AiiDA yet another phonopy plugin

This is an unofficial aiida-phonopy plugin for automating phonopy and phono3py calculation. VASP and QE are supported.

Documentation

https://atztogo.github.io/aiida-phonoxpy/

Test

% pip install -e ."[tests]"
% pytest

Development

The development is managed on the develop branch.

• Github issues is the place to discuss about phonopy issues.

• Github pull request is the place to request merging source code.

• 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.