Name: towhee Version: 6.2.12 Release: 1%{?dist} Summary: A Monte Carlo molecular simulation code Group: Applications/Engineering License: GPLv2+ URL: http://towhee.sourceforge.net/ Source0: http://downloads.sourceforge.net/%{name}/%{name}-%{version}.tar.gz BuildRoot: %(mktemp -ud %{_tmppath}/%{name}-%{version}-%{release}-XXXXXX) Requires: towhee-common = %{version}-%{release} # Bug 502883 # Error: operand out of range (0x0000000000008008 is not between 0xffffffffffff8000 and 0x0000000000007fff) # -mminimal-toc doesn't help ExcludeArch: ppc64 BuildRequires: gcc-gfortran BuildRequires: openmpi-devel BuildRequires: mpich2-devel %description Towhee is a Monte Carlo molecular simulation code originally designed for the prediction of fluid phase equilibria using atom-based force fields and the Gibbs ensemble with particular attention paid to algorithms addressing molecule conformation sampling. The code has subsequently been extended to several ensembles, many different force fields, and solid (or at least porous) phases. This package contains binaries for serial operation and the utilities. N.B. Due to some general names the utilities have a towhee- prefix, e.g. analyse_movie is now towhee-analyse_movie. %package openmpi Summary: Towhee, Open MPI version Group: Applications/Engineering Requires: towhee-common = %{version}-%{release} Obsoletes: towhee-mpi < %{version}-%{release} Provides: towhee-mpi = %{version}-%{release} Requires: openmpi %description openmpi This package contains MPI enabled binaries of Towhee, compiled against Open MPI. If you want the analysis tools, install the towhee package. %package mpich2 Summary: Towhee, MPICH2 version Group: Applications/Engineering Requires: towhee-common = %{version}-%{release} Requires: mpich2 %description mpich2 This package contains MPI enabled binaries of Towhee, compiled against MPICH2. If you want the analysis tools, install the towhee package. %package common Summary: Towhee common files Group: Applications/Engineering # So that the package gets removed with the binaries Requires: %{name} = %{version}-%{release} BuildArch: noarch %description common This package contains files needed for operation of Towhee. %package doc Summary: Towhee manual Group: Applications/Engineering BuildArch: noarch %description doc This package contains the HTML manual for Towhee. %package examples Summary: Towhee examples Group: Applications/Engineering BuildArch: noarch %description examples This package contains examples for Towhee operation. %prep %setup -q # Fix Force field locations in examples for file in Examples/*/towhee_input; do sed "s|/towheebase/ForceFields|%{_datadir}/%{name}/ForceFields|g" $file > $file.new && \ touch -r $file $file.new && \ mv $file.new $file done %build ## Build the main binaries # Use gfortran, not g77. export F77=gfortran ## Build serial version mkdir nompi cd nompi ln -s ../configure . %configure make %{?_smp_mflags} # Utilities cd Utils make %{?_smp_mflags} cd .. cd .. ## Build parallel versions # Use mpif90 to build export F77=mpif90 %{_openmpi_load} mkdir openmpi cd openmpi ln -s ../configure . %configure --enable-mpi --program-suffix=${MPI_SUFFIX} make %{?_smp_mflags} cd .. %{_openmpi_unload} %{_mpich2_load} mkdir mpich2 cd mpich2 ln -s ../configure . %configure --enable-mpi --program-suffix=${MPI_SUFFIX} make %{?_smp_mflags} cd .. %{_mpich2_unload} %install rm -rf %{buildroot} # Install binaries make -C openmpi install DESTDIR=%{buildroot} bindir=%{_libdir}/openmpi/bin INSTALL="install -p" make -C mpich2 install DESTDIR=%{buildroot} bindir=%{_libdir}/mpich2/bin INSTALL="install -p" make -C nompi install DESTDIR=%{buildroot} INSTALL="install -p" # Install force fields find ForceFields/ -name "Makefile*" -exec rm {} \; mkdir -p %{buildroot}%{_datadir}/%{name} cp -a ForceFields %{buildroot}%{_datadir}/%{name} # Remove makefiles from the examples & remove executable permissions find Manual/ -name "Makefile*" -exec rm {} \; find Examples/ -name "Makefile*" -exec rm {} \; find Examples/ -type f -exec chmod 644 {} \; # Rename utilities for bin in {analyse_{movie,histogram},car2towhee,charmm2pdb,{faux,pdb,xmd,xtl,xyz}2towhee,fitcoex,jre_to_towhee,maftodensity,rdf2pmfpair,unitcell}; do mv %{buildroot}%{_bindir}/$bin %{buildroot}%{_bindir}/towhee-$bin done # Remove mpi versions of the utilities for mpi in openmpi mpich2; do for bin in {analyse_{movie,histogram},car2towhee,charmm2pdb,{faux,pdb,xmd,xtl,xyz}2towhee,fitcoex,jre_to_towhee,maftodensity,rdf2pmfpair,unitcell}; do rm %{buildroot}%{_libdir}/$mpi/bin/${bin}_${mpi} done done %clean rm -rf %{buildroot} %files %defattr(-,root,root,-) %doc license.gpl %{_bindir}/forcefield %{_bindir}/towhee # Utils %{_bindir}/towhee-* %files openmpi %defattr(-,root,root,-) %{_libdir}/openmpi/bin/*_openmpi %files mpich2 %defattr(-,root,root,-) %{_libdir}/mpich2/bin/*_mpich2 %files common %defattr(-,root,root,-) %doc license.gpl %{_datadir}/%{name}/ %files doc %defattr(-,root,root,-) %doc Manual/projects/towhee/* %files examples %defattr(-,root,root,-) %doc Examples/* %changelog * Wed Aug 18 2010 Jussi Lehtola <jussilehtola@fedoraproject.org> - 6.2.12-1 - Update to 6.2.12. * Sat Jul 24 2010 Jussi Lehtola <jussilehtola@fedoraproject.org> - 6.2.11-1 - Update to 6.2.11. * Sat Jun 19 2010 Jussi Lehtola <jussilehtola@fedoraproject.org> - 6.2.9-1 - Update to 6.2.9. * Sat Dec 19 2009 Jussi Lehtola <jussilehtola@fedoraproject.org> - 6.2.7-1 - Adopt MPI guidelines, fixing FTBFS in rawhide. * Fri Oct 23 2009 Jussi Lehtola <jussilehtola@fedoraproject.org> - 6.2.6-4 - Fix FTBFS problem caused by behaviour change of openmpi. * Sun Jul 26 2009 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 6.2.6-3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_12_Mass_Rebuild * Thu Jul 16 2009 Jussi Lehtola <jussilehtola@fedoraproject.org> - 6.2.6-1 - Restore ExcludeArch: ppc64. * Thu Jul 16 2009 Jussi Lehtola <jussilehtola@fedoraproject.org> - 6.2.6-1 - Update to upstream 6.2.6. * Wed Jun 17 2009 Jussi Lehtola <jussilehtola@fedoraproject.org> - 6.2.5-1 - Update to upstream 6.2.5, which fixes the naming bug of fitcoex in 6.2.4. * Tue Jun 16 2009 Jussi Lehtola <jussilehtola@fedoraproject.org> - 6.2.4-1 - Update to upstream 6.2.4, which adds utilities. * Wed May 27 2009 Jussi Lehtola <jussilehtola@fedoraproject.org> - 6.2.3-5 - ExcludeArch: ppc64 which is not working due to operand out of range error. See RHBZ #502883. * Wed May 27 2009 Jussi Lehtola <jussilehtola@fedoraproject.org> - 6.2.3-4 - Fix MPI build on rawhide. * Wed May 27 2009 Jussi Lehtola <jussilehtola@fedoraproject.org> - 6.2.3-3 - Fix build in rawhide. * Mon May 25 2009 Jussi Lehtola <jussilehtola@fedoraproject.org> - 6.2.3-2 - Split examples into own subpackage. - Make examples and doc noarch on >=F11. * Fri May 01 2009 Jussi Lehtola <jussilehtola@fedoraproject.org> - 6.2.3-1 - Update to 6.2.3 that fixes shebangs and executable bit problems. * Thu Apr 30 2009 Jussi Lehtola <jussilehtola@fedoraproject.org> - 6.2.2-3 - Removed Makefiles also from ForceFields. * Wed Apr 29 2009 Jussi Lehtola <jussilehtola@fedoraproject.org> - 6.2.2-2 - Changed defines to globals. - Added missing BR: openmpi-devel. * Wed Apr 29 2009 Jussi Lehtola <jussilehtola@fedoraproject.org> - 6.2.2-1 - First release.