[RMS] Add check for the correct conda environment

Initialize Julia environment before installing RMS
Add extra debug info

Author: ssun30

.github/workflows/CI.yml

@@ -55,7 +55,7 @@ env:
   # RMS branch to use for ReactionMechanismSimulator installation
   RMS_BRANCH: for_rmg
   # Use standard RMS installation mode for install_rms.sh
-  RMS_MODE: standard
+  RMS_MODE: CI
   # julia parallel pre-compilation leads to race conditions and hangs, so we limit it to run in serial
   JULIA_NUM_PRECOMPILE_TASKS: 1
 

install_rms.sh

@@ -39,7 +39,25 @@ echo "Julia 1.10 binary path: $julia_path"
 
 # Get current conda environment name
 current_env=$(conda info --envs | grep '\*' | awk '{print $1}')
-echo "Current conda environment: $current_env"
+
+# Ask the user to confirm RMS is being installed in the correct
+# conda environemnt. Skip if this is run under CI.
+if [ "$RMS_MODE" != "CI" ]; then
+    echo "    Please confirm that you want to install RMS into the current conda environment: '$current_env'"
+    echo "    If this is not correct, abort and activate the correct environment before rerunning."
+    read -p "Proceed with installation in '$current_env'? (y/N): " confirm
+    case "$confirm" in
+    [yY][eE][sS]|[yY])
+        echo "✅ Proceeding with installation in '$current_env'"
+        ;;
+    *)
+        echo "❌ Aborted. Please activate the correct conda environment and try again."
+        exit 1
+        ;;
+    esac
+else
+    echo "Current conda environment: $current_env"
+fi
 
 # Set environment variables for the current environment, for future uses
 # https://juliapy.github.io/PythonCall.jl/stable/pythoncall/#If-you-already-have-Python-and-required-Python-packages-installed
@@ -89,28 +107,84 @@ if [ "$RMS_MODE" = "dev" ]; then
     echo "Using local RMS path: $RMS_PATH"
 fi
 
-if [ "$RMS_MODE" = "standard" ]; then
+# Initialize the Julia environment from Python using juliacall
+python << EOF
+import sys
+try:
+    from juliacall import Main
+    Main.seval('println("Active Julia environment: ", Base.active_project())')
+    Main.seval('println("Julia load path: ", Base.load_path())')
+    Main.seval('using Pkg')
+    Main.seval('Pkg.status()')
+except Exception as e:
+    print("❌ Error while initialize Julia environment:")
+    print(e)
+    sys.exit(1)
+EOF
+
+# Install RMS
+if [ "$RMS_MODE" = "standard" ] || [ "$RMS_MODE" = "CI" ]; then
     echo "Installing RMS from branch: $RMS_BRANCH"
     julia << EOF || echo "RMS standard install error - continuing anyway ¯\\_(ツ)_/¯"
     using Pkg
     Pkg.activate(ENV["PYTHON_JULIAPKG_PROJECT"])
     Pkg.add(Pkg.PackageSpec(name="ReactionMechanismSimulator", url="https://github.com/ReactionMechanismGenerator/ReactionMechanismSimulator.jl.git", rev="$RMS_BRANCH"))
     Pkg.instantiate()
-    using ReactionMechanismSimulator
+    try
+        @info "Loading RMS"
+        using ReactionMechanismSimulator
+        @info "RMS loaded successfully!"
+    catch err
+        @error "Failed to load RMS" exception=err
+        Base.show_backtrace(stderr, catch_backtrace())
+        exit(1)
+    end
 EOF
 elif [ "$RMS_MODE" = "dev" ]; then
     echo "Installing RMS in developer mode from path: $RMS_PATH"
     julia << EOF || echo "RMS developer install error - continuing anyway ¯\\_(ツ)_/¯"
     using Pkg
+    println(ENV["PYTHON_JULIAPKG_PROJECT"])
     Pkg.activate(ENV["PYTHON_JULIAPKG_PROJECT"])
     Pkg.develop(path="$RMS_PATH")
     Pkg.instantiate()
-    using ReactionMechanismSimulator
+    try
+        @info "Loading RMS"
+        using ReactionMechanismSimulator
+        @info "RMS loaded successfully!"
+    catch err
+        @error "Failed to load RMS" exception=err
+        Base.show_backtrace(stderr, catch_backtrace())
+        exit(1)
+    end
 EOF
 else
     echo "Unknown RMS_MODE: $RMS_MODE. Must be either 'standard' or 'dev'."
     exit 1
 fi
 
+julia_status=$?
+if [ $julia_status -ne 0 ]; then
+    echo "RMS installation failed!"
+    exit $julia_status
+fi
+
 echo "Checking if ReactionMechanismSimulator is installed in the current conda environment for Python usage..."
-python -c "from juliacall import Main; import sys; sys.exit(0 if Main.seval('Base.identify_package(\"ReactionMechanismSimulator\") !== nothing') and print('ReactionMechanismSimulator is installed in $current_env') is None else 1)"
+
+python << EOF
+import sys
+try:
+    from juliacall import Main
+    RMS_Pkg = Main.seval('Base.identify_package("ReactionMechanismSimulator")')
+    print("Package identify result: ", RMS_Pkg)
+    if RMS_Pkg is Main.nothing:
+        print("❌ ReactionMechanismSimulator is NOT installed correctly.")
+        sys.exit(1)
+    else:
+        print("✅ ReactionMechanismSimulator is succesfully installed!")
+        sys.exit(0)
+except Exception as e:
+    print("❌ Error while checking ReactionMechanismSimulator installation:")
+    print(e)
+    sys.exit(1)
+EOF