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openmm quicker build #162

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sverhoeven opened this issue Oct 17, 2024 · 0 comments
Open

openmm quicker build #162

sverhoeven opened this issue Oct 17, 2024 · 0 comments

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@sverhoeven
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sverhoeven commented Oct 17, 2024

Is your feature request related to a problem? Please describe.
In deploy/Dockerfile.bartenderhaddock3 the openmm is compiled from source. This takes a long time especially on emulated linux arm64.

Describe the solution you'd like
Install from pypi, but https://pypi.org/project/OpenMM/#files is missing linux arm64 wheel and is not latest (8.1.1 on pypi, 8.1.2 on GH)

Describe alternatives you've considered
Install old version with OS package manager, but in python:3.9-slim-bookworm Docker image 7.7 is available.
Could maybe use mamba/conda to install it.

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