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haddocking / haddock3

Official repo of the modular BioExcel version of HADDOCK
https://www.bonvinlab.org/haddock3
Apache License 2.0
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Add OpenMM to the Dockerfile #1115

Open rvhonorato opened 1 month ago

rvhonorato commented 1 month ago

Desired feature/enhancement

Add OpenMM installation to the dockerfile

Motivation

Currently we provide haddock3 as package https://github.com/haddocking/haddock3/pkgs/container/haddock3 but with a very minimal setup; https://github.com/haddocking/haddock3/blob/ccb3aea581e0a0a930c21f36d135edf1bbdaad06/Dockerfile#L2-L7

Ideally this package should contain the "full" suite, including extra dependencies such as OpenMM.

Description

We can use https://github.com/i-VRESSE/haddock3-webapp/blob/main/deploy/Dockerfile.bartenderhaddock3 as a reference point

Additional context

sverhoeven commented 1 month ago

In the webapp I ran openmm successfully before haddock3 required numpy=2 (on 4 oct), so image https://github.com/i-VRESSE/haddock3-webapp/pkgs/container/bartender/284614460?tag=v0.3.8 would be the image that still had working openmm.

VGPReys commented 2 weeks ago

Also now can be installed using pip install openmm !

sverhoeven commented 2 weeks ago

On https://pypi.org/project/OpenMM/#files there is no wheel for linux arm, 

docker run -ti --rm --platform=linux/arm64 --entrypoint bash python:3.12
root@64dc900ff4cc:/# pip install openmm
ERROR: Could not find a version that satisfies the requirement openmm (from versions: none)

So if you want a make a Docker image that can run on arm you will still need to compile openmm.