openff-evaluator

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Describe the bug

The installation of openff-evaluator in conda is failing to solve environment. The process is killed and installation does not go through.

To Reproduce

In a new/blank conda environment run the command "conda install -c conda-forge openff-evaluator".

Output

Collecting package metadata (current_repodata.json): done Solving environment: failed with initial frozen solve. Retrying with flexible solve. Solving environment: failed with repodata from current_repodata.json, will retry with next repodata source. Collecting package metadata (repodata.json): done Solving environment: - Killed

Computing environment (please complete the following information):

• Operating system: Linux (Ubuntu 20.04.6 LTS)
• Output of running conda list:

Name	Version	Build	Channel
_libgcc_mutex	0.1	conda_forge	conda-forge
_openmp_mutex	4.5	2_gnu	conda-forge
ca-certificates	2023.7.22	hbcca054_0	conda-forge
certifi	2016.9.26	py36_0	conda-forge
ld_impl_linux-64	2.40	h41732ed_0	conda-forge
libffi	3.4.2	h7f98852_5	conda-forge
libgcc-ng	13.2.0	h807b86a_2	conda-forge
libgomp	13.2.0	h807b86a_2	conda-forge
libnsl	2.0.0	h7f98852_0	conda-forge
libsqlite	3.43.0	h2797004_0	conda-forge
libstdcxx-ng	13.2.0	h7e041cc_2	conda-forge
libzlib	1.2.13	hd590300_5	conda-forge
ncurses	6.4	hcb278e6_0	conda-forge
openssl	1.1.1w	hd590300_0	conda-forge
pip	20.0.2	py36_1	conda-forge
python	3.6.15	hb7a2778_0_cpython	conda-forge
python_abi	3.6	2_cp36m	conda-forge
readline	8.2	h8228510_1	conda-forge
setuptools	49.6.0	py36h5fab9bb_3	conda-forge
sqlite	3.43.0	h2c6b66d_0	conda-forge
tk	8.6.13	h2797004_0	conda-forge
wheel	0.36.2	pyhd3deb0d_0	conda-forge
xz	5.2.6	h166bdaf_0	conda-forge

Additional context

I tried installing the "yank" package on a new conda environment too (using "conda install yank"), and got the same error as output. These issues might be related.

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!

@barmoral are you still having issues with installation?

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!