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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.
Vise depends largely on the following packages, which should be acknowledged sincerely,
pip install vise
.Detailed information is provided in the online manual at: https://kumagai-group.github.io/vise/
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
Python code is licensed under the MIT License.
Please use the Issue Tracker to report bugs, request features.
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:
Run the tests using pytest vise
.
We also use integrated testing on Github via circleCI.
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)
Yu Kumagai
yuuukuma@gmail.com
Tohoku University (Japan)
FAQs
Package for handling io of vasp package in kumagai group at IMR, Tohoku university
We found that vise demonstrated a healthy version release cadence and project activity because the last version was released less than a year ago. It has 1 open source maintainer collaborating on the project.
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