Zhiyi Wu

Thank you. I will give it a try.

The new ABFE workflow gives a easy to use script of performing all the aforementioned analysis https://alchemlyb.readthedocs.io/en/latest/workflows/alchemlyb.workflows.ABFE.html

The new ABFE workflow gives a easy to use script of performing all the aforementioned analysis https://alchemlyb.readthedocs.io/en/latest/workflows/alchemlyb.workflows.ABFE.html

Close due to inactivity.

@orbeckst Ok, I guess we have to remove the support for python 3.12. I used to have this problem with python 3.12 before with `mamba-org/provision-with-micromamba@main`. Then I had a look...

@orbeckst Yes, I'm fixing that now. I think it might be good for alchemtest to adopt the MolSSI cookiecutter then we could merge those fixed from them easily.

@orbeckst I think we could do the release before the doc PR as the doc will not affect the release. I have deployed to test pypi and tested it locally...

I don't think there are significant features that are not implemented in the 2.0.0. But I do feel that the documentation could benefit.

I'm not quite sure of what is the best way to tackle this problem. The dependency list of alchemlyb is quite simple, where we just depends on pymbar and pymbar...

Ok, after a good seven hours, it tells me that ``` {"type": "RuntimeError", "message": "ConvergenceFailure: The optimization failed to converge.\nNone", "traceback": "Traceback (most recent call last):\n File \"/home/ubuntu/miniconda3/envs/bespokefit-xtb/lib/python3.9/site-packages/celery/app/trace.py\", line 451,...