Refactor installation process to add 'install-ci' target and improve environment handling in RMG-Py installer

Author: calvinp0

.github/workflows/ci.yml

@@ -65,10 +65,10 @@ jobs:
           key: ${{ runner.os }}-rmgpy-${{ hashFiles('ARC/devtools/install_rmg.sh') }}
           restore-keys: ${{ runner.os }}-rmgpy-
 
-      - name: Install all extras
+      - name: Install all extras - CI
         shell: micromamba-shell {0}
         working-directory: ARC
-        run: bash devtools/install_all.sh --no-clean
+        run: make install-ci
 
       - name: Run Unit Tests
         shell: micromamba-shell {0}

Makefile

@@ -7,7 +7,7 @@
 DEVTOOLS_DIR := devtools
 
 .PHONY: all help clean test test-unittests test-functional test-all \
-        install-all install-molecule install-rmgdb install-autotst install-gcn \
+        install-all install-ci install-molecule install-rmgdb install-autotst install-gcn \
         install-gcn-cpu install-kinbot install-sella install-xtb install-torchani install-ob \
         lite check-env compile
 
@@ -25,6 +25,7 @@ help:
 	@echo ""
 	@echo "Installation:"
 	@echo "  install          Install all external dependencies"
+	@echo "  install-ci       Install all external dependencies for CI (no clean)"
 	@echo "  install-molecule Install molecule"
 	@echo "  install-rmgdb    Install RMG-database"
 	@echo "  install-autotst  Install AutoTST"
@@ -62,6 +63,10 @@ install:
 	@echo "Installing all external ARC dependencies..."
 	bash $(DEVTOOLS_DIR)/install_all.sh
 
+install-ci:
+	@echo "Installing all external ARC dependencies for CI (no clean)..."
+	bash $(DEVTOOLS_DIR)/install_all.sh --no-clean
+
 install-molecule:
 	bash $(DEVTOOLS_DIR)/install_molecule.sh
 

devtools/install_rmg.sh

@@ -62,18 +62,26 @@ export RMG_PY_PATH="$(realpath RMG-Py)"
 export RMG_DB_PATH="$(realpath RMG-database)"
 
 ###############################################################################
-# CREATE ENVIRONMENT
+# CREATE OR UPDATE rmg_env
 ###############################################################################
 cd "$RMG_PY_PATH"
-echo "📚 Creating conda env: $ENV_NAME"
-$COMMAND env create -n "$ENV_NAME" -f environment.yml || {
-    echo "⚠️ Environment likely exists; trying update..."
+echo "📚 Ensuring conda env: $ENV_NAME"
+
+if $COMMAND env list | grep -qE "^$ENV_NAME\s"; then
+    echo "📦 Updating existing env…"
     if [[ "$COMMAND" == micromamba ]]; then
-        micromamba env update -n "$ENV_NAME" --file environment.yml
+        $COMMAND env update -n "$ENV_NAME" --file environment.yml
     else
         $COMMAND env update -n "$ENV_NAME" -f environment.yml
     fi
-}
+else
+    echo "📦 Creating env from scratch…"
+    if [[ "$COMMAND" == micromamba ]]; then
+        $COMMAND env create -n "$ENV_NAME" --file environment.yml
+    else
+        $COMMAND env create -n "$ENV_NAME" -f environment.yml
+    fi
+fi
 
 ###############################################################################
 # COMPILE RMG