Dockerfile

FROM continuumio/miniconda3:4.9.2
RUN conda install -c psi4/label/dev -c conda-forge psi4 dftd3 mp2d qcengine qcfractal rdkit geometric
ADD manager.yml /etc/qcfractal-manager/manager.yaml
RUN groupadd -g 999 qcfractal && \
    useradd -m -r -u 1000 -g qcfractal qcfractal
# RUN apt-get update && apt-get install -y iputils-ping
# RUN timeout -i 2 ping 34.28.232.61
ENV PATH /opt/local/conda/envs/base/bin/:$PATH
ENTRYPOINT qcfractal-manager --config-file /etc/qcfractal-manager/manager.yaml