phonopy

  • xiaozengshizaza
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  • Python
    开发工具
  • 3.2MB
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  • gz
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  • 5 积分
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  • 2022-05-28 20:52
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声子谱计算,声子频率计算,声子振动频率,
phonopy-2.14.0.tar.gz
内容介绍
[![Version Badge](https://anaconda.org/conda-forge/phonopy/badges/version.svg)](https://anaconda.org/conda-forge/phonopy) [![Downloads Badge](https://anaconda.org/conda-forge/phonopy/badges/downloads.svg)](https://anaconda.org/conda-forge/phonopy) [![PyPI](https://img.shields.io/pypi/dm/phonopy.svg?maxAge=2592000)](https://pypi.python.org/pypi/phonopy) [![codecov](https://codecov.io/gh/phonopy/phonopy/branch/develop/graph/badge.svg)](https://codecov.io/gh/phonopy/phonopy) # Phonopy Phonon code. Phonopy user documentation is found at http://phonopy.github.io/phonopy/ ## Mailing list for questions Usual phonopy questions should be sent to phonopy mailing list (https://sourceforge.net/p/phonopy/mailman/). ## Development The development of phonopy is managed on the `develop` branch of github phonopy repository. - Github issues is the place to discuss about phonopy issues. - Github pull request is the place to request merging source code. - Python 3.7 will be the minimum requirement soon. - Formatting is written in `pyproject.toml`. - Not strictly, but VSCode's `settings.json` may be written like ```json "python.linting.flake8Enabled": true, "python.linting.flake8Args": ["--max-line-length=88", "--ignore=E203,W503"], "python.linting.enabled": true, "python.linting.pylintEnabled": false, "python.linting.mypyEnabled": true, "python.linting.pycodestyleEnabled": false, "python.linting.pydocstyleEnabled": true, "python.formatting.provider": "black", "python.formatting.blackArgs": ["--line-length=88"], "python.sortImports.args": ["--profile", "black"], "[python]": { "editor.codeActionsOnSave": { "source.organizeImports": true }, } ``` - Use of pre-commit (https://pre-commit.com/) is encouraged. - Installed by `pip install pre-commit`, `conda install pre_commit` or see https://pre-commit.com/#install. - pre-commit hook is installed by `pre-commit install`. - pre-commit hook is run by `pre-commit run --all-files`. ## Documentation Phonopy user documentation is written using python sphinx. The source files are stored in `doc` directory. Please see how to write the documentation at `doc/README.md`. ## How to run tests You need pytest. At home directory of phonopy after setup, ```bash % pytest ```
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