aimnetcentral

AIMNet Machine Learned Interatomic Potential

• Github repository: https://github.com/isayevlab/aimnetcentral/
• Documentation https://isayevlab.github.io/aimnetcentral/

Getting started with your project

First, create a repository on GitHub with the same name as this project, and then run the following commands:

git init -b main
git add .
git commit -m "init commit"
git remote add origin [email protected]:isayevlab/aimnetcentral.git
git push -u origin main

Finally, install the environment and the pre-commit hooks with

make install

You are now ready to start development on your project! The CI/CD pipeline will be triggered when you open a pull request, merge to main, or when you create a new release.

To finalize the set-up for publishing to PyPI or Artifactory, see here. For activating the automatic documentation with MkDocs, see here. To enable the code coverage reports, see here.

Releasing a new version

• Create an API Token on PyPI.
• Add the API Token to your projects secrets with the name PYPI_TOKEN by visiting this page.
• Create a new release on Github.
• Create a new tag in the form *.*.*.
• For more details, see here.

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Repository initiated with fpgmaas/cookiecutter-poetry.