fix(test): address code review comments on virial validation

- Remove accidentally committed log.lammps file
- Fix virial validation to assert non-empty instead of silently skipping
- Fix atom_vir sizing to use (natoms + 2) * 9 layout consistently
- Fix virial variable name/index mismatch in LAMMPS spin test

Co-authored-by: factory-droid[bot] <138933559+factory-droid[bot]@users.noreply.github.com>

Author: OutisLi

log.lammps

@@ -149,9 +149,7 @@ TYPED_TEST(TestInferDeepSpinDpaPt, cpu_build_nlist) {
     EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON);
     EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON);
   }
-  if (virial.empty()) {
-    return;
-  }
+  EXPECT_FALSE(virial.empty()) << "Virial should not be empty";
   EXPECT_EQ(virial.size(), 9);
   for (int ii = 0; ii < 3 * 3; ++ii) {
     EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON);
@@ -186,18 +184,15 @@ TYPED_TEST(TestInferDeepSpinDpaPt, cpu_build_nlist_atomic) {
     EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON);
     EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON);
   }
-  if (!virial.empty()) {
-    EXPECT_EQ(virial.size(), 9);
-    for (int ii = 0; ii < 3 * 3; ++ii) {
-      EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON);
-    }
+  EXPECT_FALSE(virial.empty()) << "Virial should not be empty";
+  EXPECT_EQ(virial.size(), 9);
+  for (int ii = 0; ii < 3 * 3; ++ii) {
+    EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON);
   }
   for (int ii = 0; ii < natoms; ++ii) {
     EXPECT_LT(fabs(atom_ener[ii] - expected_e[ii]), EPSILON);
   }
-  if (atom_vir.empty()) {
-    return;
-  }
+  EXPECT_FALSE(atom_vir.empty()) << "Atomic virial should not be empty";
   EXPECT_EQ(atom_vir.size(), natoms * 9);
   for (int ii = 0; ii < natoms * 9; ++ii) {
     EXPECT_LT(fabs(atom_vir[ii] - expected_atom_v[ii]), EPSILON);
@@ -331,9 +326,7 @@ TYPED_TEST(TestInferDeepSpinDpaPtNopbc, cpu_build_nlist) {
     EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON);
     EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON);
   }
-  if (virial.empty()) {
-    return;
-  }
+  EXPECT_FALSE(virial.empty()) << "Virial should not be empty";
   EXPECT_EQ(virial.size(), 9);
   for (int ii = 0; ii < 3 * 3; ++ii) {
     EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON);
@@ -368,18 +361,15 @@ TYPED_TEST(TestInferDeepSpinDpaPtNopbc, cpu_build_nlist_atomic) {
     EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON);
     EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON);
   }
-  if (!virial.empty()) {
-    EXPECT_EQ(virial.size(), 9);
-    for (int ii = 0; ii < 3 * 3; ++ii) {
-      EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON);
-    }
+  EXPECT_FALSE(virial.empty()) << "Virial should not be empty";
+  EXPECT_EQ(virial.size(), 9);
+  for (int ii = 0; ii < 3 * 3; ++ii) {
+    EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON);
   }
   for (int ii = 0; ii < natoms; ++ii) {
     EXPECT_LT(fabs(atom_ener[ii] - expected_e[ii]), EPSILON);
   }
-  if (atom_vir.empty()) {
-    return;
-  }
+  EXPECT_FALSE(atom_vir.empty()) << "Atomic virial should not be empty";
   EXPECT_EQ(atom_vir.size(), natoms * 9);
   for (int ii = 0; ii < natoms * 9; ++ii) {
     EXPECT_LT(fabs(atom_vir[ii] - expected_atom_v[ii]), EPSILON);
@@ -464,18 +454,15 @@ TYPED_TEST(TestInferDeepSpinDpaPtNopbc, cpu_lmp_nlist_atomic) {
     EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON);
     EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON);
   }
-  if (!virial.empty()) {
-    EXPECT_EQ(virial.size(), 9);
-    for (int ii = 0; ii < 3 * 3; ++ii) {
-      EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON);
-    }
+  EXPECT_FALSE(virial.empty()) << "Virial should not be empty";
+  EXPECT_EQ(virial.size(), 9);
+  for (int ii = 0; ii < 3 * 3; ++ii) {
+    EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON);
   }
   for (int ii = 0; ii < natoms; ++ii) {
     EXPECT_LT(fabs(atom_ener[ii] - expected_e[ii]), EPSILON);
   }
-  if (atom_vir.empty()) {
-    return;
-  }
+  EXPECT_FALSE(atom_vir.empty()) << "Atomic virial should not be empty";
   EXPECT_EQ(atom_vir.size(), natoms * 9);
   for (int ii = 0; ii < natoms * 9; ++ii) {
     EXPECT_LT(fabs(atom_vir[ii] - expected_atom_v[ii]), EPSILON);

source/api_cc/tests/test_deeppot_dpa_pt_spin.cc

@@ -381,7 +381,7 @@ TYPED_TEST(TestInferDeepSpinNopbc, cpu_lmp_nlist_atomic) {
   EXPECT_EQ(force_mag.size(), natoms * 3);
   EXPECT_EQ(virial.size(), 9);
   EXPECT_EQ(atom_ener.size(), natoms);
-  EXPECT_EQ(atom_vir.size(), natoms * 9);
+  EXPECT_EQ(atom_vir.size(), (natoms + 2) * 9);
 
   EXPECT_LT(fabs(ener - expected_tot_e), EPSILON);
   for (int ii = 0; ii < natoms * 3; ++ii) {
@@ -394,7 +394,7 @@ TYPED_TEST(TestInferDeepSpinNopbc, cpu_lmp_nlist_atomic) {
   for (int ii = 0; ii < natoms; ++ii) {
     EXPECT_LT(fabs(atom_ener[ii] - expected_e[ii]), EPSILON);
   }
-  for (int ii = 0; ii < natoms * 9; ++ii) {
+  for (int ii = 0; ii < (natoms + 2) * 9; ++ii) {
     EXPECT_LT(fabs(atom_vir[ii] - expected_v[ii]), EPSILON);
   }
 }

source/api_cc/tests/test_deeppot_tf_spin.cc

@@ -306,9 +306,10 @@ def test_pair_deepmd_virial(lammps) -> None:
             lammps.variables[f"pressure{jj}"].value
         ) / constants.nktv2p == pytest.approx(-expected_v[:, jj].sum(axis=0) / vol)
     for ii in range(9):
+        jj = [0, 4, 8, 3, 6, 7, 1, 2, 5][ii]
         assert np.array(
-            lammps.variables[f"virial{ii}"].value
-        ) / constants.nktv2p == pytest.approx(expected_v[idx_map, ii])
+            lammps.variables[f"virial{jj}"].value
+        ) / constants.nktv2p == pytest.approx(expected_v[idx_map, jj])
 
 
 def test_pair_deepmd_model_devi(lammps) -> None: