Contribute

How to contribute to KIMMDY

KIMMDY uses conventional commits and semantic versioning, automated via release please.

If a PR adds multiple commits, we use the squash and merge option to keep the commit history clean. If a PR unavoidably contains changes the message can be edited before merging to ensure release please picks up all changes.

The following example message (first line is the title in the GitHub UI, the rest is the body in the window below):

feat: this is a release-please test

It should add 3 features and a 2 fixes
Maybe this first body is the important
part of the commit message

fix(ci): release please adds all the things
  BREAKING-CHANGE: does this work?

feat(ci): update encode to support unicode
  do I add a body here?

feat(ci): what if this doesn't have a body?

fix(ci): or this?

Generates the following changelog:

:robot: I have created a release *beep* *boop*
---


## [4.0.0](https://github.com/graeter-group/kimmdy/compare/v3.6.0...v4.0.0) (2023-08-11)


### ⚠ BREAKING CHANGES

* **ci:** does this work?

### Features

* **ci:** update encode to support unicode ([d9f16ad](https://github.com/graeter-group/kimmdy/commit/d9f16adb7470479a9e700ffd86597784caa2afe7))
* **ci:** what if this doesn't have a body? ([d9f16ad](https://github.com/graeter-group/kimmdy/commit/d9f16adb7470479a9e700ffd86597784caa2afe7))
* this is a release-please test ([d9f16ad](https://github.com/graeter-group/kimmdy/commit/d9f16adb7470479a9e700ffd86597784caa2afe7))


### Bug Fixes

* **ci:** or this? ([d9f16ad](https://github.com/graeter-group/kimmdy/commit/d9f16adb7470479a9e700ffd86597784caa2afe7))
* **ci:** release please adds all the things ([d9f16ad](https://github.com/graeter-group/kimmdy/commit/d9f16adb7470479a9e700ffd86597784caa2afe7))

---
This PR was generated with [Release Please](https://github.com/googleapis/release-please). See [documentation](https://github.com/googleapis/release-please#release-please).

Local testing

For developoment, we provide a docker image containing gromacs and multiple python versions to test against.
To run the test locally, you must:

  • install docker
  • install act, easiest option is with github cli
    • install github cli (gh)
    • gh extension install https://github.com/nektos/gh-act
  • run tests with gh extension exec act -j test --artifact-server-path ./artifacts
    • customize which python versions to test in tox.ini
    • html coverage report is exported into artifacts
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