openff

cmelab · Jul 11, 2024 · 18b1529 · 18b1529
1 parent 0ef726e
commit 18b1529
Showing 1 changed file with 1 addition and 1 deletion.
diff --git 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 ovito
+    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
 
 # configure unprivileged user
 RUN useradd --create-home --shell /bin/bash icomse-software