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!
7 # Main package - only dynamic libs, and no header files
9 Summary: Molecular dynamics package
(non
-parallel version
)
14 Group: Applications
/Science
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
>
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
37 # The header files and static libraries go into gromacs-devel...
40 Summary: Header files and static libraries
for GROMACS
41 Group: Applications
/Science
43 Requires: fftw
-devel
>= 2.1.3, gromacs
= %{version}-%{release}
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.
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
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
65 make DESTDIR
=$
{RPM_BUILD_ROOT
} install
68 rm -rf $
{RPM_BUILD_ROOT
}
72 # Add our (final) library directory to /etc/ld.so.conf if it is not already there
74 if test -z `grep $
{RPM_INSTALL_PREFIX
}/lib
/etc
/ld.so.conf`
; then
75 cat
>> /etc
/ld.so.conf
< $
{RPM_INSTALL_PREFIX
}/lib
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
82 # after uninstall, run ldconfig to remove the libs from the linker database
83 PATH
="
/sbin
:$PATH" ldconfig
88 %{prefix}/share
/gromacs
/top
/*
89 %{prefix}/share
/gromacs
/tutor
/*
90 %docdir %{prefix}/share
/gromacs
/html
91 %{prefix}/share
/gromacs
/html
/
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
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
/*