Getting started with our code

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[edit] Codes Maintained at UT

  • vtstcode: modules for calculating rates withing the VASP DFT code
  • vtstscripts: shell and perl scripts for analysing results of VASP calculations
  • akmc: script for adaptive kinetic Monte Carlo using VASP
  • bader: Bader analysis of charge density files
  • fida: framework for distributed applications
  • eon: distributed computing code for simulating molecular dynamics over long times
  • Gman: python framework for transition state calculations

[edit] Downloading the codes

The codes can be obtained anonymously, through the read-only pserver, using the command 

   cvs -d :pserver:anonymous@theory.cm.utexas.edu:/Groups/cvs login

Use the passwd 'anonymous'.

Then, to checkout a module, use 

   cvs -d :pserver:anonymous@theory.cm.utexas.edu:/Groups/cvs checkout module

where module is one of fida, eon, vtstcode, vtstscripts, bader, or Gman.

You can also assign the environmental CVSROOT environmental variable. For example, if you are using csh or tcsh, you can add the following line to you .cshrc file 

   setenv CVSROOT :pserver:anonymous@theory.cm.utexas.edu:/Groups/cvs

so that subsequent cvs commands are shorter. To login, just use 

   cvs login

and to checkout a module use 

   cvs checkout module

[edit] Developers

Developers with an account on theory can access and modify the codes. The most convenient way to do this is to set the following environmental variables: 

   setenv CVS_RSH ssh
   setenv CVSROOT :ext:username@theory.cm.utexas.edu:/Groups/cvs

where username is your username on theory.cm.utexas.edu.

Using either anonymous access or through ssh, any of the above modules can be checked out of the cvs archive with the command: 

   cvs checkout module

module is one of fida, eon, vtstcode, vtstscripts, bader, or Gman.

At any point you can update with the latest changes by typing 

   cvs update

The cvs default is to only update existing directories, and to leave empty directories. To get new directories in the repository (-d) and prune empty ones (-P) use the command 

   cvs update -d -P

A developers forum has recently been set up to allow for discussion of the code and issues with using the software.

Retrieved from "http://theory.cm.utexas.edu/wiki/index.php/Getting_started_with_our_code"
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