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@martin-schlipf martin-schlipf released this 15 Feb 15:18
· 68 commits to master since this release
v0.7
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py4vasp.0.7

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.

In addition, py4vasp provides utility scripts to assist with common workflows in VASP:

  • error-analysis - This script extracts the energies, forces, and stress tensors of a machine-learned force-field calculation and compares them against a reference set of first principles calculations. The errors are returned as data or plot to assess the accuracy of the force field.

Changes

  • New features: pair correlation function, phonon band structure, phonon dos, ion velocities, BSE fatbands, more dielectric functions
  • Improve package structure making clearer which modules are private/public.
  • Rewrite the low level interface to make it more flexible and allow to collect data from multiple files.
  • Fix Topology if the POTCAR contains the same element more than once.
  • Refactor common functionality into Mixin classes.
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