cnncnnzh / phonopy

Phonon code

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