py4vasp.0.4

py4vasp 0.4

py4vasp is a python interface to extract data from VASP calculations. It is intended mainly to get a quick look at the data and provide the functionality to export it into common formats that can be used by other more sophisticated postprocessing tools. The second domain of application is for people that want to write python scripts based on the data calculated by VASP. This tool interfaces directly with the new HDF5 file format and thereby avoids parsing issues associated with the XML or OUTCAR files.

For these two groups of users, we provide a different level of access. The simple routines used in the tutorials will read the data from the file directly and then generate the requested plot. For script developers, we provide an expert interface where the data is lazily loaded as needed with some greater flexibility when the data file is opened and closed.

This version constitutes the first public release of the code. Please consider that this still an early version of the software so some routines and interfaces may still change in the behavior. But for the use case of looking at the results of a VASP calculation the present interface seems already quite robust.

py4vasp.0.3.1

This release was created for the 1st VASP Online Workshop in November 2021 and fixes some bugs compared to the previous version.

py4vasp.0.3

This release was created for the 1st VASP Online Workshop in November 2021.

py4vasp.0.2

This release was created for the PRACE seasonal school in June 2021.

py4vasp.0.1

This release was created along with VASP.6.2 and will work best with that version.