| Name | vise JSON |
| Version |
0.8.1
JSON |
| download |
| home_page | https://github.com/kumagai-group/vise |
| Summary | Package for handling io of vasp package in kumagai group at IMR, Tohoku university |
| upload_time | 2023-12-04 03:06:21 |
| maintainer | |
| docs_url | None |
| author | Yu Kumagai |
| requires_python | >=3.7 |
| license | MIT license |
| keywords |
|
| VCS |
 |
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
|
| coveralls test coverage |
No coveralls.
|
[](https://circleci.com/gh/kumagai-group/vise/tree/master)
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](https://github.com/kumagai-group/vise/issues) to report bugs, request features.
### Code contributions
We are always welcome people who want to make vise better.
Please use the ["Fork and Pull"](https://guides.github.com/activities/forking/) workflow to make contributions and stick as closely as possible to the following:
- Code style follows [PEP8](http://www.python.org/dev/peps/pep-0008) and [Google's writing style](https://google.github.io/styleguide/pyguide.html).
- 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"](https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.5.123803)<br>
Yu Kumagai, Naoki Tsunoda, Akira Takahashi, and Fumiyasu Oba<br>
Phys. Rev. Materials 5, 123803 (2021)
Contact info
------------
Yu Kumagai<br>
yuuukuma@gmail.com
Tohoku University (Japan)
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