Update test_deepspin_a_hpp_tf.cc

Author: iProzd

source/api_c/tests/test_deepspin_a_hpp_tf.cc

@@ -100,49 +100,48 @@ TYPED_TEST(TestInferDeepSpinTFAHPP, cpu_build_nlist) {
  // }
 }
 
-// TYPED_TEST(TestInferDeepSpinTFAHPP, cpu_build_nlist_atomic) {
-// using VALUETYPE = TypeParam;
-// std::vector<VALUETYPE>& coord = this->coord;
-// std::vector<VALUETYPE>& spin = this->spin;
-// std::vector<int>& atype = this->atype;
-// std::vector<VALUETYPE>& box = this->box;
-// std::vector<VALUETYPE>& expected_e = this->expected_e;
-// std::vector<VALUETYPE>& expected_f = this->expected_f;
-// std::vector<VALUETYPE>& expected_fm = this->expected_fm;
-// // std::vector<VALUETYPE>& expected_v = this->expected_v;
-// unsigned int& natoms = this->natoms;
-// double& expected_tot_e = this->expected_tot_e;
-// // std::vector<VALUETYPE>& expected_tot_v = this->expected_tot_v;
-// deepmd::hpp::DeepSpin& dp = this->dp;
-// double ener;
-// std::vector<VALUETYPE> force, force_mag, virial, atom_ener, atom_vir;
-// dp.compute(ener, force, force_mag, virial, atom_ener, atom_vir, coord,
-// spin,
-// atype, box);
+TYPED_TEST(TestInferDeepSpinTFAHPP, cpu_build_nlist_atomic) {
+ using VALUETYPE = TypeParam;
+ const std::vector<VALUETYPE>& coord = this->coord;
+ const std::vector<VALUETYPE>& spin = this->spin;
+ std::vector<int>& atype = this->atype;
+ std::vector<VALUETYPE>& box = this->box;
+ std::vector<VALUETYPE>& expected_e = this->expected_e;
+ std::vector<VALUETYPE>& expected_f = this->expected_f;
+ std::vector<VALUETYPE>& expected_fm = this->expected_fm;
+ // std::vector<VALUETYPE>& expected_v = this->expected_v;
+ unsigned int& natoms = this->natoms;
+ double& expected_tot_e = this->expected_tot_e;
+ // std::vector<VALUETYPE>& expected_tot_v = this->expected_tot_v;
+ deepmd::hpp::DeepSpin& dp = this->dp;
+ double ener;
+ std::vector<VALUETYPE> force, force_mag, virial, atom_ener, atom_vir;
+ dp.compute(ener, force, force_mag, virial, atom_ener, atom_vir, coord, spin,
+ atype, box);
 
-//  EXPECT_EQ(force.size(), natoms * 3);
-//  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(force.size(), natoms * 3);
+ 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_LT(fabs(ener - expected_tot_e), EPSILON);
-//  for (int ii = 0; ii < natoms * 3; ++ii) {
-//  EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON);
-//  }
-//  for (int ii = 0; ii < natoms * 3; ++ii) {
-//  EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON);
-//  }
-//  // 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);
-//  }
-//  // for (int ii = 0; ii < natoms * 9; ++ii) {
-//  // EXPECT_LT(fabs(atom_vir[ii] - expected_v[ii]), EPSILON);
-//  // }
-// }
+ EXPECT_LT(fabs(ener - expected_tot_e), EPSILON);
+ for (int ii = 0; ii < natoms * 3; ++ii) {
+ EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON);
+ }
+ for (int ii = 0; ii < natoms * 3; ++ii) {
+ EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON);
+ }
+ // 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);
+ }
+ // for (int ii = 0; ii < natoms * 9; ++ii) {
+ // EXPECT_LT(fabs(atom_vir[ii] - expected_v[ii]), EPSILON);
+ // }
+}
 
 TYPED_TEST(TestInferDeepSpinTFAHPP, print_summary) {
  deepmd::hpp::DeepSpin& dp = this->dp;