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This is the phonopy module.

Project description

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Phonopy

Phonon code mainly written in python. Phonopy user documentation is found at http://phonopy.github.io/phonopy/

Installation

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

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 rules are found in pyproject.toml.

pre-commit

Pre-commit (https://pre-commit.com/) is mainly used for applying the formatting rules automatically. Therefore, it is strongly encouraged to use it 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 below

    "ruff.lint.args": [
        "--config=${workspaceFolder}/pyproject.toml",
    ],
    "[python]": {
        "editor.defaultFormatter": "charliermarsh.ruff",
        "editor.codeActionsOnSave": {
            "source.organizeImports": "explicit"
        }
    },
    

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

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

% pytest

Project details


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