mirror of
https://github.com/OpenFreeEnergy/openfe.git
synced 2026-06-05 06:44:24 +08:00
27 lines
1.0 KiB
Docker
27 lines
1.0 KiB
Docker
FROM mambaorg/micromamba:1.4.1
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LABEL org.opencontainers.image.source=https://github.com/OpenFreeEnergy/openfe
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LABEL org.opencontainers.image.description="A Python package for executing alchemical free energy calculations."
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LABEL org.opencontainers.image.licenses=MIT
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# OpenFE Version we want to build
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ARG VERSION
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# install ps
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USER root
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RUN apt-get update && apt-get install -y --no-install-recommends \
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procps \
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&& rm -rf /var/lib/apt/lists/*
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USER $MAMBA_USER
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# Don't buffer stdout & stderr streams, so if there is a crash no partial buffer output is lost
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# https://docs.python.org/3/using/cmdline.html#cmdoption-u
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ENV PYTHONUNBUFFERED=1
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COPY --chown=$MAMBA_USER:$MAMBA_USER production/environment.yml /tmp/env.yaml
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RUN micromamba install -y -n base git "openfe==$VERSION" -f /tmp/env.yaml && \
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micromamba clean --all --yes
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# Ensure that conda environment is automatically activated
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# https://github.com/mamba-org/micromamba-docker#running-commands-in-dockerfile-within-the-conda-environment
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ARG MAMBA_DOCKERFILE_ACTIVATE=1
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