Dockerfile

FROM continuumio/miniconda3

WORKDIR /app

# Copy the repository content
COPY . /app

# Create the conda environment
RUN conda env create -f Python/spg-7.3.yml

# Set path to use the environment by default
ENV PATH=/opt/conda/envs/spg-7.3/bin:$PATH
ENV PATH=/app/Python:$PATH

# Set NSLOTS env var default
ENV NSLOTS=1

# Allow running as root for OpenMPI
ENV OMPI_ALLOW_RUN_AS_ROOT=1
ENV OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1

# Create .nwchemrc file
RUN echo "nwchem_basis_library /opt/conda/envs/spg-7.3/share/nwchem/libraries/" > /root/.nwchemrc && \
    echo "nwchem_nwpw_library /opt/conda/envs/spg-7.3/share/nwchem/libraryps/" >> /root/.nwchemrc && \
    echo "ff_amber_library /opt/conda/envs/spg-7.3/share/nwchem/amber_s/" >> /root/.nwchemrc && \
    echo "ff_spce_library /opt/conda/envs/spg-7.3/share/nwchem/solvents/" >> /root/.nwchemrc && \
    echo "ff_charmm_source /opt/conda/envs/spg-7.3/share/nwchem/charmm_s/" >> /root/.nwchemrc && \
    echo "ff_charmm_param /opt/conda/envs/spg-7.3/share/nwchem/charmm_p/" >> /root/.nwchemrc

# Default: drop into a shell
CMD ["/bin/bash"]