vise 0.9.0

Package for handling io of vasp package in kumagai group at IMR, Tohoku university

vise

VASP Integrated Supporting Environment (vise) is a collection of tools that supports VASP users to prepare input files for the VASP calculations, handle its calculation errors, and analyze its results.

Note1: Only ensure VASP ver5.4.4 or later so far.

Note2: Units used in pydefect are eV for energy and angstrom for length following the vasp convention.

Note3: When transforming the structure to the primitive one, antiferromagnetic magnetization is not supported.

Installation instructions

1. Requirements

• Python 3.7 or higher

Vise depends largely on the following packages, which should be acknowledged sincerely,

• pymatgen
• spglib
• seekpath
• see requirements.txt for others

2. Latest stable version is released at PyPI repository, so one can download it using pip install vise.

Executing this software

Detailed information is provided in the online manual at: https://kumagai-group.github.io/vise/

Files and directories included in vise distribution

  README            : introduction
  LICENSE           : the MIT license 
  setup.py          : installation script
  requirements.txt  : list of required packages

  /vise/analyzer    : tools for VASP analysis especially for band figure and density of states
  /vise/cli         : command line interfaces
  /vise/input_set   : tools for generating VASP input files
  /vise/tests       : test files used mainly for unitests
  /vise/util        : useful tools 

License

Python code is licensed under the MIT License.

Development notes

Bugs, requests and questions

Please use the Issue Tracker to report bugs, request features.

Code contributions

We are always welcome people who want to make vise better. Please use the "Fork and Pull" workflow to make contributions and stick as closely as possible to the following:

• Code style follows PEP8 and Google's writing style.
• Add unittests wherever possible including scripts for command line interfaces.

Tests

Run the tests using pytest vise. We also use integrated testing on Github via circleCI.

Citing vise

If vise has been used in your research, please consider citing the following paper.

"Insights into oxygen vacancies from high-throughput first-principles calculations"
Yu Kumagai, Naoki Tsunoda, Akira Takahashi, and Fumiyasu Oba
Phys. Rev. Materials 5, 123803 (2021)

Contact info

Yu Kumagai
[e-mail]

Tohoku University (Japan)