AiiDA Plugin for running VASP calculations.
Project description
This is a plugin to AiiDA to run calculations with the ab-initio program VASP.
Install and usage:
Install AiiDA
Download, install and setup -> aiida’s documentation
Install stable version of the plugin
- ::
$ pip install aiida-vasp
Install development version of the plugin
From the aiida-vasp folder use:
$ pip install . # or $ pip install -e . # <-- for plugin developers
Troubleshoot
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
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