lkangming / phonopy

Phonon code

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>=2.3
• 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