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chrisjsewell / ase-notebook

Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.
https://ase-notebook.readthedocs.io
MIT License
27 stars 8 forks source link
ase jupyter-notebook notebook pymatgen-structures svg threejs visualisation

readme

ase-notebook

CI Status Coverage CircleCI Code style: black RTD PyPI Conda

A highly configurable 2D (SVG) & 3D (threejs) visualisation creator for ASE/Pymatgen structures, within the Jupyter Notebook.

Example SVG

Purpose

To create atomic configuration visualisations, principally within a Jupyter Notebook.

Contributing

Contributions are very welcome.

The following will discover and run all unit test:

>> pip install -e .[testing]
>> pytest -v

Coding Style Requirements

The code style is tested using flake8, with the configuration set in .flake8, and code should be formatted with black.

Installing with ase-notebook[code_style] makes the pre-commit package available, which will ensure these tests are passed by reformatting the code and testing for lint errors before submitting a commit. It can be setup by:

>> cd ase-notebook
>> pre-commit install

Optionally you can run black and flake8 separately:

>> black .
>> flake8 .

Editors like VS Code also have automatic code reformat utilities, which can adhere to this standard.

License

See LICENSE file

Issues

If you encounter any problems, please file an issue along with a detailed description.