diff --git a/README.md b/README.md index 37b2952..bf76973 100644 --- a/README.md +++ b/README.md @@ -1,7 +1,7 @@ # CCPBioSim OpenForcefield Workshop [![ci](https://github.com/ccpbiosim/openff-workshop/actions/workflows/build.yaml/badge.svg?branch=main)](https://github.com/ccpbiosim/openff-workshop/actions/workflows/build.yaml) -[![latest](https://img.shields.io/badge/dynamic/json?url=https%3A%2F%2Fccpbiosim.github.io%2Fworkshop.json&query=%24.containers.openff-workshop.latest&labelColor=grey&logo=github&logoColor=white&label=latest&color=purple)](https://github.com/ccpbiosim/openff-workshop/pkgs/container/openff-workshop) +[![latest](https://img.shields.io/badge/dynamic/json?url=https%3A%2F%2Fccpbiosim.github.io%2Fassets.json&query=%24.containers.openff-workshop.latest&labelColor=grey&logo=github&logoColor=white&label=latest&color=purple)](https://github.com/ccpbiosim/openff-workshop/pkgs/container/openff-workshop) [![issues](https://img.shields.io/github/issues/ccpbiosim/openff-workshop?logo=github&labelColor=grey)](https://github.com/CCPBioSim/openff-workshop/issues) [![pr](https://img.shields.io/github/issues-pr/ccpbiosim/openff-workshop?logo=github&labelColor=grey)](https://github.com/CCPBioSim/openff-workshop/pulls) diff --git a/docker/Dockerfile b/docker/Dockerfile index 7e2bb6e..8b06ffd 100644 --- a/docker/Dockerfile +++ b/docker/Dockerfile @@ -9,11 +9,10 @@ USER $NB_USER WORKDIR $HOME # Install workshop deps -RUN conda install -y -c conda-forge \ - conda-forge::openff-toolkit-examples=0.19.0 \ - conda-forge::openff-interchange=0.5.4 \ - conda-forge::packmol=21.2.1 \ - conda-forge::ambertools=26.0 \ +RUN mamba install -y -c conda-forge \ + conda-forge::openff-toolkit-examples>=0.19.0 \ + conda-forge::openff-interchange>=0.5.4 \ + conda-forge::ambertools>=26.3 \ conda-forge::MDAnalysis=2.10.0 \ conda-forge::prolif=2.2.1 \ conda-forge::py3dmol=2.5.4 \ @@ -29,6 +28,5 @@ RUN rm -rf .gitignore .pre-commit-config.yaml environment.yaml LICENSE Makefile # Copy updated lab workspace #COPY --chown=1000:100 docker/default-37a8.jupyterlab-workspace /home/jovyan/.jupyter/lab/workspaces/default-37a8.jupyterlab-workspace - # Always finish with non-root user as a precaution. USER $NB_USER