.. AiiDA VASP Plugin documentation master file, created by sphinx-quickstart on Wed Feb 17 11:53:17 2016. You can adapt this file completely to your liking, but it should at least contain the root `toctree` directive. 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. .. toctree:: introduction/intro .. todo:: simplified input example, illustrate parser instructions !!! .. todo:: output example Installation ============ A quick guide to get you running. .. toctree:: install/dependencies install/plugin Users ===== An example based introduction to the code usage. Covers the plugin logic and the basics needed to run the VASP code. .. toctree:: examples/basic_usage.rst .. Explain the scope of this part of the documentation --> objectives .. Give a few use case examples to demonstrate the concepts. Default Behaviour ================= An overview of the features that may confuse you. .. toctree:: default_behaviour/defaults.rst 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. .. toctree:: advanced/instruct Developers ========== An in-depth cover of the plugin implementation. .. note:: Advanced Python programing skills and familiarity with the AiiDA internals are assumed. *TODO !* .. toctree:: devel/start Indices and tables ================== * :ref:`genindex` * :ref:`modindex` * :ref:`search` .. include:: references.txt