Metadata-Version: 2.1
Name: vise
Version: 0.6.2
Summary: Package for handling io of vasp package in kumagai group at Tokyo Institute of Technology
Home-page: https://github.com/kumagai-group/vise
Author: Yu Kumagai
Author-email: yuuukuma@gmail.com
License: MIT license
Description: ![PyPI - License](https://img.shields.io/pypi/l/vise?color=blue)
        ![PyPI - Python Version](https://img.shields.io/pypi/pyversions/vise)
        [![CircleCI](https://circleci.com/gh/kumagai-group/vise/tree/master.svg?style=shield)](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
        
        Tokyo Institute of Technology (Japan)
        
        
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3.7
Classifier: License :: OSI Approved :: MIT License
Requires-Python: >=3.7
Description-Content-Type: text/markdown
