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15 lines
658 B
Docker
15 lines
658 B
Docker
# Useful links:
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# https://github.com/docker/buildx/issues/476
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# Sometimes need to run sudo service docker restart to build correctly
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# https://stackoverflow.com/questions/50309605/reading-input-files-with-docker
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# Example command:
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# nvidia-docker run -it --rm -v ${PWD}:/host_pwd --workdir /host_pwd wukevin:gromacs-latest generated_0_proteinmpnn_residues_0.pdb
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FROM nvcr.io/hpc/gromacs:2022.3
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# Should already come with python3; just copy in files
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COPY gromacs.py /usr/local/bin/gromacs.py
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COPY mdp /usr/local/bin/mdp
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ENTRYPOINT [ "python3", "/usr/local/bin/gromacs.py", "--gmxbin", "/usr/local/gromacs/avx2_256/bin/gmx", "--mdp", "/usr/local/bin/mdp/"] |