Overview

File mpqc.spec of Package mpqc

#
# spec file for package mpqc
#
# This file and all modifications and additions to the pristine
# package are under the same license as the package itself.
#



Name:           mpqc
Version:        2.3.1
Release:        1
License:        GPL-2.0+
%define         libname libsc7
Summary:        Massively Parallel Quantum Chemistry program
Url:            http://www.mpqc.org/
Group:          Sciences/Chemistry
Source:         %name-%version.tar.bz2
Source1:        %name-rpmlintrc
# PATCH-MISSING-TAG -- See http://en.opensuse.org/Packaging/Patches
Patch07:        07_amd64_configure.patch
# PATCH-MISSING-TAG -- See http://en.opensuse.org/Packaging/Patches
Patch09:        09_build_docdir.patch
# PATCH-MISSING-TAG -- See http://en.opensuse.org/Packaging/Patches
Patch10:        10_distclean.patch
# PATCH-MISSING-TAG -- See http://en.opensuse.org/Packaging/Patches
Patch11:        11_ld_as_needed.patch
# PATCH-MISSING-TAG -- See http://en.opensuse.org/Packaging/Patches
Patch12:        12_sh4_build_fix.patch
# PATCH-MISSING-TAG -- See http://en.opensuse.org/Packaging/Patches
Patch14:        14_sc-config_sclibs.patch
# PATCH-MISSING-TAG -- See http://en.opensuse.org/Packaging/Patches
Patch15:        15_sc_config_omit_external_libs.patch
# PATCH-MISSING-TAG -- See http://en.opensuse.org/Packaging/Patches
Patch16:        16_format-security.patch
BuildRequires:  bison
BuildRequires:  blas
BuildRequires:  doxygen
BuildRequires:  flex
BuildRequires:  gcc-c++
BuildRequires:  gcc-fortran
BuildRequires:  lapack-devel
BuildRequires:  cblas-devel
BuildRequires:  tk
Requires:       %libname = %{version}
Requires:       libsc-data = %version
Conflicts:      %name-openmpi
%if 0%{?suse_version} < 1030
BuildRequires:  openmpi
%else
BuildRequires:  openmpi-devel
%endif
BuildRoot:      %{_tmppath}/%{name}-%{version}-build

%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.

If you want to use this program on a distributed (parallel) network, you'll
also have to install the libmpich package.

%package -n molrender
Summary:        Graphical molecular rendering program
Group:          Sciences/Chemistry
Requires:       %libname = %version

%description -n molrender
This package graphically renders 3D molecules based on the output of
computational chemistry packages like mpqc.

%package -n %libname
Summary:        Main libraries for %name
Group:          System/Libraries
Recommends:     libsc-data = %version

%description -n %{libname}
This package contains the library needed to run programs dynamically linked
with %libname, the scientific computing toolkit, based on mpqc computational
chemistry package from Sandia Labs.

%package -n libsc-devel
Summary:        Development library files for %name
Group:          Development/C++
Requires:       %libname = %version

%description -n libsc-devel
This package contains the library files needed to compile programs dynamically
linked with %libname, the scientific computing toolkit, based on mpqc
computational chemistry package from Sandia Labs.

%package openmpi
Summary:        OpenMPI Version of the Massively Parallel Quantum Chemistry Program
Group:          Sciences/Chemistry
Requires:       %libname = %version
Conflicts:      %name

%description openmpi
The Massively Parallel Quantum Chemistry Program (MPQC) is an ab-inito quantum
chemistry program.  It is especially designed to compute molecules in a highly
parallelized fashion.

This package contains an OpenMPI version.

%package -n libsc-data
Summary:        Basis Set and Atom Data for MPQC
Group:          Sciences/Chemistry
Requires:       %libname = %version

%description -n libsc-data
This package includes the basis set and atom data for MPQC, the MAssively Parallel
Quantum Chemistry Program.

%prep
%setup -q
%patch07 -p1
%patch09 -p1
%patch10 -p1
%patch11 -p1
%patch12 -p1
%patch14 -p1
%patch15 -p1
%patch16 -p1

%build
%configure --enable-production \
           --with-sc-includedir=%{_includedir}/sc \
           --enable-shared \
           --disable-static \
%ifarch %ix86 ppc s390
           --disable-parallel \
           --disable-threads \
%else
           --enable-parallel \
           --enable-threads \
%endif
           --with-cxx=%{_bindir}/g++ \
           --with-cc=%{_bindir}/gcc \
           --with-f77=%{_bindir}/gfortran \
           --with-sc-datadir=%{_datadir}/%{name}
make  %{?_smp_mflags}
sed -i "s|includedir=/usr/include|includedir=%{_includedir}/%libname|g" bin/sc-config

%install
make install install_devel prefix=%{buildroot}%{_prefix} scdatadir=%{buildroot}%{_datadir}/mpqc includedir=%{buildroot}%{_includedir}/sc bindir=%{buildroot}%{_bindir} libdir=%{buildroot}%{_libdir}
rm %{buildroot}%{_libdir}/*.la
# install examples
mkdir -p %{buildroot}%{_defaultdocdir}/%{name}/examples
install -m644 src/bin/mpqc/validate/input/* %{buildroot}%{_defaultdocdir}/%{name}/examples/
install -m644 COPYING CITATION LICENSE README %{buildroot}%{_defaultdocdir}/%{name}/
# header is incorrect
pushd %{buildroot}%{_bindir}
for file in chkmpqcout sc-mkf77sym; do
		tail -n +4 $file > $file.new
		chmod 755 $file
		echo "#!%{_bindir}/perl" > $file
		cat $file.new >> $file
		rm $file.new
		chmod 755 $file
done
popd
pushd %{buildroot}%{_mandir}/man3/
for file in _home_abuild_rpmbuild_BUILD_%{name}-%{version}* ; do
  mv -v $file ${file/_home_abuild_rpmbuild_BUILD_%{name}-%{version}/}
done
popd
test -f %{buildroot}%{_defaultdocdir}/%{name}/examples/mp2/Makefile && rm %{buildroot}%{_defaultdocdir}/%{name}/examples/mp2/Makefile

%clean
rm -rf %{buildroot}

%post -n %libname -p /sbin/ldconfig
%postun -n %libname -p /sbin/ldconfig

%files
%defattr(-,root,root)
%doc %{_defaultdocdir}/%{name}
%{_bindir}/mpqc
%{_bindir}/mpqcrun
%{_bindir}/ccarun
%{_bindir}/chkmpqcout
%{_datadir}/mpqc
%{_mandir}/man1/*
%{_mandir}/man3/*
%exclude %{_datadir}/mpqc/basis
%exclude %{_datadir}/mpqc/atominfo.kv
%exclude %{_datadir}/mpqc/magic
%exclude %{_mandir}/man3/sc*
%exclude %{_mandir}/man1/molrender*

%files -n %{libname}
%defattr(-,root,root)
%{_libdir}/lib*.so.*

%files -n libsc-data
%defattr(-,root,root)
%{_datadir}/mpqc/basis/
%{_datadir}/mpqc/atominfo.kv
%{_datadir}/mpqc/magic

%files -n libsc-devel
%defattr(-,root,root)
%{_bindir}/sc*
%{_mandir}/man3/sc*
%{_libdir}/lib*.so
%{_includedir}/sc

%files -n molrender
%defattr(-,root,root)
%{_bindir}/molrender
%{_bindir}/tkmolrender
%{_mandir}/man1/molrender*

%changelog
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