For newer versions of xcrysden, the installation of compiled
package is fairly simple:
- unpack the
package file as:
gunzip -c xc-version
tar xvf -
cd into the so-created directory (i.e.,
- and try:
If this works then add the root directory of just installed
xcrysden package (i.e.,
xcrysden-version) to your
The use of
XCRYSDEN_TOPDIR environmental variable
is optional for newer versions. Optionally also the
XCRYSDEN_SCRATCH environmental variable can be
defined. It is the place where XCrySDen writes scratch (temporary)
files. If this variable is not defined then either the value of
TMP) environmental variable
(if defined) or the
/tmp will be used as the
BEWARE: If an older XCrySDen version is already installed
then you need to manually unset (or update) the
XCRYSDEN_TOPDIR variable definition in your profile
Software requirements: The compilation of XCrySDen requires C and Fortran
compilers and the following libraries (development version):
Tcl/Tk, Togl, OpenGL (i.e. Mesa), BWidget, FFTW3, X11 libraries,
and few other system libraries.
To aid at easier compilation, these libraries will be
automatically downloaded from the web if so instructed (see below).
Alternatively, these can be download from:
NOTICE: during the compilation the required BWidget
package (small size) will be always automatically donwloaded from:
To compile the source package the file Make.sys should
be present in the package root directory. Templates can be find in
./system/ subdirectory. Copy an appropriate template
cp ./system/Make.MY-SYSTEM Make.sys
and edit the
to suit your needs.
If you want the compilation to automatically download and
compile the external library sources (Tcl/Tk, Mesa, Togl, FFTW)
COMPILE_ALL = yes (see
system/Make.sys-semishared for more details).
Now edit the file Make.sys to suit your needs. Then if you are
impatient simply try:
If everything went well and compilation was fully successful,
you have a usable xcrysden. Try:
If it works, that's it!
To make xcrysden loadable from a terminal, you can either create
an alias (e.g.
$XCRYSDEN_TOPDIR to your
PATH, or make a
symbolic link so that xcrysden will be on your
ln -s $XCRYSDEN_TOPDIR/xcrysden /opt/bin), where
$XCRYSDEN_TOPDIR is the root directory of xcrysden.
If the installation of sources has failed for some reason then
read the printed error message. Also read carefully the
instructions inside the
Make.sys and edit the file
according to your needs.
The most often cause of failure is that either some header files
were not found or that there are some missing references, which
means that the code will have to be linked against additional
If the failure appeared in compilation of external library, then
try to compile this library manually, i.e., do
external/src/LIB, where LIB is the corresponding library
directory, and read the installation instructions therein.
In case of unsolvable problems, first google for help and only
then ask for help on XCrySDen mailing list (Subscribe