnl' >> QA.orig/doafewqmtests.mpi
-echo './runtests.mpi.unix procs $np h2o-response' >> QA.orig/doafewqmtests.mpi
-%endif
-%endif
-
-export NPROC=2 # test on 2 cores
-
-# To avoid replicated code define a macro
-%global docheck() \
-cp -rp QA.orig QA; \
-cd QA; \
-export LD_LIBRARY_PATH=${MPI_LIB}; \
-export PATH=${MPI_BIN}:${PATH}; \
-export MPIRUN_PATH=${MPI_BIN}/mpiexec; \
-export NWCHEM_EXECUTABLE=$NWCHEM_TOP/bin/$NWCHEM_TARGET/nwchem$MPI_SUFFIX; \
-time ./doafewqmtests.mpi ${NPROC} 2>&1 | tee ../doafewqmtests.mpi.${NPROC}$MPI_SUFFIX.log; \
-mv testoutputs ../testoutputs.doafewqmtests.mpi.${NPROC}$MPI_SUFFIX.log; \
-cd ..; \
-rm -rf QA
-
-# check openmpi version
-%{_openmpi_load}
-%docheck
-%{_openmpi_unload}
-
-# this will fail for mpich2 on el6 - mpd would need to be started ...
-# check mpich version
-%{mpich_load}
-%docheck
-%{mpich_unload}
-
-# restore QA
-mv QA.orig QA
-
-
-%files
-
-
-%files common
-%doc LICENSE*
-%{_datadir}/%{name}
-%config(noreplace) %{_sysconfdir}/profile.d/%{name}*.*sh
-
-
-%files openmpi
-%{_libdir}/openmpi%{?_opt_cc_suffix}/bin/%{name}_openmpi
-
-
-%files %{mpich}
-%{_libdir}/%{mpich}%{?_opt_cc_suffix}/bin/%{name}_%{mpich}
-
-
-%changelog
-* Sat Nov 15 2014 Marcin Dulak <Marcin.Dulak at gmail.com> - 6.5.26243-13
-- upstream update
-- MRCC_THEORY and NWCHEM_LONG_PATHS enabled
-- exclude aarch64
-- mpich3 on el6
-
-* Sun Aug 17 2014 Fedora Release Engineering <rel-eng at lists.fedoraproject.org> - 6.3.2-12
-- Rebuilt for https://fedoraproject.org/wiki/Fedora_21_22_Mass_Rebuild
-
-* Tue Jun 10 2014 Marcin Dulak <Marcin.Dulak at gmail.com> - 6.3.2-11
-- explicit Requires needed bug #1105509
-- excluding tests (hang on Fedora 21 i686)
-- added arm to ifarch (koji does: rpmbuild -bs --target arm --nodeps)
-
-* Sat Jun 07 2014 Fedora Release Engineering <rel-eng at lists.fedoraproject.org> - 6.3.2-10
-- Rebuilt for https://fedoraproject.org/wiki/Fedora_21_Mass_Rebuild
-
-* Tue Apr 8 2014 Marcin Dulak <Marcin.Dulak at gmail.com> 6.3.2-9
-- removed bundling of BLAS, LAPACK, GA
-
-* Tue Mar 18 2014 Björn Esser <bjoern.esser at gmail.com> - 6.3.2-8
-- rebuilt for mpich-3.1
-
-* Fri Feb 7 2014 Marcin Dulak <Marcin.Dulak at gmail.com> 6.3.2-7
-- exclude ppc64 on el6
-
-* Fri Feb 7 2014 Marcin Dulak <Marcin.Dulak at gmail.com> 6.3.2-6
-- common is noarch
-- LICENSE* in common
-- %%config(noreplace) %%{_sysconfdir}/profile.d/* + more explicit glob
-- shorten %%description and %%summary
-- use serial atlas (-lsatlas)
-- export BLAS_SIZE=4
-- fdupes removed: runs twice (for i686 and x86_64) and exchanges links on
- these two platforms, giving: BuildError: mismatch when analyzing ...
-
-* Sat Jan 25 2014 Marcin Dulak <Marcin.Dulak at gmail.com> 6.3.2-5
-- ExcludeArch: %%arm
-
-* Fri Jan 24 2014 Marcin Dulak <Marcin.Dulak at gmail.com> 6.3.2-4
-- the idea of %%optflags dropped, resulting executables were broken
-
-* Tue Jan 14 2014 Marcin Dulak <Marcin.Dulak at gmail.com> 6.3.2-3
-- https://bugzilla.redhat.com/show_bug.cgi?id=984605#c12: timestamps
-
-* Wed Nov 6 2013 Marcin Dulak <Marcin.Dulak at gmail.com> 6.3.2-2
-- update version
-- explicitly set ARMCI_NETWORK=SOCKETS for serial build
-- dependency on openssh-clients for serial build
-- use tatlas on Fedora >= 21
-- basis are now under src/basis/libraries
-
-* Wed Jul 10 2013 Marcin Dulak <Marcin.Dulak at gmail.com> 6.3.1-2
-- conform to http://fedoraproject.org/wiki/Packaging:MPI#Packaging_of_MPI_software
-
-* Wed Jul 10 2013 Marcin Dulak <Marcin.Dulak at gmail.com> 6.3.1-1
-- adopted for Fedora and EPEL
-- split into the main and data package
-
-* Mon Aug 13 2012 Marcin Dulak <Marcin.Dulak at fysik.dtu.dk> 6.1.1-1
-- restructured for build.opensuse.org and Fedora based on nwchem.spec
-
-* Sat Feb 4 2012 Marcin Dulak <Marcin.Dulak at gmail.com> 6.1-1
-- USE_NOFSCHECK set to True
-- src/data/* installed under %%{prefix}/share/%%{prgname}/data
-- contrib/python/Gnuplot.py excluded
-- scalapack build on Fedora (for some reason libscalapack.a not found on build.opensuse.org)
-- {doc,web} directories not in source anymore
-
-* Wed Dec 21 2011 Marcin Dulak <Marcin.Dulak at gmail.com> 6.1.pre6-1
-- allow pre releases to be built
-- fixed ga-5-0 configure problems on EL5 and openSUSE 11.3-12.1
-
-* Mon Oct 31 2011 Marcin Dulak <Marcin.Dulak at gmail.com> 6.0-1
-- initial version
diff --git a/sources b/sources
deleted file mode 100644
index c941166..0000000
--- a/sources
+++ /dev/null
@@ -1,2 +0,0 @@
-e4474ec3b56f43d97698311a4df72e0f Makefile_gcc4x8x9.patch
-39f4c5974367f47e08328f442833e0f9 Nwchem-6.5.revision26243-src.2014-09-10.tar.gz
--
cgit v0.10.2
>From 837ea138de652b3459b1b8f19edab3cbe00b5cb4 Mon Sep 17 00:00:00 2001
From: Till Maas <opensource at till.name>
Date: Fri, 2 Jan 2015 20:20:14 +0100
Subject: Revert "2014-12-20: Retired because of broken deps:"
This reverts commit 7dd2c29116a68f8ffeb221435027946562f5ad08.
diff --git a/.gitignore b/.gitignore
new file mode 100644
index 0000000..5b69c79
--- /dev/null
+++ b/.gitignore
@@ -0,0 +1,3 @@
+/Nwchem-6.3.revision2-src.2013-10-17.tar.gz
+/Makefile_gcc4x8x9.patch
+/Nwchem-6.5.revision26243-src.2014-09-10.tar.gz
diff --git a/dead.package b/dead.package
deleted file mode 100644
index 728432e..0000000
--- a/dead.package
+++ /dev/null
@@ -1,4 +0,0 @@
-2014-12-20: Retired because of broken deps:
-unresolved dependencies for nwchem-mpich2-6.3.2-11.el6.i686:
-nwchem-common = 0:6.3.2-11.el6
-
diff --git a/nwchem.spec b/nwchem.spec
new file mode 100644
index 0000000..e20a978
--- /dev/null
+++ b/nwchem.spec
@@ -0,0 +1,529 @@
+%global upstream_name Nwchem
+
+%{?!major_version: %global major_version 6.5}
+%{?!minor_version: %global minor_version 26243}
+%{?!posttag: %global posttag 2014-09-10}
+
+%ifarch %ix86 %arm arm
+%global make64_to_32 0
+%global NWCHEM_TARGET LINUX
+%endif
+%ifarch x86_64 aarch64
+%global make64_to_32 1
+%global NWCHEM_TARGET LINUX64
+# nwchem by default assumes that python is installed
+# under lib on a 64 bit machine
+%{?!USE_PYTHON64: %global USE_PYTHON64 1}
+%endif
+
+%if 0%{?el7}
+# Error: No Package found for openblas-devel on el7
+ExcludeArch: ppc64
+%endif
+%if 0%{?el6}
+# Error: No Package found for mpich2-devel on el6
+ExcludeArch: ppc64
+%endif
+
+# Global Arrays (part of Nwchem source) is FTBFS on ARM
+# https://bugzilla.redhat.com/show_bug.cgi?id=964424
+ExcludeArch: %arm
+ExcludeArch: aarch64
+
+%if 0%{?el6}
+%global mpich mpich
+%global mpich_load %_mpich_load
+%global mpich_unload %_mpich_unload
+%else
+%global mpich mpich
+%global mpich_load %_mpich_load
+%global mpich_unload %_mpich_unload
+%endif
+
+# static (a) or shared (so) libpython.*
+%global PYTHONLIBTYPE so
+
+%global BLASOPT -L%{_libdir} -lopenblas
+# from http://www.nwchem-sw.org forum:
+# BLAS_SIZE=4 is needed when the Blas library you are using have
+# 32-bit integer arguments (de facto default)
+%global BLAS_SIZE 4
+
+Name: nwchem
+Version: %{major_version}.%{minor_version}
+Release: 13%{?dist}
+Summary: Delivering High-Performance Computational Chemistry to Science
+
+License: ECL 2.0
+URL: http://www.nwchem-sw.org/
+# Nwchem changes naming convention of tarballs very often!
+Source0: http://www.nwchem-sw.org/images/%{upstream_name}-%{major_version}.revision%{minor_version}-src.%{posttag}.tar.gz
+Patch0: Makefile_gcc4x8x9.patch
+
+# https://fedoraproject.org/wiki/Packaging:Guidelines#Compiler_flags
+# One needs to patch gfortran/gcc makefiles in order to use
+# $RPM_OPT_FLAGS (= %%optflags), but an attempt resulted in broken
+# executables http://koji.fedoraproject.org/koji/taskinfo?taskID=6429073
+# even after removing the -Werror=format-security flag
+# https://bugzilla.redhat.com/show_bug.cgi?id=1037075
+
+
+%global PKG_TOP ${RPM_BUILD_DIR}/%{upstream_name}-%{major_version}.revision%{minor_version}-src.%{posttag}
+
+BuildRequires: time
+
+BuildRequires: python2-devel
+
+BuildRequires: gcc-gfortran
+
+BuildRequires: openblas-devel
+
+BuildRequires: libsysfs-devel
+BuildRequires: ncurses-devel
+BuildRequires: perl
+BuildRequires: readline-devel
+BuildRequires: tcsh
+BuildRequires: zlib-devel
+
+BuildRequires: openssh-clients
+
+Requires: openssh-clients
+Requires: %{name}-common = %{version}-%{release}
+
+
+%global nwchem_desc_base \
+NWChem aims to provide its users with computational chemistry tools that are\
+scalable both in their ability to treat large scientific computational\
+chemistry problems efficiently, and in their use of available parallel\
+computing resources from high-performance parallel supercomputers to\
+conventional workstation clusters.
+
+%global nwchem_desc_cite \
+Please cite the following reference when\
+publishing results obtained with NWChem:\
+M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma,\
+H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong,\
+"NWChem: a comprehensive and scalable open-source solution for\
+large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010)
+
+
+%description
+%{nwchem_desc_base}
+%{nwchem_desc_cite}
+
+There is currently no serial version built.
+
+
+%package openmpi
+Summary: %{upstream_name} - openmpi version
+BuildRequires: openmpi-devel
+BuildRequires: ga-openmpi-devel
+Requires: openmpi
+Requires: ga-openmpi
+Requires: %{name}-common = %{version}-%{release}
+
+%description openmpi
+%{nwchem_desc_base}
+%{nwchem_desc_cite}
+
+This package contains the openmpi version.
+
+
+%package %{mpich}
+Summary: %{upstream_name} - %{mpich} version
+BuildRequires: %{mpich}-devel
+BuildRequires: ga-%{mpich}-devel
+Requires: %{mpich}
+Requires: ga-%{mpich}
+Requires: %{name}-common = %{version}-%{release}
+
+%description %{mpich}
+%{nwchem_desc_base}
+%{nwchem_desc_cite}
+
+This package contains the %{mpich} version.
+
+
+%package common
+Summary: %{upstream_name} - common files
+BuildArch: noarch
+
+%description common
+%{nwchem_desc_base}
+%{nwchem_desc_cite}
+
+This package contains the data files.
+
+
+%prep
+%setup -q -n %{upstream_name}-%{major_version}.revision%{minor_version}-src.%{posttag}
+# gcc 4{8,9} patch
+%patch0 -p0
+# remove -march=native -mtune=native -mfpmath=sse: cause koji to fail with
+# f951: error: CPU you selected does not support x86-64 instruction set
+sed -e 's|-march=native||g' -i src/config/makefile.h
+sed -e 's|=native|=generic|g' -i src/config/makefile.h
+sed -e 's|-mfpmath=sse||g' -i src/config/makefile.h
+
+# remove bundling of BLAS/LAPACK
+rm -rf src/blas src/lapack
+sed -e 's|CORE_SUBDIRS_EXTRA +=.*|CORE_SUBDIRS_EXTRA +=|g' -i src/config/makefile.h
+sed -e 's|CORE_SUBDIRS_EXTRA =.*|CORE_SUBDIRS_EXTRA =|g' -i src/config/makefile.h
+sed -e 's|-llapack||g' -i src/config/makefile.h
+sed -e 's|-lblas||g' -i src/config/makefile.h
+
+# remove bundling of GA
+rm -rf src/tools
+sed -i "/^include.*makecoms\.h/d" src/GNUmakefile
+sed -i "/^include.*makemp\.h/d" src/GNUmakefile
+sed -i "/.*-C tools configure_ga$/d" src/GNUmakefile
+sed -i "s/NW_CORE_SUBDIRS = tools/NW_CORE_SUBDIRS =/" src/config/makefile.h
+sed -i "s|INCPATH =.*|INCPATH = -I\$(MPI_INCLUDE)|" src/config/makefile.h
+sed -i "s|-lga -larmci|-L\$(MPI_LIB) -lga -larmci|" src/config/makefile.h
+
+
+%build
+# base settings
+echo "# see http://www.nwchem-sw.org/index.php/Compiling_NWChem" > settings.sh
+echo export NWCHEM_TOP=%{PKG_TOP} >> settings.sh
+echo export NWCHEM_TARGET=%{NWCHEM_TARGET} >> settings.sh
+#
+echo export CC=gcc >> settings.sh
+echo export FC=gfortran >> settings.sh
+#
+echo export USE_NOFSCHECK=TRUE >> settings.sh
+echo export NWCHEM_FSCHECK=N >> settings.sh
+echo export LARGE_FILES=TRUE >> settings.sh
+echo export MRCC_THEORY=TRUE >> settings.sh
+echo export NWCHEM_LONG_PATHS=Y >> settings.sh
+#
+echo export PYTHONHOME=/usr >> settings.sh
+echo export PYTHONVERSION=%{python_version} >> settings.sh
+echo export PYTHONLIBTYPE=%{PYTHONLIBTYPE} >> settings.sh
+%if 0%{?USE_PYTHON64}
+echo export USE_PYTHON64=y >> settings.sh
+%endif
+echo export HAS_BLAS=yes >> settings.sh
+echo export BLASOPT="'%{BLASOPT}'" >> settings.sh
+echo export BLAS_SIZE="'%{BLAS_SIZE}'" >> settings.sh
+echo export MAKE='%{__make}' >> settings.sh
+echo '$MAKE nwchem_config NWCHEM_MODULES="all python" 2>&1 | tee ../make_nwchem_config.log' > make.sh
+%if 0%{?make64_to_32}
+echo '$MAKE 64_to_32 2>&1 | tee ../make_64_to_32.log' >> make.sh
+echo 'export MAKEOPTS="USE_64TO32=y"' >> make.sh
+%else
+echo 'export MAKEOPTS=""' >> make.sh
+%endif
+# final make (log of ~200MB, don't write it)
+echo '$MAKE ${MAKEOPTS} 2>&1' >> make.sh # | tee ../make.log' >> make.sh
+
+# Have to do off-root builds to be able to build many versions at once
+mv src src.orig
+
+# To avoid replicated code define a macro
+%global dobuild() \
+cd src; \
+cp -p ../settings.sh ../compile$MPI_SUFFIX.sh; \
+echo export LD_LIBRARY_PATH=$MPI_LIB >> ../compile$MPI_SUFFIX.sh; \
+echo export USE_MPI=y >> ../compile$MPI_SUFFIX.sh; \
+echo export USE_MPIF=y >> ../compile$MPI_SUFFIX.sh; \
+echo export USE_MPIF4=y >> ../compile$MPI_SUFFIX.sh; \
+echo export MPIEXEC=$MPI_BIN/mpiexec >> ../compile$MPI_SUFFIX.sh; \
+echo export MPI_LIB=$MPI_LIB >> ../compile$MPI_SUFFIX.sh; \
+echo export MPI_INCLUDE=$MPI_INCLUDE >> ../compile$MPI_SUFFIX.sh; \
+if [ "$MPI_SUFFIX" == "_openmpi" ] && [ -r "$MPI_LIB/libmpi_f90.so" ]; then echo export LIBMPI="'-lmpi -lmpi_f90 -lmpi_f77'" >> ../compile$MPI_SUFFIX.sh; fi; \
+if [ "$MPI_SUFFIX" == "_openmpi" ] && [ -r "$MPI_LIB/libmpi_usempi.so" ]; then echo export LIBMPI="'-lmpi -lmpi_usempi -lmpi_mpifh'" >> ../compile$MPI_SUFFIX.sh; fi; \
+if [ "$MPI_SUFFIX" == "_openmpi" ] && [ -r "$MPI_LIB/libmpi_usempif08.so" ]; then echo export LIBMPI="'-lmpi -lmpi_usempif08 -lmpi_mpifh'" >> ../compile$MPI_SUFFIX.sh; fi; \
+if [ "$MPI_SUFFIX" == "_mpich2" ]; then echo export LIBMPI='-lmpich' >> ../compile$MPI_SUFFIX.sh; fi; \
+if [ "$MPI_SUFFIX" == "_mpich" ]; then echo export LIBMPI='-lmpich' >> ../compile$MPI_SUFFIX.sh; fi; \
+cat ../make.sh >> ../compile$MPI_SUFFIX.sh; \
+%{__sed} -i "s|.log|$MPI_SUFFIX.log|g" ../compile$MPI_SUFFIX.sh; \
+cat ../compile$MPI_SUFFIX.sh; \
+sh ../compile$MPI_SUFFIX.sh; \
+mv ../bin/%{NWCHEM_TARGET}/%{name} ../bin/%{NWCHEM_TARGET}/%{name}$MPI_SUFFIX; \
+NWCHEM_TARGET=%{NWCHEM_TARGET} NWCHEM_TOP=%{PKG_TOP} %{__make} clean; \
+cd ..
+
+# build openmpi version
+cp -rp src.orig src
+%{_openmpi_load}
+%dobuild
+%{_openmpi_unload}
+rm -rf src
+
+cp -rp src.orig src
+# build mpich version
+%{mpich_load}
+%dobuild
+%{mpich_unload}
+# leave last src build for debuginfo
+
+rm -f make.sh settings.sh
+
+cat <<EOF > %{PKG_TOP}/%{name}.sh
+# NOTE: This is an automatically-generated file! (generated by the
+# %%{name} RPM). Any changes made here will be lost if the RPM is
+# uninstalled or upgraded.
+
+# must end with slash!
+PA=%{_datadir}/%{name}/libraries/
+
+case \$NWCHEM_BASIS_LIBRARY in
+*\${PA}*);;
+*?*) NWCHEM_BASIS_LIBRARY=\${PA}:\${NWCHEM_BASIS_LIBRARY};;
+*) NWCHEM_BASIS_LIBRARY=\${PA};;
+esac
+export NWCHEM_BASIS_LIBRARY
+
+# must end with slash!
+PA=%{_datadir}/%{name}/libraryps/
+
+case \$NWCHEM_NWPW_LIBRARY in
+*\${PA}*);;
+*?*) NWCHEM_NWPW_LIBRARY=\${PA}:\${NWCHEM_NWPW_LIBRARY};;
+*) NWCHEM_NWPW_LIBRARY=\${PA};;
+esac
+export NWCHEM_NWPW_LIBRARY
+
+EOF
+
+cat <<EOF > %{PKG_TOP}/%{name}.csh
+# NOTE: This is an automatically-generated file! (generated by the
+# %%{name} RPM). Any changes made here will be lost if the RPM is
+# uninstalled or upgraded.
+
+# must end with slash!
+set PA=%{_datadir}/%{name}/libraries/
+
+if (\$?NWCHEM_BASIS_LIBRARY) then
+if ("\$NWCHEM_BASIS_LIBRARY" !~ *\${PA}*) then
+ setenv NWCHEM_BASIS_LIBRARY \${PA}:\${NWCHEM_BASIS_LIBRARY}
+endif
+else
+setenv NWCHEM_BASIS_LIBRARY \${PA}
+endif
+
+unset PA
+
+# must end with slash!
+set PA=%{_datadir}/%{name}/libraryps/
+
+if (\$?NWCHEM_NWPW_LIBRARY) then
+if ("\$NWCHEM_NWPW_LIBRARY" !~ *\${PA}*) then
+ setenv NWCHEM_NWPW_LIBRARY \${PA}:\${NWCHEM_NWPW_LIBRARY}
+endif
+else
+setenv NWCHEM_NWPW_LIBRARY \${PA}
+endif
+
+unset PA
+EOF
+
+# create /etc/nwchemrc
+cat <<EOF > %{PKG_TOP}/nwchemrc
+# NOTE: This is an automatically-generated file! (generated by the
+# %%{name} RPM). Any changes made here will be lost if the RPM is
+# uninstalled or upgraded.
+
+# data directory names must end with slash!
+NWCHEM_BASIS_LIBRARY %{_datadir}/%{name}/libraries/
+NWCHEM_NWPW_LIBRARY %{_datadir}/%{name}/libraryps/
+FFIELD amber
+AMBER_1 %{_datadir}/%{name}/amber_s/
+AMBER_2 %{_datadir}/%{name}/amber_q/
+AMBER_3 %{_datadir}/%{name}/amber_x/
+AMBER_4 %{_datadir}/%{name}/amber_u/
+SPCE %{_datadir}/%{name}/solvents/spce.rst
+CHARMM_s %{_datadir}/%{name}/charmm_s/
+CHARMM_x %{_datadir}/%{name}/charmm_x/
+EOF
+
+
+%install
+mkdir -p $RPM_BUILD_ROOT%{_sysconfdir}
+
+# *.bak files not allowed by rpmlint
+for file in `find %{PKG_TOP} -name "*.bak"`; do
+rm -f ${file}
+done
+
+# To avoid replicated code define a macro
+%global doinstall() \
+mkdir -p $RPM_BUILD_ROOT/$MPI_BIN; \
+install -p -m 755 %{PKG_TOP}/bin/%{NWCHEM_TARGET}/%{name}$MPI_SUFFIX $RPM_BUILD_ROOT/$MPI_BIN
+
+# install openmpi version
+%{_openmpi_load}
+%doinstall
+%{_openmpi_unload}
+
+# install mpich version
+%{mpich_load}
+%doinstall
+%{mpich_unload}
+
+mkdir -p $RPM_BUILD_ROOT%{_datadir}/%{name}
+
+cp -rp %{PKG_TOP}/src/data/* $RPM_BUILD_ROOT%{_datadir}/%{name}
+cp -rp %{PKG_TOP}/src/basis/libraries $RPM_BUILD_ROOT%{_datadir}/%{name}
+cp -rp %{PKG_TOP}/src/nwpw/libraryps $RPM_BUILD_ROOT%{_datadir}/%{name}
+rm -f $RPM_BUILD_ROOT%{_datadir}/%{name}/libraryps/{*MakeFile,*.fh,*.F,dependencies,include_stamp}
+
+# env scripts
+install -p -m 444 %{PKG_TOP}/*.*sh $RPM_BUILD_ROOT%{_datadir}/%{name}
+# /etc/nwchemrc not working globally anymore?
+install -p -m 444 %{PKG_TOP}/nwchemrc $RPM_BUILD_ROOT%{_datadir}/%{name}
+mkdir -p $RPM_BUILD_ROOT%{_sysconfdir}/profile.d
+install -p -m 444 %{PKG_TOP}/%{name}*.*sh $RPM_BUILD_ROOT%{_sysconfdir}/profile.d
+
+# To avoid: "Found '/tmp/rpmbuild/build/' in installed files; aborting"
+for file in `find %{PKG_TOP} -name "*.log"`; do
+%{__sed} -i "s|$RPM_BUILD_ROOT||g" ${file}
+done
+for file in `find %{PKG_TOP} -name "*.sh"`; do
+%{__sed} -i "s|$RPM_BUILD_ROOT||g" ${file}
+done
+
+
+%check
+export NWCHEM_TOP=%{PKG_TOP}
+export NWCHEM_TARGET=%{NWCHEM_TARGET}
+# data directory names must end with slash!
+export NWCHEM_BASIS_LIBRARY=$RPM_BUILD_ROOT%{_datadir}/%{name}/libraries/
+export NWCHEM_NWPW_LIBRARY=$RPM_BUILD_ROOT%{_datadir}/%{name}/libraryps/
+
+mv QA QA.orig.orig
+cp -rp QA.orig.orig QA.orig
+
+%if %{NWCHEM_TARGET} == LINUX
+%if 0%{?fedora} == 21
+# small_intchk (and more) hang on Fedora 21 i386? MD Jun 10 2014
+%{__sed} -i '/runtests.mpi.unix/d' QA.orig/doafewqmtests.mpi
+echo './runtests.mpi.unix procs $np h2o_bnl' >> QA.orig/doafewqmtests.mpi
+echo './runtests.mpi.unix procs $np h2o-response' >> QA.orig/doafewqmtests.mpi
+%endif
+%endif
+
+export NPROC=2 # test on 2 cores
+
+# To avoid replicated code define a macro
+%global docheck() \
+cp -rp QA.orig QA; \
+cd QA; \
+export LD_LIBRARY_PATH=${MPI_LIB}; \
+export PATH=${MPI_BIN}:${PATH}; \
+export MPIRUN_PATH=${MPI_BIN}/mpiexec; \
+export NWCHEM_EXECUTABLE=$NWCHEM_TOP/bin/$NWCHEM_TARGET/nwchem$MPI_SUFFIX; \
+time ./doafewqmtests.mpi ${NPROC} 2>&1 | tee ../doafewqmtests.mpi.${NPROC}$MPI_SUFFIX.log; \
+mv testoutputs ../testoutputs.doafewqmtests.mpi.${NPROC}$MPI_SUFFIX.log; \
+cd ..; \
+rm -rf QA
+
+# check openmpi version
+%{_openmpi_load}
+%docheck
+%{_openmpi_unload}
+
+# this will fail for mpich2 on el6 - mpd would need to be started ...
+# check mpich version
+%{mpich_load}
+%docheck
+%{mpich_unload}
+
+# restore QA
+mv QA.orig QA
+
+
+%files
+
+
+%files common
+%doc LICENSE*
+%{_datadir}/%{name}
+%config(noreplace) %{_sysconfdir}/profile.d/%{name}*.*sh
+
+
+%files openmpi
+%{_libdir}/openmpi%{?_opt_cc_suffix}/bin/%{name}_openmpi
+
+
+%files %{mpich}
+%{_libdir}/%{mpich}%{?_opt_cc_suffix}/bin/%{name}_%{mpich}
+
+
+%changelog
+* Sat Nov 15 2014 Marcin Dulak <Marcin.Dulak at gmail.com> - 6.5.26243-13
+- upstream update
+- MRCC_THEORY and NWCHEM_LONG_PATHS enabled
+- exclude aarch64
+- mpich3 on el6
+
+* Sun Aug 17 2014 Fedora Release Engineering <rel-eng at lists.fedoraproject.org> - 6.3.2-12
+- Rebuilt for https://fedoraproject.org/wiki/Fedora_21_22_Mass_Rebuild
+
+* Tue Jun 10 2014 Marcin Dulak <Marcin.Dulak at gmail.com> - 6.3.2-11
+- explicit Requires needed bug #1105509
+- excluding tests (hang on Fedora 21 i686)
+- added arm to ifarch (koji does: rpmbuild -bs --target arm --nodeps)
+
+* Sat Jun 07 2014 Fedora Release Engineering <rel-eng at lists.fedoraproject.org> - 6.3.2-10
+- Rebuilt for https://fedoraproject.org/wiki/Fedora_21_Mass_Rebuild
+
+* Tue Apr 8 2014 Marcin Dulak <Marcin.Dulak at gmail.com> 6.3.2-9
+- removed bundling of BLAS, LAPACK, GA
+
+* Tue Mar 18 2014 Björn Esser <bjoern.esser at gmail.com> - 6.3.2-8
+- rebuilt for mpich-3.1
+
+* Fri Feb 7 2014 Marcin Dulak <Marcin.Dulak at gmail.com> 6.3.2-7
+- exclude ppc64 on el6
+
+* Fri Feb 7 2014 Marcin Dulak <Marcin.Dulak at gmail.com> 6.3.2-6
+- common is noarch
+- LICENSE* in common
+- %%config(noreplace) %%{_sysconfdir}/profile.d/* + more explicit glob
+- shorten %%description and %%summary
+- use serial atlas (-lsatlas)
+- export BLAS_SIZE=4
+- fdupes removed: runs twice (for i686 and x86_64) and exchanges links on
+ these two platforms, giving: BuildError: mismatch when analyzing ...
+
+* Sat Jan 25 2014 Marcin Dulak <Marcin.Dulak at gmail.com> 6.3.2-5
+- ExcludeArch: %%arm
+
+* Fri Jan 24 2014 Marcin Dulak <Marcin.Dulak at gmail.com> 6.3.2-4
+- the idea of %%optflags dropped, resulting executables were broken
+
+* Tue Jan 14 2014 Marcin Dulak <Marcin.Dulak at gmail.com> 6.3.2-3
+- https://bugzilla.redhat.com/show_bug.cgi?id=984605#c12: timestamps
+
+* Wed Nov 6 2013 Marcin Dulak <Marcin.Dulak at gmail.com> 6.3.2-2
+- update version
+- explicitly set ARMCI_NETWORK=SOCKETS for serial build
+- dependency on openssh-clients for serial build
+- use tatlas on Fedora >= 21
+- basis are now under src/basis/libraries
+
+* Wed Jul 10 2013 Marcin Dulak <Marcin.Dulak at gmail.com> 6.3.1-2
+- conform to http://fedoraproject.org/wiki/Packaging:MPI#Packaging_of_MPI_software
+
+* Wed Jul 10 2013 Marcin Dulak <Marcin.Dulak at gmail.com> 6.3.1-1
+- adopted for Fedora and EPEL
+- split into the main and data package
+
+* Mon Aug 13 2012 Marcin Dulak <Marcin.Dulak at fysik.dtu.dk> 6.1.1-1
+- restructured for build.opensuse.org and Fedora based on nwchem.spec
+
+* Sat Feb 4 2012 Marcin Dulak <Marcin.Dulak at gmail.com> 6.1-1
+- USE_NOFSCHECK set to True
+- src/data/* installed under %%{prefix}/share/%%{prgname}/data
+- contrib/python/Gnuplot.py excluded
+- scalapack build on Fedora (for some reason libscalapack.a not found on build.opensuse.org)
+- {doc,web} directories not in source anymore
+
+* Wed Dec 21 2011 Marcin Dulak <Marcin.Dulak at gmail.com> 6.1.pre6-1
+- allow pre releases to be built
+- fixed ga-5-0 configure problems on EL5 and openSUSE 11.3-12.1
+
+* Mon Oct 31 2011 Marcin Dulak <Marcin.Dulak at gmail.com> 6.0-1
+- initial version
diff --git a/sources b/sources
new file mode 100644
index 0000000..c941166
--- /dev/null
+++ b/sources
@@ -0,0 +1,2 @@
+e4474ec3b56f43d97698311a4df72e0f Makefile_gcc4x8x9.patch
+39f4c5974367f47e08328f442833e0f9 Nwchem-6.5.revision26243-src.2014-09-10.tar.gz
--
cgit v0.10.2
http://pkgs.fedoraproject.org/cgit/nwchem.git/commit/?h=f21&id=808fa9b536ab22463c5e4e1c7fcfa9052892faa9
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