Installation is done by downloading the distribution archive
(www.esrf.fr/computing/scientific/)
and following the instructions therein.
One needs Python2.X, a C++ compiler, and the NumPy extension package linked with lapack3.0 .
Alternatively one can download the following file containing a self contained tree of binary codes (pre-compiled version, only for linux):
ftp.esrf.fr/pub/scisoft/ESRF_sw/opbin.tgz
This binary distribution should work with Suse or Redhat .
One downloads it on the root directory of
a Linux machine. It expands as /opt/ESRF_sw.
Binaries and libraries are in /opt/ESRF_sw/bin and /opt/ESRF_sw/lib respectively.
You have to set PATH and LD_LIBRARY_PATH accordingly.
Test files are in /opt/ESRF_sw/test_OP.
Then one should be able to call the openphonon wrapper. Then one
replaces the command python by openphonon.
Pymol is given along with the binary distribution. The pymol home page is
at www.pymol.com.
If you are installing from sources be warned that Numpy might need to be linked against lapack3.0. On some machine the numpy provided lapack_lite give problems with Heigenvectors routine that is a kay ingredient of openphonon. It is easy to correct eventual problem by linking against lapack library, one has to modify the numpy setup.py makefile in the following way ( adapt directories and library name to your lapack installation ):
# delete all but the first one in this list if using your own LAPACK/BLAS sourcelist = [os.path.join('Src', 'lapack_litemodule.c'), # os.path.join('Src', 'blas_lite.c'), # os.path.join('Src', 'f2c_lite.c'), # os.path.join('Src', 'zlapack_lite.c'), # os.path.join('Src', 'dlapack_lite.c') ] # set these to use your own BLAS library_dirs_list = ["/scisoft/ESRF_sw/linux_i386/lib"] libraries_list = [ "lapack","blas" ]