This is the phonopy module.


License
BSD-3-Clause
Install
pip install phonopy==2.21.2

Documentation

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Phonopy

Phonon code. Phonopy user documentation is found at http://phonopy.github.io/phonopy/

Installation

See https://phonopy.github.io/phonopy/install.html.

Dependency

  • python>=3.8
  • numpy>=1.17.0
  • PyYAML>=5.3
  • matplotlib>=2.2.2
  • h5py>=3.0
  • spglib>=2.0
  • scipy (optional)
  • seekpath (optional)

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.

Formatting

Formatting rule is written in pyproject.toml.

pre-commit

Pre-commit (https://pre-commit.com/) is mainly used for applying the formatting rule automatically. Therefore, the use is strongly encouraged at or before git-commit. Pre-commit is set-up and used in the following way:

  • 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.

Unless running pre-commit, pre-commit.ci may push the fix at PR by github action. In this case, the fix should be merged by the contributor's repository.

VSCode setting

  • 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
      },
    }

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.

Tests

Tests are written using pytest. To run tests, pytest has to be installed. The tests can be run by

% pytest