upet eval script

.gitignore

@@ -29,7 +29,8 @@ __pycache__/
 # Evaluation outputs
 eval_results/
 **/eval_results/
-checkpoints_matris/
+**/checkpoints_matris/
+models/mace/checkpoints_mace/
 
 # macOS metadata
 .DS_Store

models/upet/scripts/eval_upet.sh

@@ -15,13 +15,15 @@ REPO_ROOT="$(cd "$SCRIPT_DIR/../../.." && pwd)"
 XYZ_PATH="$REPO_ROOT/datasets/xyz/test.xyz"
 FORCES_KEY="forces"
 
-MODEL_TYPE="pet_mad_s"  
+MODEL_TYPE="upet_noncons"  
 # Options:
 #   upet_cons
 #   upet_noncons
 #   pet_mad_s
 
-PROGRESS=true # set to false for upet_noncons
+PROGRESS=false # set to false for upet_noncons
+
+WORK_DIR="$UPET_DIR/mtt_eval_noncon"
 
 # =========================
 # Model-specific config
@@ -78,6 +80,11 @@ if [ ! -f "$PT_PATH" ]; then
     exit 1
 fi
 
+WORK_DIR_ARGS=()
+if [ "$MODEL_TYPE" = "upet_noncons" ]; then
+    WORK_DIR_ARGS=(--work-dir "$WORK_DIR")
+fi
+
 # =========================
 # Run
 # =========================
@@ -95,4 +102,5 @@ python3 "$EVAL_SCRIPT" \
     --xyz "$XYZ_PATH" \
     --pt-path "$PT_PATH" \
     --forces-key "$FORCES_KEY" \
-    "${PROGRESS_ARGS[@]}"
+    "${PROGRESS_ARGS[@]}" \
+    "${WORK_DIR_ARGS[@]}"