Skip to main content

Utilities for working with structure graphs

Project description

structuregraph_helpers

Tests Cookiecutter template from @cthoyt PyPI PyPI - Python Version PyPI - License Documentation Status Code style: black

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:

  1. Uses BumpVersion to switch the version number in the setup.cfg and src/structuregraph_helpers/version.py to not have the -dev suffix
  2. Packages the code in both a tar archive and a wheel
  3. Uploads to PyPI using twine. Be sure to have a .pypirc file configured to avoid the need for manual input at this step
  4. Push to GitHub. You'll need to make a release going with the commit where the version was bumped.
  5. 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.

Project details


Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

structuregraph_helpers-0.0.9.tar.gz (94.8 kB view details)

Uploaded Source

Built Distribution

structuregraph_helpers-0.0.9-py3-none-any.whl (71.7 kB view details)

Uploaded Python 3

File details

Details for the file structuregraph_helpers-0.0.9.tar.gz.

File metadata

File hashes

Hashes for structuregraph_helpers-0.0.9.tar.gz
Algorithm Hash digest
SHA256 b7e05a080c832c53fc7d48f8a91653c95ec4ea79e5e199dc6d2e3adb6a6eb644
MD5 d3c8ddc12c54ebe3f0d3a9db47f8bdc8
BLAKE2b-256 7841b5fd49d4c5dcdb944d84b7a25f57d7f66ec0e591233d97192e5f9d7d0250

See more details on using hashes here.

File details

Details for the file structuregraph_helpers-0.0.9-py3-none-any.whl.

File metadata

File hashes

Hashes for structuregraph_helpers-0.0.9-py3-none-any.whl
Algorithm Hash digest
SHA256 6e872f8b6d0ca0ab8c9f3ae52b2014947f6f2f2d94527619ac9bc7173de21b60
MD5 b10969ae0a8d595f6a3b94a127e8ac03
BLAKE2b-256 ab7cd74f36987288388272d92740f3895e831350a0d2939bd12b3a112265c57a

See more details on using hashes here.

Supported by

AWS AWS Cloud computing and Security Sponsor Datadog Datadog Monitoring Fastly Fastly CDN Google Google Download Analytics Microsoft Microsoft PSF Sponsor Pingdom Pingdom Monitoring Sentry Sentry Error logging StatusPage StatusPage Status page