Update: v0.1.0 - Githubissues

tbereau / auto_martini

Automatic MARTINI parametrization of small organic molecules

GNU General Public License v2.0

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Update: v0.1.0 #30

Closed anabiman closed 3 years ago

anabiman commented 3 years ago

Summary

This update introduces the following changes:

Adds pytest routines and test files for validation
Provides a conda environment file for easy installation
Removes the old circleCI and travisCI config files, and replaces them with Github actions CI
Automates version control with versioneer
Fixes few minor bugs

Notes

This PR does not modify any of the scientific algorithms. Please test carefully before merging.

Testing

To test, simply clone the repo:

git clone https://github.com/andrew-abimansour/auto_martini auto_martini_v0.1.0

Note that Github CI already tested and validated this PR (link).

Releasing

From the src dir, run:

git tag v0.1.0
git push --tags

This will release auto_martini v0.1.0 on github.

anabiman commented 3 years ago

Ah I missed that one. Fixed!