not using atom_pref as mask when calculating raw force metrics

Author: caic99

deepmd/entrypoints/test.py

@@ -419,28 +419,18 @@ def test_ener(
     mae_e = mae(diff_e)
     rmse_e = rmse(diff_e)
     diff_f = force - test_data["force"][:numb_test]
+    mae_f = mae(diff_f)
+    rmse_f = rmse(diff_f)
+    size_f = diff_f.size
     if find_atom_pref == 1:
         atom_weight = test_data["atom_pref"][:numb_test]
-        mask = atom_weight != 0
-        masked_diff = diff_f[mask]
-        if masked_diff.size > 0:
-            mae_f = np.mean(np.abs(masked_diff))
-            rmse_f = np.sqrt(np.mean(masked_diff * masked_diff))
-        else:
-            mae_f = 0.0
-            rmse_f = 0.0
-        size_f = mask.sum()
         weight_sum = np.sum(atom_weight)
         if weight_sum > 0:
             mae_fw = np.sum(np.abs(diff_f) * atom_weight) / weight_sum
             rmse_fw = np.sqrt(np.sum(diff_f * diff_f * atom_weight) / weight_sum)
         else:
             mae_fw = 0.0
             rmse_fw = 0.0
-    else:
-        mae_f = mae(diff_f)
-        rmse_f = rmse(diff_f)
-        size_f = diff_f.size
     diff_v = virial - test_data["virial"][:numb_test]
     mae_v = mae(diff_v)
     rmse_v = rmse(diff_v)

source/tests/pt/test_dp_test.py

@@ -223,10 +223,8 @@ def test_force_weight(self) -> None:
         force_true = test_data["force"][:1]
         weight = test_data["atom_pref"][:1]
         diff = force_pred - force_true
-        mask = weight != 0
-        masked_diff = diff[mask]
-        mae_unweighted = np.sum(np.abs(masked_diff)) / mask.sum()
-        rmse_unweighted = np.sqrt(np.sum(masked_diff * masked_diff) / mask.sum())
+        mae_unweighted = np.sum(np.abs(diff)) / diff.size
+        rmse_unweighted = np.sqrt(np.sum(diff * diff) / diff.size)
         denom = weight.sum()
         mae_weighted = np.sum(np.abs(diff) * weight) / denom
         rmse_weighted = np.sqrt(np.sum(diff * diff * weight) / denom)