admin/gromacs.spec

   1 #
   2 # RPM specification file to make normal gromacs packages (without mpi)
   3 # If you have mpi installed, you can create an mpi mdrun executable
   4 # and libs with the gromacs-mpi spec file!
   5
   6 #
   7 # Main package - only dynamic libs, and no header files
   8 #
   9 Summary: Molecular dynamics package (non-parallel version)
  10 Name: gromacs
  11 Version: 3.1
  12 Release: 1
  13 Copyright: GPL
  14 Group: Applications/Science
  15 Prefix: /usr/local
  16 Buildroot: %{_topdir}/buildroot
  17 Requires: fftw >= 2.1.3
  18 Source: ftp://ftp.gromacs.org/pub/gromacs/source/gromacs-%{version}.tar.gz
  19 URL: http://www.gromacs.org
  20 Packager: Erik Lindahl <lindahl@gromacs.org>
  21 %description
  22 GROMACS is a versatile and extremely well optimized package
  23 to perform molecular dynamics computer simulations and
  24 subsequent trajectory analysis. It is developed for
  25 biomolecules like proteins, but the extremely high
  26 performance means it is used also in several other field
  27 like polymer chemistry and solid state physics. This
  28 version has the dynamic libs and executables; to hack new
  29 utility programs you also need the headers and static
  30 libs in gromacs-dev. Linux kernel 2.4 or later is STRONGLY
  31 recommended on Pentium III and later processors since
  32 GROMACS then can use assembly loops with SSE instructions.
  33 You can also perform parallel simulations if you install
  34 gromacs-lammpi.
  35
  36 #
  37 # The header files and static libraries go into gromacs-devel...
  38 #
  39 %package devel
  40 Summary: Header files and static libraries for GROMACS
  41 Group: Applications/Science
  42 Prefix: %{prefix}
  43 Requires: fftw-devel >= 2.1.3, gromacs = %{version}-%{release}
  44 %description devel
  45 This package contains header files, static libraries,
  46 and a program example for the GROMACS molecular
  47 dynamics software. You need it if you want to write your
  48 own analysis programs.
  49
  50 %prep
  51 %setup
  52
  53 %build
  54 # Use the standard /usr/local setup on linux, even if that's slightly
  55 # different from the normal gromacs directory standard. Don't use
  56 # the automatic gromacs architecture exec-prefix.
  57 # Since 'gromacs' isnt present in the prefix it will be added to datadir
  58 # and includedir.
  59 # (This way the package won't interfere with a manual gromacs installation)
  60 # dont use motif since it is not standard on linux.
  61 ./configure --enable-shared --prefix=%{prefix} --exec-prefix=%{prefix} --without-motif-libraries
  62 make
  63
  64 %install
  65 make DESTDIR=${RPM_BUILD_ROOT} install
  66
  67 %clean
  68 rm -rf ${RPM_BUILD_ROOT}
  69
  70 %post
  71 #
  72 # Add our (final) library directory to /etc/ld.so.conf if it is not already there
  73 #
  74 if test -z `grep ${RPM_INSTALL_PREFIX}/lib  /etc/ld.so.conf`; then
  75      cat >> /etc/ld.so.conf < ${RPM_INSTALL_PREFIX}/lib
  76 fi
  77 # run ldconfig to update the runtime linker database with the new libraries
  78 # (make sure /sbin is in the $PATH)
  79 PATH="/sbin:$PATH" ldconfig
  80
  81 %postun
  82 # after uninstall, run ldconfig to remove the libs from the linker database
  83 PATH="/sbin:$PATH" ldconfig
  84
  85 %files
  86 %defattr(-,root,root)
  87 %{prefix}/bin/*
  88 %{prefix}/share/gromacs/top/*
  89 %{prefix}/share/gromacs/tutor/*
  90 %docdir %{prefix}/share/gromacs/html
  91 %{prefix}/share/gromacs/html/
  92 %{prefix}/man/*
  93 %{prefix}/lib/libgmx.so.2.0.0
  94 %{prefix}/lib/libgmx.so.2
  95 %{prefix}/lib/libmd.so.2.0.0
  96 %{prefix}/lib/libmd.so.2
  97 %files devel
  98 %defattr(-,root,root)
  99 %{prefix}/share/gromacs/template/*
 100 %{prefix}/lib/libgmx.so
 101 %{prefix}/lib/libgmx.a
 102 %{prefix}/lib/libgmx.la
 103 %{prefix}/lib/libmd.so
 104 %{prefix}/lib/libmd.a
 105 %{prefix}/lib/libmd.la
 106 %{prefix}/include/gromacs/*
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