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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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