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Open Source Science

https://github.com/lamalab-org/structuregraph-helpers

Helpers for working with pymatgen structure graphs.

https://github.com/lamalab-org/structuregraph-helpers

Science Score: 13.0%

This score indicates how likely this project is to be science-related based on various indicators:

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    CITATION.cff file
  • ✓
    codemeta.json file
    Found codemeta.json file
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    .zenodo.json file
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    DOI references
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    Academic publication links
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    Scientific vocabulary similarity
    Low similarity (15.9%) to scientific vocabulary

Keywords

chemistry computational-materials-science graph materials-informatics materials-science pymatgen structure structure-graph
Last synced: 9 months ago · JSON representation

Repository

Helpers for working with pymatgen structure graphs.

Basic Info
Statistics
  • Stars: 12
  • Watchers: 2
  • Forks: 3
  • Open Issues: 11
  • Releases: 3
Topics
chemistry computational-materials-science graph materials-informatics materials-science pymatgen structure structure-graph
Created almost 4 years ago · Last pushed over 1 year ago
Metadata Files
Readme Contributing License

README.md

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

```python import structuregraph_helpers as sgh

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

graphhash = sgh.hash.decoratedgraphhash(structuregraph) scaffoldhash = sgh.hash.decoratedscaffoldhash(structuregraph) ```

🚀 Installation

The most recent release can be installed from PyPI with:

bash $ pip install structuregraph_helpers

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

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

To install in development mode, use the following:

bash $ 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: ```shell $ tox ``` Additionally, these tests are automatically re-run with each commit in a [GitHub Action](https://github.com/kjappelbaum/structuregraph-helpers/actions?query=workflow%3ATests). ### 📦 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: ```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.

Owner

  • Name: Laboratory for AI for Materials
  • Login: lamalab-org
  • Kind: organization

Research group led by Kevin Maik Jablonka

GitHub Events

Total
  • Watch event: 1
  • Fork event: 2
Last Year
  • Watch event: 1
  • Fork event: 2

Issues and Pull Requests

Last synced: 9 months ago

All Time
  • Total issues: 13
  • Total pull requests: 5
  • Average time to close issues: about 9 hours
  • Average time to close pull requests: 39 minutes
  • Total issue authors: 1
  • Total pull request authors: 3
  • Average comments per issue: 0.38
  • Average comments per pull request: 0.4
  • Merged pull requests: 4
  • Bot issues: 0
  • Bot pull requests: 1
Past Year
  • Issues: 0
  • Pull requests: 1
  • Average time to close issues: N/A
  • Average time to close pull requests: N/A
  • Issue authors: 0
  • Pull request authors: 1
  • Average comments per issue: 0
  • Average comments per pull request: 0.0
  • Merged pull requests: 0
  • Bot issues: 0
  • Bot pull requests: 1
View more stats
Top Authors
Issue Authors
  • kjappelbaum (13)
Pull Request Authors
  • kjappelbaum (3)
  • janosh (1)
Top Labels
Issue Labels
enhancement (4) documentation (1)
Pull Request Labels

Dependencies

.github/workflows/changelog.yml actions
  • BobAnkh/auto-generate-changelog master composite
  • actions/checkout v2 composite
.github/workflows/tests.yml actions
  • actions/checkout v2 composite
  • actions/setup-python v2 composite
pyproject.toml pypi
setup.py pypi