diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 3a79f15d70..f5b8994228 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -7,7 +7,7 @@ repos: - id: trailing-whitespace exclude: "^.+\\.pbtxt$" - id: end-of-file-fixer - exclude: "^.+\\.pbtxt$|deeppot_sea\\.json$" + exclude: "^.+\\.pbtxt$|deeppot_sea.*\\.json$" - id: check-yaml - id: check-json - id: check-added-large-files diff --git a/source/api_cc/tests/test_deeppot_pd.cc b/source/api_cc/tests/test_deeppot_pd.cc index 8d20d09ad5..c22257614f 100644 --- a/source/api_cc/tests/test_deeppot_pd.cc +++ b/source/api_cc/tests/test_deeppot_pd.cc @@ -165,103 +165,103 @@ TYPED_TEST(TestInferDeepPotAPd, cpu_build_nlist) { // model.test_v(coord, box_); // } -// TYPED_TEST(TestInferDeepPotAPd, cpu_build_nlist_atomic) { -// using VALUETYPE = TypeParam; -// std::vector& coord = this->coord; -// std::vector& atype = this->atype; -// std::vector& box = this->box; -// std::vector& expected_e = this->expected_e; -// std::vector& expected_f = this->expected_f; -// std::vector& expected_v = this->expected_v; -// int& natoms = this->natoms; -// double& expected_tot_e = this->expected_tot_e; -// std::vector& expected_tot_v = this->expected_tot_v; -// deepmd::DeepPot& dp = this->dp; -// double ener; -// std::vector force, virial, atom_ener, atom_vir; -// dp.compute(ener, force, virial, atom_ener, atom_vir, coord, atype, box); +TYPED_TEST(TestInferDeepPotAPd, cpu_build_nlist_atomic) { + using VALUETYPE = TypeParam; + std::vector& coord = this->coord; + std::vector& atype = this->atype; + std::vector& box = this->box; + std::vector& expected_e = this->expected_e; + std::vector& expected_f = this->expected_f; + std::vector& expected_v = this->expected_v; + int& natoms = this->natoms; + double& expected_tot_e = this->expected_tot_e; + std::vector& expected_tot_v = this->expected_tot_v; + deepmd::DeepPot& dp = this->dp; + double ener; + std::vector force, virial, atom_ener, atom_vir; + dp.compute(ener, force, virial, atom_ener, atom_vir, coord, atype, box); -// EXPECT_EQ(force.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(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 < 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 < 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(TestInferDeepPotAPd, cpu_lmp_nlist) { -// using VALUETYPE = TypeParam; -// std::vector& coord = this->coord; -// std::vector& atype = this->atype; -// std::vector& box = this->box; -// std::vector& expected_e = this->expected_e; -// std::vector& expected_f = this->expected_f; -// std::vector& expected_v = this->expected_v; -// int& natoms = this->natoms; -// double& expected_tot_e = this->expected_tot_e; -// std::vector& expected_tot_v = this->expected_tot_v; -// deepmd::DeepPot& dp = this->dp; -// float rc = dp.cutoff(); -// int nloc = coord.size() / 3; -// std::vector coord_cpy; -// std::vector atype_cpy, mapping; -// std::vector > nlist_data; -// _build_nlist(nlist_data, coord_cpy, atype_cpy, mapping, coord, -// atype, box, rc); -// int nall = coord_cpy.size() / 3; -// std::vector ilist(nloc), numneigh(nloc); -// std::vector firstneigh(nloc); -// deepmd::InputNlist inlist(nloc, &ilist[0], &numneigh[0], &firstneigh[0]); -// convert_nlist(inlist, nlist_data); +TYPED_TEST(TestInferDeepPotAPd, cpu_lmp_nlist) { + using VALUETYPE = TypeParam; + std::vector& coord = this->coord; + std::vector& atype = this->atype; + std::vector& box = this->box; + std::vector& expected_e = this->expected_e; + std::vector& expected_f = this->expected_f; + std::vector& expected_v = this->expected_v; + int& natoms = this->natoms; + double& expected_tot_e = this->expected_tot_e; + std::vector& expected_tot_v = this->expected_tot_v; + deepmd::DeepPot& dp = this->dp; + float rc = dp.cutoff(); + int nloc = coord.size() / 3; + std::vector coord_cpy; + std::vector atype_cpy, mapping; + std::vector > nlist_data; + _build_nlist(nlist_data, coord_cpy, atype_cpy, mapping, coord, + atype, box, rc); + int nall = coord_cpy.size() / 3; + std::vector ilist(nloc), numneigh(nloc); + std::vector firstneigh(nloc); + deepmd::InputNlist inlist(nloc, &ilist[0], &numneigh[0], &firstneigh[0]); + convert_nlist(inlist, nlist_data); -// double ener; -// std::vector force_, virial; -// dp.compute(ener, force_, virial, coord_cpy, atype_cpy, box, nall - nloc, -// inlist, 0); -// std::vector force; -// _fold_back(force, force_, mapping, nloc, nall, 3); + double ener; + std::vector force_, virial; + dp.compute(ener, force_, virial, coord_cpy, atype_cpy, box, nall - nloc, + inlist, 0); + std::vector force; + _fold_back(force, force_, mapping, nloc, nall, 3); -// EXPECT_EQ(force.size(), natoms * 3); -// EXPECT_EQ(virial.size(), 9); + EXPECT_EQ(force.size(), natoms * 3); + EXPECT_EQ(virial.size(), 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 < 3 * 3; ++ii) { -// EXPECT_LT(fabs(virial[ii] - expected_tot_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 < 3 * 3; ++ii) { + EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); + } -// ener = 0.; -// std::fill(force_.begin(), force_.end(), 0.0); -// std::fill(virial.begin(), virial.end(), 0.0); -// dp.compute(ener, force_, virial, coord_cpy, atype_cpy, box, nall - nloc, -// inlist, 1); -// _fold_back(force, force_, mapping, nloc, nall, 3); + ener = 0.; + std::fill(force_.begin(), force_.end(), 0.0); + std::fill(virial.begin(), virial.end(), 0.0); + dp.compute(ener, force_, virial, coord_cpy, atype_cpy, box, nall - nloc, + inlist, 1); + _fold_back(force, force_, mapping, nloc, nall, 3); -// EXPECT_EQ(force.size(), natoms * 3); -// EXPECT_EQ(virial.size(), 9); + EXPECT_EQ(force.size(), natoms * 3); + EXPECT_EQ(virial.size(), 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 < 3 * 3; ++ii) { -// EXPECT_LT(fabs(virial[ii] - expected_tot_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 < 3 * 3; ++ii) { + EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); + } +} // TYPED_TEST(TestInferDeepPotAPd, cpu_lmp_nlist_atomic) { // using VALUETYPE = TypeParam; @@ -348,129 +348,129 @@ TYPED_TEST(TestInferDeepPotAPd, cpu_build_nlist) { // } // } -// TYPED_TEST(TestInferDeepPotAPd, cpu_lmp_nlist_2rc) { -// using VALUETYPE = TypeParam; -// std::vector& coord = this->coord; -// std::vector& atype = this->atype; -// std::vector& box = this->box; -// std::vector& expected_e = this->expected_e; -// std::vector& expected_f = this->expected_f; -// std::vector& expected_v = this->expected_v; -// int& natoms = this->natoms; -// double& expected_tot_e = this->expected_tot_e; -// std::vector& expected_tot_v = this->expected_tot_v; -// deepmd::DeepPot& dp = this->dp; -// float rc = dp.cutoff(); -// int nloc = coord.size() / 3; -// std::vector coord_cpy; -// std::vector atype_cpy, mapping; -// std::vector > nlist_data; -// _build_nlist(nlist_data, coord_cpy, atype_cpy, mapping, coord, -// atype, box, rc * 2); -// int nall = coord_cpy.size() / 3; -// std::vector ilist(nloc), numneigh(nloc); -// std::vector firstneigh(nloc); -// deepmd::InputNlist inlist(nloc, &ilist[0], &numneigh[0], &firstneigh[0]); -// convert_nlist(inlist, nlist_data); - -// double ener; -// std::vector force_(nall * 3, 0.0), virial(9, 0.0); -// dp.compute(ener, force_, virial, coord_cpy, atype_cpy, box, nall - nloc, -// inlist, 0); -// std::vector force; -// _fold_back(force, force_, mapping, nloc, nall, 3); - -// EXPECT_EQ(force.size(), natoms * 3); -// EXPECT_EQ(virial.size(), 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 < 3 * 3; ++ii) { -// EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); -// } +TYPED_TEST(TestInferDeepPotAPd, cpu_lmp_nlist_2rc) { + using VALUETYPE = TypeParam; + std::vector& coord = this->coord; + std::vector& atype = this->atype; + std::vector& box = this->box; + std::vector& expected_e = this->expected_e; + std::vector& expected_f = this->expected_f; + std::vector& expected_v = this->expected_v; + int& natoms = this->natoms; + double& expected_tot_e = this->expected_tot_e; + std::vector& expected_tot_v = this->expected_tot_v; + deepmd::DeepPot& dp = this->dp; + float rc = dp.cutoff(); + int nloc = coord.size() / 3; + std::vector coord_cpy; + std::vector atype_cpy, mapping; + std::vector > nlist_data; + _build_nlist(nlist_data, coord_cpy, atype_cpy, mapping, coord, + atype, box, rc * 2); + int nall = coord_cpy.size() / 3; + std::vector ilist(nloc), numneigh(nloc); + std::vector firstneigh(nloc); + deepmd::InputNlist inlist(nloc, &ilist[0], &numneigh[0], &firstneigh[0]); + convert_nlist(inlist, nlist_data); -// ener = 0.; -// std::fill(force_.begin(), force_.end(), 0.0); -// std::fill(virial.begin(), virial.end(), 0.0); -// dp.compute(ener, force_, virial, coord_cpy, atype_cpy, box, nall - nloc, -// inlist, 1); -// _fold_back(force, force_, mapping, nloc, nall, 3); + double ener; + std::vector force_(nall * 3, 0.0), virial(9, 0.0); + dp.compute(ener, force_, virial, coord_cpy, atype_cpy, box, nall - nloc, + inlist, 0); + std::vector force; + _fold_back(force, force_, mapping, nloc, nall, 3); -// EXPECT_EQ(force.size(), natoms * 3); -// EXPECT_EQ(virial.size(), 9); + EXPECT_EQ(force.size(), natoms * 3); + EXPECT_EQ(virial.size(), 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 < 3 * 3; ++ii) { -// EXPECT_LT(fabs(virial[ii] - expected_tot_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 < 3 * 3; ++ii) { + EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); + } -// TYPED_TEST(TestInferDeepPotAPd, cpu_lmp_nlist_type_sel) { -// using VALUETYPE = TypeParam; -// std::vector& coord = this->coord; -// std::vector& atype = this->atype; -// std::vector& box = this->box; -// std::vector& expected_e = this->expected_e; -// std::vector& expected_f = this->expected_f; -// std::vector& expected_v = this->expected_v; -// int& natoms = this->natoms; -// double& expected_tot_e = this->expected_tot_e; -// std::vector& expected_tot_v = this->expected_tot_v; -// deepmd::DeepPot& dp = this->dp; -// float rc = dp.cutoff(); + ener = 0.; + std::fill(force_.begin(), force_.end(), 0.0); + std::fill(virial.begin(), virial.end(), 0.0); + dp.compute(ener, force_, virial, coord_cpy, atype_cpy, box, nall - nloc, + inlist, 1); + _fold_back(force, force_, mapping, nloc, nall, 3); -// // add vir atoms -// int nvir = 2; -// std::vector coord_vir(nvir * 3); -// std::vector atype_vir(nvir, 2); -// for (int ii = 0; ii < nvir; ++ii) { -// coord_vir[ii] = coord[ii]; -// } -// coord.insert(coord.begin(), coord_vir.begin(), coord_vir.end()); -// atype.insert(atype.begin(), atype_vir.begin(), atype_vir.end()); -// natoms += nvir; -// std::vector expected_f_vir(nvir * 3, 0.0); -// expected_f.insert(expected_f.begin(), expected_f_vir.begin(), -// expected_f_vir.end()); + EXPECT_EQ(force.size(), natoms * 3); + EXPECT_EQ(virial.size(), 9); -// // build nlist -// int nloc = coord.size() / 3; -// std::vector coord_cpy; -// std::vector atype_cpy, mapping; -// std::vector > nlist_data; -// _build_nlist(nlist_data, coord_cpy, atype_cpy, mapping, coord, -// atype, box, rc); -// int nall = coord_cpy.size() / 3; -// std::vector ilist(nloc), numneigh(nloc); -// std::vector firstneigh(nloc); -// deepmd::InputNlist inlist(nloc, &ilist[0], &numneigh[0], &firstneigh[0]); -// convert_nlist(inlist, nlist_data); + 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 < 3 * 3; ++ii) { + EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); + } +} -// // dp compute -// double ener; -// std::vector force_(nall * 3, 0.0), virial(9, 0.0); -// dp.compute(ener, force_, virial, coord_cpy, atype_cpy, box, nall - nloc, -// inlist, 0); -// // fold back -// std::vector force; -// _fold_back(force, force_, mapping, nloc, nall, 3); +TYPED_TEST(TestInferDeepPotAPd, cpu_lmp_nlist_type_sel) { + using VALUETYPE = TypeParam; + std::vector& coord = this->coord; + std::vector& atype = this->atype; + std::vector& box = this->box; + std::vector& expected_e = this->expected_e; + std::vector& expected_f = this->expected_f; + std::vector& expected_v = this->expected_v; + int& natoms = this->natoms; + double& expected_tot_e = this->expected_tot_e; + std::vector& expected_tot_v = this->expected_tot_v; + deepmd::DeepPot& dp = this->dp; + float rc = dp.cutoff(); + + // add vir atoms + int nvir = 2; + std::vector coord_vir(nvir * 3); + std::vector atype_vir(nvir, 2); + for (int ii = 0; ii < nvir; ++ii) { + coord_vir[ii] = coord[ii]; + } + coord.insert(coord.begin(), coord_vir.begin(), coord_vir.end()); + atype.insert(atype.begin(), atype_vir.begin(), atype_vir.end()); + natoms += nvir; + std::vector expected_f_vir(nvir * 3, 0.0); + expected_f.insert(expected_f.begin(), expected_f_vir.begin(), + expected_f_vir.end()); + + // build nlist + int nloc = coord.size() / 3; + std::vector coord_cpy; + std::vector atype_cpy, mapping; + std::vector > nlist_data; + _build_nlist(nlist_data, coord_cpy, atype_cpy, mapping, coord, + atype, box, rc); + int nall = coord_cpy.size() / 3; + std::vector ilist(nloc), numneigh(nloc); + std::vector firstneigh(nloc); + deepmd::InputNlist inlist(nloc, &ilist[0], &numneigh[0], &firstneigh[0]); + convert_nlist(inlist, nlist_data); + + // dp compute + double ener; + std::vector force_(nall * 3, 0.0), virial(9, 0.0); + dp.compute(ener, force_, virial, coord_cpy, atype_cpy, box, nall - nloc, + inlist, 0); + // fold back + std::vector force; + _fold_back(force, force_, mapping, nloc, nall, 3); -// EXPECT_EQ(force.size(), natoms * 3); -// EXPECT_EQ(virial.size(), 9); + EXPECT_EQ(force.size(), natoms * 3); + EXPECT_EQ(virial.size(), 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 < 3 * 3; ++ii) { -// EXPECT_LT(fabs(virial[ii] - expected_tot_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 < 3 * 3; ++ii) { + EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); + } +} // TYPED_TEST(TestInferDeepPotAPd, cpu_lmp_nlist_type_sel_atomic) { // using VALUETYPE = TypeParam; diff --git a/source/tests/infer/deeppot_sea.forward_lower.json b/source/tests/infer/deeppot_sea.forward_lower.json new file mode 100644 index 0000000000..fabe572b81 --- /dev/null +++ b/source/tests/infer/deeppot_sea.forward_lower.json @@ -0,0 +1 @@ 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