aiida-vasp 0.2.2

AiiDA Plugin for running VASP calculations.

This is a plugin to AiiDA to run calculations with the ab-initio program VASP.

• Documentation

• Changelog

Install and usage:

Install AiiDA

• Download, install and setup -> aiida’s documentation

Install this plugin

>From the aiida-vasp folder use:

$ pip install .
# or
$ pip install -e . # <-- for plugin developers

To test wether the installation was successful use:

$ verdi calculation plugins

# example output:

## Pass as a further parameter one (or more) plugin names
## to get more details on a given plugin.
* codtools.cifcellcontents
* codtools.cifcodcheck
* codtools.cifcodnumbers
* codtools.ciffilter
* codtools.cifsplitprimitive
* quantumespresso.cp
* quantumespresso.pw
* quantumespresso.pwimmigrant
* simpleplugins.templatereplacer
* vasp.amn
* vasp.scf
* vasp.nscf
* vasp.vasp
* vasp.wannier

You should see vasp.* in the list

Configure the code

See aiida docs on how to set up computers and codes. Note that you need at least one computer configured and a VASP executable on it in order to use this plugin.

Using this plugin

For a tryout session, use the script run_vasp.py in the examples folder. Assuming you have already set up a code and computer, usage is as follows:

$ python run_vasp.py --help  # shows help message
$ # first time you need to import the potentials
$ python run_vasp.py --import-from=<path-to-potentials-folder> --queue=<your-compute-queue> <code> <computer>
  ... will take a while the first time due to importing potentials
$ # from  now on you can simply run
$ # python run_vasp.py --queue=<queue> <code> <computer>
$ verdi calculation list
  .. should contain a vasp calculation