structuregraph-helpers

structuregraph_helpers

Utilities for working with pymatgen structure graphs.

💪 Getting Started

import structuregraph_helpers as sgh

mols, graphs, indices, centers, coordinates = sgh.subgraphg.get_subgraphs_as_molecules(structuregraph)

graph_hash = sgh.hash.decorated_graph_hash(structuregraph)
scaffold_hash = sgh.hash.decorated_scaffold_hash(structuregraph)

🚀 Installation

The most recent release can be installed from PyPI with:

$ pip install structuregraph_helpers

The most recent code and data can be installed directly from GitHub with:

$ pip install git+https://github.com/kjappelbaum/structuregraph-helpers.git

To install in development mode, use the following:

$ git clone git+https://github.com/kjappelbaum/structuregraph-helpers.git
$ cd structuregraph-helpers
$ pip install -e .

👐 Contributing

Contributions, whether filing an issue, making a pull request, or forking, are appreciated. See CONTRIBUTING.rst for more information on getting involved.

👋 Attribution

⚖️ License

The code in this package is licensed under the MIT License.

🍪 Cookiecutter

This package was created with @audreyfeldroy's cookiecutter package using @cthoyt's cookiecutter-snekpack template.

🛠️ For Developers

See developer instrutions

The final section of the README is for if you want to get involved by making a code contribution.

❓ Testing

After cloning the repository and installing tox with pip install tox, the unit tests in the tests/ folder can be run reproducibly with:

$ tox

Additionally, these tests are automatically re-run with each commit in a GitHub Action.

📦 Making a Release

After installing the package in development mode and installing tox with pip install tox, the commands for making a new release are contained within the finish environment in tox.ini. Run the following from the shell:

$ tox -e finish

This script does the following:

• Uses BumpVersion to switch the version number in the setup.cfg and src/structuregraph_helpers/version.py to not have the -dev suffix
• Packages the code in both a tar archive and a wheel
• Uploads to PyPI using twine. Be sure to have a .pypirc file configured to avoid the need for manual input at this step
• Push to GitHub. You'll need to make a release going with the commit where the version was bumped.
• Bump the version to the next patch. If you made big changes and want to bump the version by minor, you can use tox -e bumpversion minor after.