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Add OpenMM to the Dockerfile #1115

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rvhonorato opened this issue Oct 24, 2024 · 3 comments
Open

Add OpenMM to the Dockerfile #1115

rvhonorato opened this issue Oct 24, 2024 · 3 comments
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CI / repository Continuous integration or repository organization enhancement Enhancing an existing feature of adding a new one

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@rvhonorato
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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;

haddock3/Dockerfile

Lines 2 to 7 in ccb3aea

FROM python:3.12
WORKDIR /opt/software
COPY . .
RUN pip install .
WORKDIR /data
ENTRYPOINT [ "haddock3" ]

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

@rvhonorato rvhonorato added enhancement Enhancing an existing feature of adding a new one CI / repository Continuous integration or repository organization labels Oct 24, 2024
@sverhoeven
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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
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VGPReys commented Nov 13, 2024

Also now can be installed using pip install openmm !

@sverhoeven
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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.

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3 participants