diff --git a/containers/dockerfile b/containers/dockerfile new file mode 100644 index 00000000..ec38eea4 --- /dev/null +++ b/containers/dockerfile @@ -0,0 +1,19 @@ +FROM cmelab/gpuhoomd3conda:latest + +USER root + +RUN conda activate base + +WORKDIR /opt && chmod u+rwx . + +# install in base conda env +RUN git clone https://github.com/cmelab/hoomd-organics && \ + cd hoomd-organics && \ + conda env update -n base -f environment-gpu.yml && \ + conda clean --all --yes -f + +WORKDIR hoomd-organics + +RUN python -m pip install --user -e . + +USER icomse-software:icomse-software \ No newline at end of file