XCrySDen --
(X-Window) CRYstalline Structures and DENsities

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XCrySDen's Installation Instructions

Table of Contents

Installation Instructions
    How to Install the Compiled Package
    How to Install the Source Package
        Trouble Shooting

Installation Instructions

How to Install the Compiled Package

For newer versions of xcrysden, the installation of compiled package is fairly simple:
  • unpack the xc-version.tar.gz package file as:
    tar zxvf xc-version.tar.gz
    gunzip -c xc-version.tar.gz | tar xvf -
  • cd into the so-created directory (i.e., cd xcrysden-version/)

  • and try: ./xcrysden

If this works then add the root directory of just installed xcrysden package (i.e., /full/path/to/xcrysden-version) to your PATH.

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 TMPDIR (or TMP) environmental variable (if defined) or the /tmp will be used as the XCrySDen's scratch area.

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 !!!

How to Install the Source Package

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: http://sourceforge.net/projects/tcllib/files/BWidget/

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 file:

cp ./system/Make.MY-SYSTEM Make.sys
and edit the Make.sys to suit your needs.

If you want the compilation to automatically download and compile the external library sources (Tcl/Tk, Mesa, Togl, FFTW) define 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:

make all

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. alias xcrysden=$XCRYSDEN_TOPDIR/xcrysden), add $XCRYSDEN_TOPDIR to your PATH, or make a symbolic link so that xcrysden will be on your PATH (e.g. ln -s $XCRYSDEN_TOPDIR/xcrysden /opt/bin), where $XCRYSDEN_TOPDIR is the root directory of xcrysden.

Trouble Shooting

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 libraries.

If the failure appeared in compilation of external library, then try to compile this library manually, i.e., do cd 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 | Archives).

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This document was last modified on Wed 30 Oct 2019 08:23:50 AM CET