https://atztogo.github.io/phonopy

Phonon code
https://atztogo.github.io/phonopy

Last synced: about 2 months ago
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Phonon code

• Host: GitHub
• URL: https://atztogo.github.io/phonopy
• Owner: phonopy
• License: bsd-3-clause
• Created: 2012-12-11T08:08:20.000Z (about 12 years ago)
• Default Branch: develop
• Last Pushed: 2024-12-20T14:36:04.000Z (2 months ago)
• Last Synced: 2024-12-22T09:45:53.289Z (2 months ago)
• Language: Python
• Homepage: http://phonopy.github.io/phonopy/
• Size: 50.8 MB
• Stars: 368
• Watchers: 28
• Forks: 223
• Open Issues: 18
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

Awesome Lists containing this project

• awesome-python-chemistry - phonopy - An open source package for phonon calculations at harmonic and quasi-harmonic levels. (Simulations)

README

        
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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

  ```json

  "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

```bash

% pytest

```