Package for handling io of vasp package in kumagai group at Tokyo Institute of Technology
Project description
vise
Vasp Integrated Simulation 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 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
- Requirements
- Python 3.7 or higher
- pymatgen
- spglib
- seekpath
- see requirements.txt for others
- Latest stable version is released at PyPI repository, so one can download
it using
pip install vise
.
Executing this software
- Command line method
- execute vise -h for detailed description of available options
- Usage as a module
- vise can be imported as a python module
More information 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/chempotdiag : tools for drawing the chemical potential diagram
/vise/cli : command line interfaces
/vise/custodian_extension : original custodian exention
/vise/input_set : tools for generating VASP input files
/vise/test_files : 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 our Github repo!
Contact info
Yu Kumagai
yuuukuma@gmail.com
Tokyo Institute of Technology (Japan)
Project details
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.