phono3py

A simulation package of phonon-phonon interaction related properties mainly written in python. Phono3py user documentation is found at http://phonopy.github.io/phono3py/.

Mailing list for questions

Usual phono3py questions should be sent to phonopy mailing list (https://sourceforge.net/p/phonopy/mailman/).

Dependency

See requirements.txt. Optionally symfc and scipy are required for using additional features.

Development

The development of phono3py is managed on the develop branch of github phono3py repository.

Github issues is the place to discuss about phono3py issues.
Github pull request is the place to request merging source code.
Formatting rules are found in pyproject.toml.

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"
    }
},

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

Phono3py 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