FROM mambaorg/micromamba:2.0.5
RUN micromamba install -y -n base -c conda-forge --strict-channel-priority "conda-forge::openmm=8.6.1" \
 && micromamba clean -afy \
 && find /opt/conda -name '*.a' -delete
COPY --chmod=755 run_md.py /opt/driver/run_md.py
ENV PATH=/opt/conda/bin:$PATH LANG=C.UTF-8 OPENMM_CPU_THREADS=2
USER 65534:65534
WORKDIR /work/out
ENTRYPOINT []
