Update

Author: calvinp0

devtools/install_rmg.sh

@@ -62,13 +62,13 @@ if [[ "$MODE" == "package" ]]; then
     if $COMMAND_PKG env list | awk '{print $1}' | grep -qx "$ENV_NAME"; then
         echo ">>> Updating existing environment: $ENV_NAME"
         $COMMAND_PKG install -n "$ENV_NAME" -y -c rmg -c conda-forge \
-            "python=3.9" "conda-forge::numpy>=1.10.0,<2" "blas=*=openblas" "rmg==${RMG_VERSION}" \
-            "connie::symmetry"
+            "python=3.9" "conda-forge::numpy>=1.10.0,<2" "blas=*=openblas" "conda-forge::numdifftools" \
+            "rmg==${RMG_VERSION}" "connie::symmetry"
     else
         echo ">>> Creating new environment: $ENV_NAME"
         $COMMAND_PKG create -n "$ENV_NAME" -y -c rmg -c conda-forge \
-            "python=3.9" "conda-forge::numpy>=1.10.0,<2" "blas=*=openblas" "rmg==${RMG_VERSION}" \
-            "connie::symmetry"
+            "python=3.9" "conda-forge::numpy>=1.10.0,<2" "blas=*=openblas" "conda-forge::numdifftools" \
+            "rmg==${RMG_VERSION}" "connie::symmetry"
     fi
 fi
 

docs/source/installation.rst

@@ -57,7 +57,7 @@ Install dependencies
 - Install the packaged RMG release (RMG-Py + RMG-database + Arkane) into a dedicated environment::
 
     mamba create -n rmg_env -c rmg -c conda-forge python=3.9 conda-forge::numpy>=1.10.0,<2 \
-        blas=*=openblas rmg=3.3.0 connie::symmetry
+        blas=*=openblas conda-forge::numdifftools rmg=3.3.0 connie::symmetry
 
   Arkane should be run from that environment (ARC does this automatically for statmech)::