openff-toolkit

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Hi,

Is there any chance Open Force Field might get a PPC64LE or noarch installation option?

Thanks!

We'd like to do one or both of these at some point in the future but, unfortunately, it's probably not something we can do in the short term. The OpenFF toolkit is pure Python, so it comes down tot he dependencies. Most are distributed as noarch and/or ppc64le, but some important ones don't seem to be: RDKit and OpenMM stick out to me at a glance. They can easy probably be compiled locally but I have not tried myself and don't have access to a PowerPC machine at the moment to test. I'm not sure about the OpenEye toolkits, if you happen to have a license.

(cc @j-wags @jaimergp @peastman)

We are actively working to migrate OpenMM to conda-forge, where we hope to be able to support both ppc64le and ARM packages. Hopefully this can be wrapped up quickly.

We might open an issue on the https://github.com/conda-forge/rdkit-feedstock to see if they could add ppc64le and ARM support as well, and at least find out what the roadblocks are.

Hi Matt and John,

Thank you for the information. I see the RDKit issue you mention. As for OpenMM (and ParmEd), I managed to get them working on a Summit-style cluster with these Conda installations:

conda install https://anaconda.org/omnia-dev/openmm/7.4.0/download/linux-ppc64le/openmm-7.4.0-py37_cuda101_0.tar.bz2
conda install -c jchodera parmed

It looks like I will be able to pre-parametrize our ligands on an x86 system then move them over to ppc64le systems using the magic of serialization.

As a side note, I'd just like to say that the work you folks are doing is absolutely outstanding :)

Thank you all again, Gabriel

I had built those manually using recipes I created for building on Summit: https://github.com/inspiremd/conda-recipes-summit

Now that conda-forge has a mechanism for building for ppc64le and arm, however, we're very much hoping to get this working ASAP.

Opened an issue on the RKDit feedstock: https://github.com/conda-forge/rdkit-feedstock/issues/52

You can track the progress for ppc64le and aarch CF packages in this PR: https://github.com/conda-forge/openmm-feedstock/pull/23

Note these are not released, so you would need to run conda build recipe on that repo on Summit to manually compile it yourself.

There are some issues with the CPU platform on ppc64le if it's compiled with GCC 8.x, but GCC 7.x works fine. Other platforms are not affected.

Updates on this:

• OpenMM 7.5 will work ok with ppc64le - see https://github.com/conda-forge/openmm-feedstock/pull/23
• RDKit is now being distributed for ppc64le on conda-forge - see https://github.com/conda-forge/rdkit-feedstock/pull/54
• AmberTools too - see https://github.com/conda-forge/ambertools-feedstock/pull/16

Having OpenMM on conda-forge is still ongoing, but we will get there. Is any other critical dependency I am missing?

This is now a bit stale - this probably works now given the improvements to upstream packaging, but it still might not.

If this is still desired and it does not work, please re-open.