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Bound gsd version
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pabloferz committed Jun 7, 2024
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2 changes: 1 addition & 1 deletion Dockerfile
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Expand Up @@ -3,7 +3,7 @@ FROM ssages/pysages-openmm
WORKDIR /

RUN python -m pip install --upgrade pip
RUN python -m pip install ase dill gsd matplotlib "pyparsing<3"
RUN python -m pip install ase dill "gsd<3.3" matplotlib "pyparsing<3"

# Install JAX and JAX-based libraries
RUN python -m pip install --upgrade "jax[cuda]" -f https://storage.googleapis.com/jax-releases/jax_cuda_releases.html
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