FROM mambaorg/micromamba:2.0.5
RUN micromamba install -y -n base -c conda-forge --strict-channel-priority "conda-forge::nwchem=7.3.1" \
 && micromamba clean -afy \
 && find /opt/conda -name '*.a' -delete
# The conda activation script sets these; there is no activation at run time.
ENV PATH=/opt/conda/bin:$PATH LANG=C.UTF-8 \
    NWCHEM_BASIS_LIBRARY=/opt/conda/share/nwchem/libraries/ \
    NWCHEM_NWPW_LIBRARY=/opt/conda/share/nwchem/libraryps/ \
    OMPI_MCA_rmaps_base_oversubscribe=1
USER 65534:65534
WORKDIR /work/out
ENTRYPOINT []
