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
- Requirements
- Python 3.7 or higher
Vise depends largely on the following packages, which should be acknowledged sincerely,
- pymatgen-core
- 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
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
yuuukuma@gmail.com
Tohoku University (Japan)
1 maintainer
Release files for vise 0.9.6
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| vise-0.9.6.tar.gz | 112.9 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| vise-0.9.6-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 270.1 kB
Release files / vise-0.9.6.tar.gz
| Download URL | vise-0.9.6.tar.gz |
|---|---|
| Size | 112.9 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
239fa43bc05661b476ab536c7001bff8639e4b23a42f01f873ec33991a805c7a
|
|
BLAKE2b-256 checksum How to use checksums |
221521133c911a89f1c6124d6d876eea123dce41f0572144b9ed1591eb6b834e
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/6.2.0 CPython/3.13.5
|
Release files / vise-0.9.6-py3-none-any.whl
| Download URL | vise-0.9.6-py3-none-any.whl |
|---|---|
| Size | 157.2 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
c5a46584b1f0913e503014b40abf29be42f330c3a9cf2fe82ee2048248876d48
|
|
BLAKE2b-256 checksum How to use checksums |
5a7cd1080d55d7b75de043a7152b5a3fa3845cbcafa308f3fb1b2f836b7dace0
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/6.2.0 CPython/3.13.5
|
