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README.md
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# phono3py
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A simulation package of phonon-phonon interaction related properties. Phono3py
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user documentation is found at http://phonopy.github.io/phono3py/.
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A simulation package of phonon-phonon interaction related properties mainly
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written in python. Phono3py user documentation is found at
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http://phonopy.github.io/phono3py/.
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## Mailing list for questions
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Usual phono3py questions should be sent to phonopy mailing list
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(https://sourceforge.net/p/phonopy/mailman/).
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## Dependency
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See `requirements.txt`. Optionally `symfc` and `scipy` are required
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for using additional features.
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## Development
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The development of phono3py is managed on the `develop` branch of github
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- Github issues is the place to discuss about phono3py issues.
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- Github pull request is the place to request merging source code.
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- Python 3.7 is the minimum requirement.
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- Formatting is written in `pyproject.toml`.
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- Not strictly, but VSCode's `settings.json` may be written like
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- Formatting rules are found in `pyproject.toml`.
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- Not strictly, but VSCode's `settings.json` may be written like below
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```json
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"python.linting.flake8Enabled": true,
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"python.linting.flake8Args": ["--max-line-length=88", "--ignore=E203,W503"],
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"python.linting.enabled": true,
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"python.linting.pylintEnabled": false,
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"python.linting.mypyEnabled": true,
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"python.linting.pycodestyleEnabled": false,
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"python.linting.pydocstyleEnabled": true,
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"python.formatting.provider": "black",
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"python.formatting.blackArgs": ["--line-length=88"],
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"python.sortImports.args": ["--profile", "black"],
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"ruff.lint.args": [
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"--config=${workspaceFolder}/pyproject.toml",
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],
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"[python]": {
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"editor.defaultFormatter": "charliermarsh.ruff",
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"editor.codeActionsOnSave": {
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"source.organizeImports": true
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},
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}
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"source.organizeImports": "explicit"
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}
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},
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```
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- Use of pre-commit (https://pre-commit.com/) is encouraged.
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## How to run tests
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You need pytest. At home directory of phono3py after setup,
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Tests are written using pytest. To run tests, pytest has to be installed. The
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tests can be run by
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```bash
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% pytest
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