espaloma_charge and openff-toolkit

[ldamore]

Hi, I tried to install the latest version of the openff-toolkit 0.12 together with espaloma_charge, but both conda and mamba were not able to make it. I had to pin python=3.9 and that made me able to install ambertools=22, then finally the toolkit. I think this is something to bear in mind, as I guess other people might be interested in using espaloma with the openff-toolkit.

[mikemhenry]

Transferring this issue to our espaloma_charge issue tracker. I am investigating this now. We do want users to be able to easily use espaloma_charge with the openff-toolkit. I will attempt to reproduce. How did you install espaloma_charge and how did you install the openff-toolkit? Can you post the commands you tried and their output? Thanks!

[j-wags]

Was this by any chance concurrent with upgrading a computer from Mac OSX 12 to 13? I ran into an issue with that a week ago.

[mikemhenry]

@ldamore I was able to install espaloma_charge and the openff-toolkit with:

$ conda create -n espaloma-charge -c conda-forge openff-toolkit
$ conda activate espaloma-charge
$ pip install espaloma_charge

And then I was able to run the examples in the README. Let me know if you have any issues.

[ldamore]

@j-wags nope, I was trying to install it on a linux workstation..

@mikemhenry so the trick is in the installation order, my issue came from doing:

$ conda create -n espaloma-charge $ conda activate espaloma-charge $ conda install pip $ pip install espaloma_charge $ conda install -c conda-forge openff-toolkit

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: failed with initial frozen solve. Retrying with flexible solve. Solving environment: - Found conflicts! Looking for incompatible packages. >failed

UnsatisfiableError: The following specifications were found to be incompatible with each other:

Output in format: Requested package -> Available versionsThe following specifications were found to be incompatible with your system:

• feature:/linux-64::__glibc==2.17=0
• openff-toolkit -> openmm[version='>=7.6'] -> __glibc[version='>=2.17|>=2.17,<3.0.a0']
• python=3.11 -> libgcc-ng[version='>=11.2.0'] -> __glibc[version='>=2.17']

Your installed version is: 2.17

For the last step I also let mamba solving the env, however it also failed. Thanks both for having a look into it!