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.cfgandsrc/structuregraph_helpers/version.pyto not have the-devsuffix - Packages the code in both a tar archive and a wheel
- Uploads to PyPI using
twine. Be sure to have a.pypircfile 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 minorafter.
1 maintainer
Metadata
1 maintainer
Release files for structuregraph-helpers 0.0.9
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| structuregraph_helpers-0.0.9.tar.gz | 94.8 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| structuregraph_helpers-0.0.9-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 166.4 kB
Release files / structuregraph_helpers-0.0.9.tar.gz
| Download URL | structuregraph_helpers-0.0.9.tar.gz |
|---|---|
| Size | 94.8 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
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|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/4.0.1 CPython/3.8.13
|
Release files / structuregraph_helpers-0.0.9-py3-none-any.whl
| Download URL | structuregraph_helpers-0.0.9-py3-none-any.whl |
|---|---|
| Size | 71.7 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
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|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/4.0.1 CPython/3.8.13
|
