wehs7661 / ensemble_md

A python package for performing GROMACS simulation ensembles
MIT License
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A list of todos for the next release of `ensemble_md` #41

Closed wehs7661 closed 6 months ago

wehs7661 commented 7 months ago

Here we list the todos that should be done before the next release of the ensemble_md package. The release number has not been finalized and can be either 0.10.0 or 1.0.0 depending on the status of the paper review. Overall, the todos are to improve the code coverage and the documentation of the package. This issue includes updated components from the plans mentioned in issues #7, #26, and #33, as parts of them have become outdated.

Improving the code coverage

Note that we do not include adding unit tests for analysis/msm_analysis.py since MSM analysis for REXEE is a WIP.

Potentially, we might want to consider adding regression tests for the CLIs.

Improving the documentation

Potentially, we might want to add some simple tutorials before the next release.

wehs7661 commented 6 months ago

Closing the issue since all tasks listed here have been completed! Version 1.0.0 will be released upon the completion of PR #52 and the publication of the REXEE paper! 🤩