Welcome to AiiDA VASP Plugin’s Documentation

AiiDA VASP Plugin is an AiiDA extension, writen in Python, which provides a user friendly and flexible way to run highly automated density functional theory (DFT) calculations using the Viena Ab initio Simulation Package, VASP . The code consists of two main parts, the Input and the Output plugin, which facilitate VASP calculation setup and output postprocessing within the AiiDA framework.

Warning

This plugin is still in its early testing phase !!!

Introduction

Covers a brief overview of the main functionality provided by the plugin.

Users

An example based introduction to the code usage. Covers the plugin logic and the basics needed to run the VASP code.

Advanced Users

Extends the topic of Parser Instructions and gives an example of a new parser instruction implementation.

Note

Knowledge of Python programing is assumed.

Developers

An in-depth cover of the plugin implementation.

Note

Advanced Python programing skills and familiarity with the AiiDA internals are assumed.

TODO !

Indices and tables