diff --git a/containers/icomse/dockerfile_icomse b/containers/icomse/dockerfile_icomse index 045f7c9..311447e 100644 --- a/containers/icomse/dockerfile_icomse +++ b/containers/icomse/dockerfile_icomse @@ -5,7 +5,7 @@ ENV CONDA_OVERRIDE_CUDA="12.0" RUN conda update -n base -c defaults conda && \ conda info && \ conda install libarchive mamba -n base -c conda-forge && \ - mamba install -c conda-forge "hoomd=4.7.0=*gpu*" "cuda-version=12.0" vim openssh mbuild gsd ipython ipykernel mdanalysis foyer freud ipywidgets scipy numpy physical_validation matplotlib jupyter pandas flowermd nglview mdanalysis openff-toolkit + mamba install -c conda-forge "hoomd=4.7.0=*gpu*" "cuda-version=12.0" vim openssh mbuild gsd ipython ipykernel mdanalysis foyer freud ipywidgets scipy numpy physical_validation matplotlib jupyter pandas flowermd nglview mdanalysis libarchive openff-toolkit # configure unprivileged user RUN useradd --create-home --shell /bin/bash icomse-software