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Installing GSAS from the Linux RPM file

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A rpm file for loading GSAS and EXPGUI, as well as checking that your Linux system has been configured properly to run these programs has been created. This makes it much simpler to install EXPGUI and GSAS, by requiring only a single (large) file to be downloaded. The install can then be done with a single command. The rpm file described here has been tested on systems running RedHat 6.2 and 7.1 and I have heard that folks using Linux releases from other vendors of comparable vintage have had success. ( email Brian.Toby@NIST.GOV to describe problems or success loading this package on any non-RedHat Linux releases.)

Installation Instructions

Download the most recent GSAS-EXPGUI-yyyy.mm.dd-x.i386.rpm file from directory (m = month and dd = day) ftp://ftp.ncnr.nist.gov/pub/cryst/gsas. This file is also linked as ftp://ftp.ncnr.nist.gov/pub/cryst/gsas/GSAS-EXPGUI.i386.rpm. You can also find this file in the various CCP14 mirrors.

In this example, I will assume it has been downloaded into /tmp. Note that the rpm program must be run from the root account or some other account with similar privileges, since the rpm program needs to write to the rpm database.

If you have an older version of GSAS loaded (from the gsaskit.tar.gz distribution) you should either delete or move these files. An easy way to do this is to rename the directory:

    mv /home/tester/gsas /home/tester/gsas_2001March01

you can also use this rename trick to keep older versions around that were loaded via RPM.

If you have all the prerequisite packages installed, the only command you need to type to load GSAS is:

      rpm -ihv /tmp/GSAS-EXPGUI-2001.m.dd-1.i386.rpm 

This command will install GSAS in directory /home/gsas and will create links /usr/bin/gsas and /usr/bin/expgui so that GSAS and EXPGUI can be invoked using the commands gsas & expgui, respectively, (provided /usr/bin is in your path.) This intallation will require ~56 Mb.

Installation Options

Upgrading GSAS

If you have loaded GSAS from a rpm before and now want to upgrade, use

      rpm -Uhv /tmp/GSAS-EXPGUI-2001.m.dd-1.i386.rpm 

Network install

Note that it is possible to do this install from an rpm file on the internet:

      rpm -ihv ftp://ftp.ncnr.nist.gov/pub/cryst/gsas/GSAS-EXPGUI.i386.rpm 

However, this should be done on a pretty fast internet connection as the rpm file is ~14 Mb.

Installing in an Alternate Location

Note that GSAS does not have to be installed in /home. If you want to install the GSAS files in a different location, use the root directory where the files will be installed with the --prefix option in the rpm command. For example if you use command:

      rpm -ihv /tmp/GSAS-EXPGUI-2001.m.dd-1.i386.rpm --prefix /usr/local

This will load GSAS into /usr/local/gsas.

Omitting Documentation Files

By default, a series of documentation files, including web pages for EXPGUI and the manual for GSAS (.pdf format). To save ~3 Mb of disk space, use

      rpm -ihv /tmp/GSAS-EXPGUI-2001.m.dd-1.i386.rpm --excludedocs

Removing GSAS

If you have loaded GSAS from a rpm before and want to delete the files, use

      rpm --erase GSAS-EXPGUI

Old GSAS Versions

If you have an old version of GSAS installed on your computer and install a new version in a different location, the gsas and expgui commands may run this older version as opposed to the new version being installed via the rpm file. You can test what version of GSAS and EXPGUI are being accessed using the commands:

   alias | which -i gsas
   file `alias | which -i gsas`

(note that the quote marks above are "backwards single quote marks" (`), not the normal "single quote mark" (') [On my keyboard, the ` key is next to the number "1" key and above the "Tab" key.]

Assuming that you have things set up correctly, you should see something like this:

  [tester]$ alias | which -i gsas
  /usr/bin/gsas
  [tester]$ file `alias | which -i gsas`
  /usr/bin/gsas: symbolic link to /home/gsas/gsas

A response like the one below indicates that an alias exists in your .cshrc/.bashrc/.bash_profile file and the gsas command is running an older version of GSAS.

  [tester]$ alias | which -i gsas
  alias gsas='/home/tester/gsas/gsas'

The safest action is to either delete or rename older GSAS versions, so that you do not run them accidently.

Error messages

• The most likely error message you are likely to see is due to a missing file that is required by GSAS.

        [tester@localhost]$ rpm -hiv /tmp/GSAS-EXPGUI-2001.m.dd-1.i386.rpm 
        error: failed dependencies:
          	blt is needed by GSAS-EXPGUI-2001.m.dd-1
  

  If this occurs, you need to load the appropriate package(s), in this case, the blt package. These packages can be found on your distribution CDROMs or from the Linux vendor's ftp site. Most Linux systems will have Tcl & Tk loaded, since it is used in a variety of system tools, BLT is a bit less common. (For RedHat Linux, BLT is on their distibution CDROM or can be obtained from their web site, see ftp://ftp.redhat.com/pub/redhat/linux/X.X/en/os/i386/RedHat/RPMS/, where X.X is your OS version. Look for a file named blt-2.4x-y.i386.rpm). For other releases, a good place to look for a prebuilt copy of BLT is www.rpmfind.net. Folks who like to build from source code may want to look at some of my notesfrom when I last built Tcl/Tk (version 8.2.3) for Linux along with various packages.

• If you try to install GSAS when it is already installed with an earlier rpm file, you will see a message like this:

       [root@localhost]# rpm -hiv /tmp/GSAS-EXPGUI-2001.6.01-1.i386.rpm 
       file /home/gsas/exe/exptool from install of GSAS-EXPGUI-2001.6.01-1 
       conflicts with file from package GSAS-EXPGUI-2001.6.11-1
  

  This occurs because you need to give rpm the upgrade command (-Uhv) rather than the install (-ihv) command.

How was this RPM created?

Typically RPM files are created from source code, but in this case the RPM files are created from files that can be downloaded from the internet. Here are my notes on how I did it.

Giving credit where it is due

Citations. The appropriate citations to be used for GSAS and EXPGUI are:

• A.C. Larson and R.B. Von Dreele, "General Structure Analysis System (GSAS)", Los Alamos National Laboratory Report LAUR 86-748 (2000). [link to PDF copy of manual]
• B. H. Toby, EXPGUI, a graphical user interface for GSAS, J. Appl. Cryst. 34, 210-213 (2001). [link to PDF copy of paper]

Mailing List.

If you would like to get news about about new features & bug fixes in EXPGUI and also support the project by demonstrating how many people use it, please send e-mail to Brian.Toby@NIST.GOV.

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GSAS is Copyright, 1984-2001, by the Regents of the University of California. The GSAS software was produced under a U.S. Government contract (W-7405-ENG-36) by the Los Alamos National Laboratory, which is operated by the University of California for the U.S. Department of Energy. The U.S. Government is licensed to use, reproduce, and distribute this software. Permission is granted to the public to copy and use this software without charge, provided that this notice and any statement of authorship are reproduced on all copies.

Neither the U.S. Government, nor the University of California, nor any author makes any warranty, expressed or implied, or assumes any liability or responsibility for the use of this information or the software described here.

References to specific distributions of Linux cited herein are used for identification purposes and do not consitute an endorsement by NIST.

Comments, corrections or questions: crystal@NIST.gov
Last modified 09-February-2005 $Revision: 1.7 $ $Date: 2004/10/05 18:22:47 $