Berlin 2024 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 38: Poster: Electronic Structure Theory
O 38.1: Poster
Dienstag, 19. März 2024, 18:00–20:00, Poster D
Pythonizing VASP: unleashing the power of collaboration in electronic structure theory — •Martin Schlipf1, Sudarshan Vijay1, and Georg Kresse1,2 — 1VASP Software GmbH, Berggasse 21, 1090 Vienna, Austria — 2Faculty of Physics and Center for Computational Materials Science, University of Vienna, Kolingasse 14-16, 1090 Vienna, Austria
The Vienna Ab-initio Simulation Package (VASP) provides powerful capabilities for materials simulations. In this presentation, we describe our new interface between VASP and the Python ecosystem that enhances data handling and empowers users to tailor VASP’s behavior through Python scripting.
Currently, the diverse tools for VASP require text-based parsing of the output of the calculations. To avoid future Python packages reimplementing this fragile parsing, we introduce a structured output in HDF5 format and implement a parsing tool—py4vasp. With py4vasp, we obtain the data in Python dictionaries and provide postprocessing functionality like plotting and visualization.
In addition, we recognize the desire of many users to modify VASP’s behavior. We discuss a novel interface that executes Python code from within a VASP calculation. By providing this entry point, users can change, for example, the potential, the energies, or the forces and extend VASP functionalities according to their specific research needs.
Keywords: Density functional theory (DFT); Vienna Ab initio Simulation Package (VASP); Python; Postprocessing