Setup¶
Requirements¶
- python2.6 and higher
- numpy package is used by the crystal module.
- matplotlib package is used by vasptools.dos and vasptools.bands modules in order to plot DOS and energy bands.
Download¶
You can download the tarball which contains the source code at the following adress :
If you are familiar with subversion, the adress of the repository is : https://redmine.univ-pau.fr/svn/vasptools/
Files in order to run tests are not included into the tarball or in the subversion repository because they are too large. You can download them on the repository.
Install procedure¶
There is not automated setup procedure. You have to do the following :
- Download the archive (see above) and extract them somewhere.
2. Assume you have extracted them into $HOME/myprograms/. You should have a directory $HOME/myprograms/vasptools which is the root directory of vasptools. Now you have to add the new python modules (crystal, myxml and vasptools) to your PYTHONPATH and vasptools’ scripts (in the script directory) to your PATH. In that scope, add the following lines to your .bashrc or .profile
export PYTHONPATH=$HOME/myprograms/vasptools:$PYTHONPATH
export PATH=$HOME/myprograms/vasptools/scripts:$PATH
3. In order to check if all works correctly, first try to import vasptools module into a python prompt. If it works, download test files from here into the tests directory and unzip them if needed (use gunzip). In this directory, there is a script file called vasptoolsTests.py. Be sure that the script file and all tests files are in the same directory and run the script. This script do several tests on the main features of vasptools.
- You can now use it carrefully !
Step 2 can be done using the file vasptools.sh. You will find it in the vasptools’ root directory. This is a bash script which set up environment variables (PATH and PYTHONPATH). You have to correctly fill the INSDIR variable with the path to the directory where you have extracted vasptools. Then source this file in order to use vasptools.
