add mpi stuff to docker

choderalab · Jul 27, 2023 · c5a6af5 · c5a6af5
1 parent e1a3755
commit c5a6af5
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/docker/Dockerfile b/docker/Dockerfile
@@ -18,7 +18,7 @@ USER $MAMBA_USER
 # https://docs.python.org/3/using/cmdline.html#cmdoption-u
 ENV PYTHONUNBUFFERED=1
 
-RUN micromamba install -y -n base -c conda-forge -c openeye openeye-toolkits git pytest-xdist pytest-attrib mmpi4py piplus "perses==$VERSION" cudatoolkit=11.2 && \
+RUN micromamba install -y -n base -c conda-forge -c openeye openeye-toolkits git pytest-xdist pytest-attrib mpiplus mpich mpi mpi4py clusterutils  "perses==$VERSION" cudatoolkit=11.2 && \
     micromamba clean --all --yes
 
 # Make directory and tell openeye where to find