openff-evaluator conda installation problems about openff-evaluator

[barmoral]

Thank you for your help! Yes, I was able to install the old versions succesfully, but have not come around to try if everything works fine. I'll keep you posted if anything else comes up. I appreciate your time and attention!

[j-wags]

I'm able to run this pretty quickly with two changes:

• We're switching over to recommending people use the mamba package manager (conda install -c conda-forge mamba. Mamba is much faster than conda.
• Using mamba create instead of mamba install - install tries to update the current environment with minimal changes, but your environment above is using python 3.6 which major packages don't publish for any more, so the environment resolution is very complex. If you do create, it solves everything with no constraints.

Separately, YANK has fallen out of repair and so Evaluator dropped its YANK interface in July. So you probably want to pin openff-evaluator=0.4.3 in the mamba create command as well if you're looking to use YANK. As a replacement, Perses is rolling out support for hydration free energies instead, but my understanding is that it's still coming.

So basically, after you install mamba (the first bullet point), do mamba create -n evaluator_env -c conda-forge openff-evaluator=0.4.2. This solves the environment for me in just a few seconds.

Please let me know if this solves your issue!

[mattwthompson]

@barmoral are you still having issues with installation?