admin/gromacs-mpi.spec

   1 #
   2 # RPM specification file to make gromacs-mpi mdrun executable,
   3 # and libraries. For the rest, use the gromacs (non-mpi) spec file.
   4
   5 #
   6 # Main package - only dynamic libs, and no header files
   7 #
   8 Summary: Molecular dynamics package (parallel)
   9 Name: gromacs-mpi
  10 Version: 3.1
  11 Release: 1
  12 Copyright: GPL
  13 Group: Applications/Science
  14 Prefix: /usr/local
  15 Buildroot: %{_topdir}/buildroot
  16 Requires: fftw-lammpi >= 2.1.3 , lam, gromacs = %{version}-%{release}
  17 Source: ftp://ftp.gromacs.org/pub/gromacs/source/gromacs-%{version}.tar.gz
  18 URL: http://www.gromacs.org
  19 Packager: Erik Lindahl <lindahl@gromacs.org>
  20 %description
  21 This is the MPI support files and mdrun executable of GROMACS,
  22 a versatile and extremely well optimized package
  23 to perform molecular dynamics computer simulations and
  24 subsequent trajectory analysis. All auxiliary programs
  25 and data files are located in the gromacs (non-mpi) package.
  26
  27 #
  28 # The header files and static libraries go into gromacs-mpi-devel...
  29 #
  30 %package devel
  31 Summary: Header files and static libs for parallel GROMACS
  32 Group: Applications/Science
  33 Prefix: %{prefix}
  34 Requires: fftw-lammpi >= 2.1.3, fftw-lammpi-devel >= 2.1.3, lam, gromacs = %{version}-%{release}, gromacs-devel = %{version}-%{release}, gromacs-mpi = %{version}-%{release}
  35 %description devel
  36 This package contains the static libraries for
  37 the parallel GROMACS development. You will only need
  38 it if you are hacking parallel mdrun stuff, and then
  39 you probably want the full source anyway...
  40
  41 %prep
  42 %setup -n gromacs-%{version}
  43
  44 %build
  45 # Call it mdrun_mpi
  46 ./configure --enable-shared --enable-mpi --prefix=%{prefix} --exec-prefix=%{prefix} --program-suffix=_mpi --without-motif-libraries
  47 make mdrun
  48
  49 %install
  50 make DESTDIR=${RPM_BUILD_ROOT} install-mdrun
  51
  52 %clean
  53 rm -rf ${RPM_BUILD_ROOT}
  54
  55 %post
  56
  57 %postun
  58
  59
  60 %files
  61 %defattr(-,root,root)
  62 %{prefix}/bin/mdrun_mpi
  63 %{prefix}/lib/libgmx_mpi.so.2.0.0
  64 %{prefix}/lib/libgmx_mpi.so.2
  65 %{prefix}/lib/libmd_mpi.so.2.0.0
  66 %{prefix}/lib/libmd_mpi.so.2
  67 %files devel
  68 %defattr(-,root,root)
  69 %{prefix}/lib/libgmx_mpi.so
  70 %{prefix}/lib/libgmx_mpi.a
  71 %{prefix}/lib/libgmx_mpi.la
  72 %{prefix}/lib/libmd_mpi.so
  73 %{prefix}/lib/libmd_mpi.a
  74 %{prefix}/lib/libmd_mpi.la
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