/phonopy

Phonon code

Primary LanguagePythonBSD 3-Clause "New" or "Revised" LicenseBSD-3-Clause

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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

    "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,

% pytest