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HvD: Adding the spec file I used to generate the RPM for Imperial College
London. I have included some notes on what I learned about how this RPM stuff works. Hopefully that will save us some hours work if need to generate one of these things again some time in the future.
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Huub Van Dam
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contrib/rpm_spec_file/nwchem-6-5.spec
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contrib/rpm_spec_file/nwchem-6-5.spec
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# NWChem SPEC file
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# ================
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#
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# This spec file was created for a tutorial at Imperial College London. On
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# the training machines at the site no compilers nor MPI commands were available
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# requiring the generation of an RPM that installs mpirun (from OpenMPI) and
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# nwchem (the patches NWChem 6.5 release). Advice was obtained from David Brown
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# of EMSL operations team, in addition information was found online at:
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#
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# http://www.rpm.org/max-rpm/ch-rpm-build.html
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# http://www.ibm.com/developerworks/library/l-rpm1/
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#
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# The process starts by creating the following directory structure:
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#
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# ~/rpmbuild -- the top-level directory for the rpmbuild tool
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# ~/rpmbuild/BUILD -- the directory where stuff is compiled
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# ~/rpmbuild/BUILDROOT -- the RPM contents stage area
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# ~/rpmbuild/RPMS -- the directory for the binary .rpm files
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# ~/rpmbuild/SOURCES -- the directory for source code .tar.gz files
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# ~/rpmbuild/SPECS -- the RPM specifications directory
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# ~/rpmbuild/SRPMS -- the directory for the sources .rpm files
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#
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# The SPECS directory is where this file and other files like it live.
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# A .spec file contains a number of sections most of which are labeled
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# %<name> where <name> indicates a particular function/purpose. The first
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# section is the preamble which does not have a particular name. The preamble
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# sets a number of variables that say something about the RPM, things like
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# the name of the code, the version number, the names of the source code tar
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# files, etc.
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#
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# The labeled sections start of with %description which provides a few lines
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# of information about the code.
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#
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# %prep lists the commands that are needed to put the source code in the right
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# place. The %setup macro can automate most of this. The first %setup is applied
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# to Source0 from the preamble, the next %setup to Source1, etc.
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#
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# %build contains a shell script (using Bash) that compiles the code. The
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# script launches in the directory containing the source code from Source0. In
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# this particular case we needed to compile OpenMPI (with a specific --prefix)
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#first so we could build NWChem with MPI, then we build NWChem, and then we
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# build OpenMPI again but this time to generate an mpirun executable that will
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# be installed on the target machine (i.e. with the default --prefix).
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#
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# %install is the tricky part as this script installs the RPM on the target
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# machine, but is also used to collect all the files that will be rolled up
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# into the RPM. When the RPM is generated this script is launched in the
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# directory containing Source0, on the target machine it is launched in the
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# unpacked RPM directory. The way I got this to work was to have the %build
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# script create a structure of files within the nwchem-6.5 build directory
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# that matches the installation directory structure on the target machine.
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# Note that $RPM_BUILD_ROOT/usr/local are replaced by the rpmbuild and rpm
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# commands with locations that are particular to the RPM generation and RPM
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# installation process. Potentially these replacements are different at the
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# installation time depending on user specified flags on the rpm command line.
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# Unfortunately the publically available documentation is extremely sketchy
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# on what the expectations for file names are during RPM generation and RPM
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# installation (most documentation simply states "make install" as the
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# install script which is as good as useless). Hence most of what I did here is
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# based on guess work.
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#
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# %files must contain a list of all files (or directories) that will be included
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# in the RPM. If a file is not listed it will not be included.
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#
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# To generate the RPM run:
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#
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# cd ~/rpmbuild
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# rpmbuild -ba SPECS/nwchem-6-5.spec
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#
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# If something did not work then running this command again will start over
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# from scratch. Using the --short-circuit flag allows you to skip prior steps
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# and skip directly to the -b<step> build step. E.g. rpmbuild --short-circuit
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# -bi skips directly to the %install step. The rpmbuild command creates the
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# .rpm file in the RPMS directory.
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#
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# On the target machine use:
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#
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# rpm -i nwchem-6.5-1.el6.x86_64.rpm
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#
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# to install the code.
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#
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# Hopefully these brief notes provide a leg up the next time we need to roll
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# an RPM.
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#
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# Huub van Dam, April 01, 2015
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#
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#
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# === Start ===
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#
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# This is a spec file for compiling an RPM for NWChem-6.5 including dependencies
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# like OpenMPI and Global Arrays. Of course the various components have their
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# own legacy build systems. So we just want to run a bunch of commands and
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# tar-up some resulting executables. The fewer assumptions are made what is
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# where the better.
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#
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Name: nwchem
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Version: 6.5
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Release: 1%{?dist}
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Summary: Parallel Ab-Initio Quantum Chemistry Code
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Group: Applications/Scientific
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License: Various: NWChem: ECL2.0; Global Arrays: OpenSource; OpenMPI: New BSD
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URL: http://www.nwchem-sw.org
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Source0: nwchem-6.5.tar.gz
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Source1: openmpi-1.8.4.tar.gz
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BuildRoot: %(mktemp -ud %{_tmppath}/%{name}-%{version}-%{release}-XXXXXX)
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BuildRequires: gcc == 4.4.7
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%description
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NWChem parallel ab-initio quantum chemistry code targetting computer systems. \
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For more details see: http://www.nwchem-sw.org
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%prep
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%setup
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%setup -T -D -b 1
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%build
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cd ..
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export BUILD_DIR=`pwd`
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export MRCC_METHODS=y
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export EACCSD=y
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export IPCCSD=y
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export BLASOPT=" "
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export NWCHEM_MODULES="all python"
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export ARMCI_NETWORK=MPI-TS
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# Someone added a -pthread flag to gcc in mpicc which loads libpthread through
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# a non-standard back door. So we now need to explicitly say what we need
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# including libpthread as we cannot infer the right information from
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# "mpicc -show" as we cannot know about these non-standard compiler flags.
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export LIBMPI="-L/people/d3y133/rpmbuild/BUILD/lib -lmpi_usempi -lmpi_mpifh -lmpi -lopen-rte -lopen-pal -lm -lnuma -ldl -lrt -lutil -lpthread"
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export SLURMOPT=" "
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env | sort
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echo "Building in " `pwd`
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echo "Directory structure"
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ls -l
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# Build OpenMPI so we can use it to compile NWChem
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cd openmpi-1.8.4
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./configure --without-verbs --disable-mpi-profile --disable-shared --enable-static --disable-java --disable-mca-dso --disable-vt --disable-libompitrace --without-slurm --without-loadleveler --prefix=$BUILD_DIR
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make all
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make install
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cd ..
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export PATH=$BUILD_DIR/bin:$PATH
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# Build NWChem using OpenMPI mpif90, mpicc, etc.
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cd nwchem-6.5
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./contrib/distro-tools/build_nwchem
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echo "=== done building nwchem ==="
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cp -a bin/LINUX64/nwchem bin
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mkdir -p lib/basis
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cp -a src/basis/libraries lib/basis
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cp -a src/nwpw/libraryps lib/basis
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cp -a src/data lib/ff
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cd ..
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# Rebuild OpenMPI for the target machine as we need mpirun to run NWChem
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echo "current directory" `pwd`
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ls -l
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cd openmpi-1.8.4
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make clean
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./configure --disable-mpi-profile --disable-shared --enable-static --disable-java --disable-mca-dso --disable-vt --disable-libompitrace --without-slurm --without-loadleveler --without-verbs
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make all
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cd ..
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cp -a openmpi-1.8.4/orte/tools/orterun/orterun nwchem-6.5/bin/mpirun
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mkdir -p nwchem-6.5/share/openmpi
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cp -a openmpi-1.8.4/orte/tools/orterun/help-orterun.txt nwchem-6.5/share/openmpi
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cp -a openmpi-1.8.4/opal/runtime/help-opal-runtime.txt nwchem-6.5/share/openmpi
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%install
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echo "Build root = " %{buildroot}
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echo "RPM_BUILD_ROOT = " $RPM_BUILD_ROOT
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pwd; env
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mkdir -p $RPM_BUILD_ROOT/usr/local/bin
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cp bin/nwchem $RPM_BUILD_ROOT/usr/local/bin
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cp bin/mpirun $RPM_BUILD_ROOT/usr/local/bin
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mkdir -p $RPM_BUILD_ROOT/usr/local/lib
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cp -a lib/basis $RPM_BUILD_ROOT/usr/local/lib
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cp -a lib/ff $RPM_BUILD_ROOT/usr/local/lib
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mkdir -p $RPM_BUILD_ROOT/usr/local/share/openmpi
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cp -a share/openmpi/help-orterun.txt $RPM_BUILD_ROOT/usr/local/share/openmpi
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cp -a share/openmpi/help-opal-runtime.txt $RPM_BUILD_ROOT/usr/local/share/openmpi
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mkdir -p $RPM_BUILD_ROOT/etc
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cp -a etc/nwchemrc $RPM_BUILD_ROOT/etc/nwchemrc
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%clean
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rm -rf %{buildroot}
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%files
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%defattr(-,root,root,-)
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/usr/local/bin/mpirun
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/usr/local/bin/nwchem
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/usr/local/lib/basis
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/usr/local/lib/ff
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/usr/local/share/openmpi
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%config /etc/nwchemrc
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%changelog
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