From dcc175ba4d90a0fc94433fc8c2b3df8f8155a05d Mon Sep 17 00:00:00 2001 From: alexgo Date: Mon, 28 Jun 2021 14:24:15 +0200 Subject: [PATCH 01/29] first changes in lammps integration format changes of models python obj -> dict disabled some checks which require cell information which we do not have in the case of lammps make structure manager lammps work, assume for now that lammps index are without gaps manager seems to be not destructed properly --- bindings/rascal/models/kernels.py | 10 + .../representations/spherical_invariants.py | 12 +- examples/cpp/krr_model.cc | 351 ++++++++++++++++++ .../tests_only/simple_gap_model.json | 32 +- src/rascal/math/spherical_harmonics.cc | 7 +- .../calculator_spherical_expansion.hh | 40 +- .../structure_manager_lammps.cc | 10 +- .../structure_manager_lammps.hh | 72 ++-- 8 files changed, 478 insertions(+), 56 deletions(-) create mode 100644 examples/cpp/krr_model.cc diff --git a/bindings/rascal/models/kernels.py b/bindings/rascal/models/kernels.py index 96801794d..d61a77974 100644 --- a/bindings/rascal/models/kernels.py +++ b/bindings/rascal/models/kernels.py @@ -111,6 +111,16 @@ def _set_data(self, data): def _get_data(self): return super()._get_data() + # I think not needed + #def _set_data(self, data): + # super()._set_data(data) + # self._kernel = self._kernel.from_dict(data["kernel"]) + + #def _get_data(self): + # data = super()._get_data() + # data.update(kernel=self._kernel.to_dict()) + # return data + def __call__(self, X, Y=None, grad=(False, False), compute_neg_stress=False): """ Compute the kernel. diff --git a/bindings/rascal/representations/spherical_invariants.py b/bindings/rascal/representations/spherical_invariants.py index 6f56b23c4..ee25d73ce 100644 --- a/bindings/rascal/representations/spherical_invariants.py +++ b/bindings/rascal/representations/spherical_invariants.py @@ -475,8 +475,18 @@ def _get_init_params(self): ] return init_params + #def _set_data(self, data): + # super()._set_data(data) + + #def _get_data(self): + # return super()._get_data() + def _set_data(self, data): super()._set_data(data) + self._representation = self._representation.from_dict(data["representation"]) def _get_data(self): - return super()._get_data() + data = super()._get_data() + data.update(representation=self._representation.to_dict()) + return data + diff --git a/examples/cpp/krr_model.cc b/examples/cpp/krr_model.cc new file mode 100644 index 000000000..c836fb5ba --- /dev/null +++ b/examples/cpp/krr_model.cc @@ -0,0 +1,351 @@ +/** + * @file examples/spherical_invariants_example.cc + * + * @author Max Veit + * + * @date 26 June 2019 + * + * @brief Example for computing the spherical invariants (SOAP) + * + * Copyright © 2018 Max Veit, Felix Musil, COSMO (EPFL), LAMMM (EPFL) + * + * librascal is free software; you can redistribute it and/or + * modify it under the terms of the GNU Lesser General Public License as + * published by the Free Software Foundation, either version 3, or (at + * your option) any later version. + * + * librascal is distributed in the hope that it will be useful, but + * WITHOUT ANY WARRANTY; without even the implied warranty of + * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU + * Lesser General Public License for more details. + * + * You should have received a copy of the GNU Lesser General Public License + * along with this software; see the file LICENSE. If not, write to the + * Free Software Foundation, Inc., 59 Temple Place - Suite 330, + * Boston, MA 02111-1307, USA. + */ + +#include "rascal/representations/calculator_spherical_invariants.hh" +#include "rascal/models/sparse_points.hh" +#include "rascal/models/sparse_kernels.hh" +#include "rascal/models/sparse_kernel_predict.hh" +#include "rascal/structure_managers/adaptor_center_contribution.hh" +#include "rascal/structure_managers/adaptor_neighbour_list.hh" +#include "rascal/structure_managers/adaptor_strict.hh" +#include "rascal/structure_managers/atomic_structure.hh" +#include "rascal/structure_managers/make_structure_manager.hh" +#include "rascal/structure_managers/structure_manager_centers.hh" +#include "rascal/utils/basic_types.hh" +#include "rascal/utils/utils.hh" + +#include +#include +#include +#include +#include +#include +#include + +using namespace rascal; // NOLINT + +using Calculator_t = CalculatorSphericalInvariants; + +using ManagerCollection_t = ManagerCollection; +using Manager_t = AdaptorStrict< + AdaptorCenterContribution>>; +using Prop_t = typename CalculatorSphericalInvariants::Property_t; +using PropGrad_t = + typename CalculatorSphericalInvariants::PropertyGradient_t; + +int main(int argc, char * argv[]) { + if (argc < 3) { + std::cerr << "Must provide {model argument} {dataset_argument}"; + std::cerr << std::endl; + return -1; + } + + std::string model_filename{argv[1]}; + std::string dataset_filename{argv[2]}; + + json input = json_io::load(model_filename); + std::cout << "input loaded" << std::endl; + json init_params = input.at("init_params").template get(); + std::cout << "init_params" << std::endl; + json X_train = init_params.at("X_train").template get(); + std::cout << "X_train" << std::endl; + + // sparse points + json sparse_data = X_train.at("data").template get(); + json sparse_input = sparse_data.at("sparse_points").template get(); + SparsePointsBlockSparse sparse_points{}; + from_json(sparse_input, sparse_points); + + // calculator + json X_train_init_params = X_train.at("init_params").template get(); + json representation = X_train_init_params.at("representation").template get(); + json representation_init_params = representation.at("init_params").template get(); + Calculator_t calculator{representation_init_params}; + + // kernel + json kernel_params = init_params.at("kernel").template get(); + json kernel_init_params = kernel_params.at("init_params").template get(); + SparseKernel kernel{kernel_init_params}; + + // weights + std::vector weights_vec = init_params.at("weights").template get().at(1).template get>(); + if (sparse_points.size() != weights_vec.size()) { + std::cerr << "weight size and sparse_points size disagree "; + std::cerr << std::endl; + return -1; + } + math::Vector_t weights = Eigen::Map(weights_vec.data(), static_cast(weights_vec.size())); + + // manager + //// cutoff + double cutoff = representation_init_params.at("cutoff_function").template get().at("cutoff").template get().at("value").template get(); + //// + json adaptors_input = { + { + {"initialization_arguments", {{"cutoff", cutoff}}}, + {"name", "neighbourlist"} + }, + { + {"initialization_arguments", {}}, + {"name", "centercontribution"} + }, + { + {"initialization_arguments", {{"cutoff", cutoff}}}, + {"name", "strict"} + } + }; + // check for adaptor hypers + //std::cout << adaptors_input << std::endl; + //json input_c = json_io::load("../reference_data/tests_only/sparse_kernel_inputs.json").at(0).template get(); + //json adaptors_input_c = input_c.at("adaptors").template get(); + //std::cout << std::endl; + //std::cout << adaptors_input_c << std::endl; + + ManagerCollection_t managers{adaptors_input}; + managers.add_structures(dataset_filename, 0, -1); + + // compute repr + calculator.compute(managers); + + // predict gradient, stress + + // manual + //const bool compute_stress{false}; + //math::Matrix_t KNM_der{kernel.compute_derivative(calculator, managers, + // sparse_points, compute_stress)}; + //math::Matrix_t gradients_k = KNM_der * weights.transpose(); + //std::cout << "gradients_k shape: " << gradients_k.rows() << ", " << gradients_k.cols() << std::endl; + math::Matrix_t KNM{kernel.compute(calculator, managers, sparse_points)}; + math::Matrix_t energies = KNM * weights.transpose(); + + std::string force_name = compute_sparse_kernel_gradients( + calculator, kernel, managers, sparse_points, weights); + + std::string neg_stress_name = compute_sparse_kernel_neg_stress( + calculator, kernel, managers, sparse_points, weights); + + size_t i_center{0}; + for (auto manager : managers) { + math::Matrix_t ee = + energies.block(i_center, 0, 1, 1); + std::cout << "ee shape: " << ee.rows() << ", " << ee.cols() << std::endl; + + auto && gradients{*manager->template get_property< + Property>(force_name, true)}; + math::Matrix_t ff = Eigen::Map( + gradients.view().data(), manager->size() * ThreeD, 1); + std::cout << "ff shape: " << ff.rows() << ", " << ff.cols() << std::endl; + + auto && neg_stress{ + *manager->template get_property>( + neg_stress_name, true)}; + math::Matrix_t ff_stress = + Eigen::Map(neg_stress.view().data(), 6, 1); + std::cout << "ff_stress shape: " << ff_stress.rows() << ", " << ff_stress.cols() << std::endl; + + i_center += manager->size() * ThreeD; + } + + for (auto manager : managers) { + for (auto atom : manager->with_ghosts()) { + std::cout << "atom " << atom.get_atom_tag() << " global index " + << atom.get_global_index() << std::endl; + } + } + + + //size_t i_center{0}; + //for (auto manager : managers) { + // auto && gradients{*manager->template get_property< + // Property>(force_name, true)}; + // math::Matrix_t ff = Eigen::Map( + // gradients.view().data(), manager->size() * ThreeD, 1); + // math::Matrix_t ff_r = + // gradients_k.block(i_center, 0, manager->size() * ThreeD, 1); + // std::cout << "ff shape: " << ff.rows() << ", " << ff.cols() << std::endl; + // std::cout << "ff: " << std::endl << ff << std::endl; + // std::cout << "ff_r shape: " << ff_r.rows() << ", " << ff_r.cols() << std::endl; + // std::cout << "ff_r: " << std::endl << ff_r << std::endl; + //} + + + + // TODO vector -> Eigen + + //json adaptors_input = input.at("adaptors").template get(); + + //// rascal initalize model + //Kernel_t kernel{kernel_input}; + //kernel_input.at("target_type") = "Atom"; + //Kernel_t kernel_num{kernel_input}; + //SparsePoints_t sparse_points{}; + + //Calculator_t representation{calculator_input}; + //// load structures, compute representation and fill sparse points + //// This requires an equivalent for StructureManagerLammps input + ////managers.add_structures(filename, 0, + //// input.at("n_structures").template get()); + //// requires fnu + ////sparse_points.push_back(representation, managers, selected_ids); + //calculator_input["compute_gradients"] = false; + //Representation_t representation_{calculator_input}; + + // ManagerCollection_t managers{adaptors_input}; + + + + + + //double cutoff{4.}; + //json hypers{{"max_radial", 3}, + // {"max_angular", 2}, + // {"compute_gradients", true}, + // {"soap_type", "PowerSpectrum"}, + // {"normalize", true}}; + + //json fc_hypers{{"type", "ShiftedCosine"}, + // {"cutoff", {{"value", cutoff}, {"unit", "AA"}}}, + // {"smooth_width", {{"value", 0.5}, {"unit", "AA"}}}}; + //json sigma_hypers{{"type", "Constant"}, + // {"gaussian_sigma", {{"value", 0.4}, {"unit", "AA"}}}}; + + //hypers["cutoff_function"] = fc_hypers; + //hypers["gaussian_density"] = sigma_hypers; + //hypers["radial_contribution"] = {{"type", "GTO"}}; + + //json structure{{"filename", filename}}; + //json adaptors; + //json ad1{{"name", "AdaptorNeighbourList"}, + // {"initialization_arguments", {{"cutoff", cutoff}}}}; + //json ad1b{{"name", "AdaptorCenterContribution"}, + // {"initialization_arguments", {}}}; + //json ad2{{"name", "AdaptorStrict"}, + // {"initialization_arguments", {{"cutoff", cutoff}}}}; + //adaptors.emplace_back(ad1); + //adaptors.emplace_back(ad1b); + //adaptors.emplace_back(ad2); + //auto manager = + // make_structure_manager_stack( + // structure, adaptors); + + //Representation_t representation{hypers}; + + //representation.compute(manager); + + //constexpr size_t n_centers_print{4}; + //constexpr size_t n_neigh_print{1}; + + //// Print the first few elements and gradients, so we know we're getting + //// something + //std::cout << "Expansion of first " << n_centers_print << " centers:"; + //std::cout << std::endl; + //std::cout << "Note that the coefficients are printed with species pairs along" + // " the columns and n-n'-l along the rows." + // << std::endl; + //std::cout << "Gradients are printed with: First Cartesian component, " + // "then species pairs, along the columns; n-n'-l along the rows."; + //std::cout << std::endl; + //size_t center_count{0}; + + //auto && soap_vectors{ + // *manager->template get_property(representation.get_name())}; + //auto && soap_vector_gradients{*manager->template get_property( + // representation.get_gradient_name())}; + + //for (auto center : manager) { + // if (center_count >= n_centers_print) { + // break; + // } + // size_t n_species_center{soap_vectors.get_keys(center).size()}; + // std::cout << "============================" << std::endl; + // std::cout << "Center " << center.get_index(); + // std::cout << " of type " << center.get_atom_type() << std::endl; + // std::cout << soap_vectors.get_dense_row(center); + // std::cout << std::endl; + // auto keys_center = soap_vectors[center].get_keys(); + // std::cout << "Center data keys: "; + // for (auto key : keys_center) { + // std::cout << "("; + // for (auto key_sp : key) { + // std::cout << key_sp << ", "; + // } + // std::cout << "\b\b) "; + // } + // std::cout << std::endl; + // auto ii_pair = center.get_atom_ii(); + // auto keys_grad_center = soap_vector_gradients[ii_pair].get_keys(); + // std::cout << "Center gradient keys: "; + // for (auto key : keys_grad_center) { + // std::cout << "("; + // for (auto key_sp : key) { + // std::cout << key_sp << ", "; + // } + // std::cout << "\b\b) "; + // } + // std::cout << std::endl; + // std::cout << "Gradient of this expansion wrt center pos: " << std::endl; + // // clang-format off + // // makes an absolute mess of the below + // std::cout << Eigen::Map( + // soap_vector_gradients.get_dense_row(ii_pair).data(), + // 3 * n_species_center, + // soap_vector_gradients.get_nb_comp()) + // .transpose(); + // // clang-format on + // std::cout << std::endl; + // size_t neigh_count{0}; + // for (auto neigh : center.pairs()) { + // if (neigh_count >= n_neigh_print) { + // break; + // } + // auto keys_neigh = soap_vector_gradients[neigh].get_keys(); + // std::cout << "Neighbour keys: "; + // for (auto key : keys_neigh) { + // std::cout << "("; + // for (auto key_sp : key) { + // std::cout << key_sp << ", "; + // } + // std::cout << "\b\b) "; + // } + // std::cout << std::endl; + // std::cout << "Gradient of the above wrt atom " << neigh.back(); + // std::cout << " of type " << neigh.get_atom_type() << std::endl; + // // clang-format off + // std::cout << Eigen::Map( + // soap_vector_gradients.get_dense_row(neigh).data(), + // 3 * n_species_center, + // soap_vector_gradients.get_nb_comp()) + // .transpose(); + // // clang-format on + // std::cout << std::endl; + // ++neigh_count; + // } + // ++center_count; + //} +} diff --git a/reference_data/tests_only/simple_gap_model.json b/reference_data/tests_only/simple_gap_model.json index 2dcb57db9..e70075a20 100644 --- a/reference_data/tests_only/simple_gap_model.json +++ b/reference_data/tests_only/simple_gap_model.json @@ -5122,24 +5122,36 @@ "data": {}, "init_params": { "compute_gradients": true, + "cutoff_function": { + "cutoff": {"unit": "AA", "value": 7.5}, + "exponent": {"unit": "AA", "value": 4}, + "rate": {"unit": "AA", "value": 1}, + "scale": {"unit": "AA", "value": 4.5}, + "smooth_width": {"unit": "AA", "value": 0.5}, + "type": "RadialScaling" + }, "cutoff_function_parameters": { "exponent": 4, "rate": 1, "scale": 4.5 }, - "cutoff_function_type": "RadialScaling", - "cutoff_smooth_width": 0.5, "expansion_by_species_method": "environment wise", - "gaussian_sigma_constant": 0.5, - "gaussian_sigma_type": "Constant", + "gaussian_density": { + "gaussian_sigma": { + "unit": "AA", + "value": 0.5 + }, + "type": "Constant" + }, "global_species": [], - "interaction_cutoff": 7.5, "inversion_symmetry": true, "max_angular": 2, "max_radial": 4, "normalize": true, - "optimization": {}, - "radial_basis": "GTO", + "radial_contribution": { + "optimization": {}, + "type": "GTO" + }, "soap_type": "PowerSpectrum" }, "module_name": "rascal.representations.spherical_invariants", @@ -5199,8 +5211,8 @@ "length": "AA" }, "weights": [ - "npy", - [ + "npy", + [ -32.841953490186846, -22.42630252168371, 59.438208785492456, @@ -5231,7 +5243,7 @@ -432.3604098794352, 508.173582834303, -135.99900721401897 - ] + ] ] }, "module_name": "rascal.models.krr", diff --git a/src/rascal/math/spherical_harmonics.cc b/src/rascal/math/spherical_harmonics.cc index bf9da9810..e4a2174e3 100644 --- a/src/rascal/math/spherical_harmonics.cc +++ b/src/rascal/math/spherical_harmonics.cc @@ -139,9 +139,10 @@ void SphericalHarmonics::calc( if (std::abs((direction[0] * direction[0] + direction[1] * direction[1] + direction[2] * direction[2]) - 1.0) > math::DBL_FTOL) { - std::cerr << "Warning: SphericalHarmonics::calc()"; - std::cerr << ": Direction vector unnormalized, normalizing it now"; - std::cerr << std::endl; + // TODO(alex) this happens a lot during in lammps, need to figure out why + //std::cerr << "Warning: SphericalHarmonics::calc()"; + //std::cerr << ": Direction vector unnormalized, normalizing it now"; + //std::cerr << std::endl; direction_normed = direction / direction.norm(); } else { direction_normed = direction; diff --git a/src/rascal/representations/calculator_spherical_expansion.hh b/src/rascal/representations/calculator_spherical_expansion.hh index e7bbb5b90..66b3afb48 100644 --- a/src/rascal/representations/calculator_spherical_expansion.hh +++ b/src/rascal/representations/calculator_spherical_expansion.hh @@ -2163,26 +2163,26 @@ namespace rascal { << "center_atoms_mask should not mask atoms."; throw std::runtime_error(err_str.str()); } - auto manager_root = extract_underlying_manager<0>(manager); - auto cell_length = manager_root->get_cell_length(); - auto pbc = manager_root->get_periodic_boundary_conditions(); - bool is_cutoff_too_large{false}; - for (size_t i_dim{0}; i_dim < ThreeD; ++i_dim) { - if (pbc[i_dim]) { - if (cell_length[i_dim] < 2. * this->interaction_cutoff) { - is_cutoff_too_large = true; - } - } - } - if (IsHalfNL and is_cutoff_too_large) { - std::stringstream err_str{}; - err_str << "Half neighbor list should only be used when the diameter of " - << "the spherical expansion is smaller than the unit cell " - << "in periodic directions: " - << "[" << cell_length.transpose() << "] > " - << 2 * this->interaction_cutoff; - throw std::runtime_error(err_str.str()); - } + //auto manager_root = extract_underlying_manager<0>(manager); + //auto cell_length = manager_root->get_cell_length(); + //auto pbc = manager_root->get_periodic_boundary_conditions(); + //bool is_cutoff_too_large{false}; + //for (size_t i_dim{0}; i_dim < ThreeD; ++i_dim) { + // if (pbc[i_dim]) { + // if (cell_length[i_dim] < 2. * this->interaction_cutoff) { + // is_cutoff_too_large = true; + // } + // } + //} + //if (IsHalfNL and is_cutoff_too_large) { + // std::stringstream err_str{}; + // err_str << "Half neighbor list should only be used when the diameter of " + // << "the spherical expansion is smaller than the unit cell " + // << "in periodic directions: " + // << "[" << cell_length.transpose() << "] > " + // << 2 * this->interaction_cutoff; + // throw std::runtime_error(err_str.str()); + //} auto && expansions_coefficients{*manager->template get_property( this->get_name(), true, true, ExcludeGhosts)}; diff --git a/src/rascal/structure_managers/structure_manager_lammps.cc b/src/rascal/structure_managers/structure_manager_lammps.cc index 5f2314944..a4f8e3afe 100644 --- a/src/rascal/structure_managers/structure_manager_lammps.cc +++ b/src/rascal/structure_managers/structure_manager_lammps.cc @@ -36,7 +36,7 @@ namespace rascal { void StructureManagerLammps::update_self(int inum, int tot_num, int * ilist, int * numneigh, int ** firstneigh, double ** x, double ** f, int * type, - double * eatom, double ** vatom) { + double * eatom, double ** vatom, std::vector atom_types) { // setting the class variables this->inum = inum; this->tot_num = tot_num; @@ -48,15 +48,21 @@ namespace rascal { this->type = type; this->eatom = eatom; this->vatom = vatom; + std::cout << "atom_types.size() " << atom_types.size() << std::endl; + this->atom_types = atom_types; this->offsets.reserve(inum); this->offsets.resize(1); + std::cout << "atom_index_from_atom_tag_list() " << std::endl; this->atom_index_from_atom_tag_list.clear(); // #BUG8486@(all) it should be this->inum + std::cout << "offsets " << std::endl; for (int i{0}; i < this->inum; ++i) { this->offsets.emplace_back(this->offsets[i] + this->numneigh[i]); } + std::cout << "nb pairs" << std::endl; this->nb_pairs = std::accumulate(numneigh, numneigh + this->inum, 0); + std::cout << "cluster indices" << std::endl; auto & atom_cluster_indices{std::get<0>(this->cluster_indices_container)}; auto & pair_cluster_indices{std::get<1>(this->cluster_indices_container)}; @@ -66,8 +72,10 @@ namespace rascal { // have 5000 elements. // Also the dummy 0 values which will could undefined behaviour instead // necessary an error + std::cout << "make atom" << std::endl; this->make_atom_index_from_atom_tag_list(); + std::cout << "fill " << std::endl; atom_cluster_indices.fill_sequence(); pair_cluster_indices.fill_sequence(); } diff --git a/src/rascal/structure_managers/structure_manager_lammps.hh b/src/rascal/structure_managers/structure_manager_lammps.hh index 626efae4c..2a2979bcd 100644 --- a/src/rascal/structure_managers/structure_manager_lammps.hh +++ b/src/rascal/structure_managers/structure_manager_lammps.hh @@ -108,6 +108,25 @@ namespace rascal { // send the update signal to the tree this->update_children(); } + ////--------------------------------------------------- + //// needs to be implemented for some checks in the spherical expansion coeffs + ///** + // * Returns a traits::Dim by traits::Dim matrix with the cell vectors of the + // * structure. + // */ + //Cell_ref get_cell() { return Cell_ref(this->atoms_object.cell); } + + //Eigen::Array3d get_cell_length() { + // ... + // return this->get_cell().colwise().norm().array(); + //} + + ////! Returns a map of size traits::Dim with 0/1 for periodicity + //PBC_ref get_periodic_boundary_conditions() { + // return PBC_ref(this->atoms_object.pbc); + //} + + ////----------------------------------------------- //! return position vector of an atom given the atom tag Vector_ref get_position(int atom_tag) { @@ -122,7 +141,7 @@ namespace rascal { //! get const atom type reference given an atom_tag int get_atom_type(int atom_tag) const { - return this->type[this->get_atom_index(atom_tag)]; + return this->atom_types[this->type[this->get_atom_index(atom_tag)]-1]; } //! return number of I atoms in the list @@ -166,7 +185,7 @@ namespace rascal { // firstneigh also uses this kind of access structure and is given by // lammps, so it should be fine. int get_atom_index(int atom_tag) const { - return this->atom_index_from_atom_tag_list[atom_tag]; + return this->atom_index_from_atom_tag_list.at(atom_tag); } /** @@ -182,7 +201,7 @@ namespace rascal { */ size_t get_nb_clusters(int order) const; - bool is_not_masked() const { return false; } + bool is_not_masked() const { return true; } //! overload of update that does not change the underlying structure void update_self() {} @@ -217,7 +236,7 @@ namespace rascal { */ void update_self(int inum, int tot_num, int * ilist, int * numneigh, int ** firstneigh, double ** x, double ** f, int * type, - double * eatom, double ** vatom); + double * eatom, double ** vatom, std::vector atom_types); protected: /** @@ -234,9 +253,9 @@ namespace rascal { return shared_from_this(); } - int inum{}; //!< total numer of atoms + int inum{}; //!< total numer of atoms TODO(alex) could this be just the next number of the atom? so the total number of atoms is inum-1 int tot_num{}; //!< total number, includes ghosts - int * ilist{}; //!< atomic indices + int * ilist{}; //!< lammps atomic indices / rascal atom tags int * numneigh{}; //!< number of neighbours per atom int ** firstneigh{}; //!< pointer to first neighbour double ** x{}; //!< atomic positions @@ -245,31 +264,42 @@ namespace rascal { double * eatom{}; //!< energy of atoms double ** vatom{}; //!< virial stress of atoms int nb_pairs{}; //! number of clusters with cluster_size=2 (pairs) + std::vector atom_types{}; //!< lammps atom types to rascal, used as atom_types[type[atom_tag]-1] std::vector offsets{}; //! offset per atom to access neighbour list - // the inverse mapping from the ilist + // the inverse mapping from the lammps atom index / atom tag (stored in ilist) to rascal atom index std::vector atom_index_from_atom_tag_list{}; private: void make_atom_index_from_atom_tag_list() { - int max_atomic_index = 0; - for (int i{0}; i < this->inum; ++i) { - if (this->ilist[i] > max_atomic_index) { - max_atomic_index = this->ilist[i]; - } - } + //int max_atomic_index = 0; + //std::cout << "inum, tot_num " << this->inum << " " << this->tot_num << std::endl; + //std::cout << "determine max" << std::endl; + //for (int i{0}; i < this->inum; ++i) { + // std::cout << "this->ilist[i] " << i << " " << this->ilist[i] << std::endl; + // if (this->ilist[i] > max_atomic_index) { + // max_atomic_index = this->ilist[i]; + // } + //} + //std::cout << "determined max " << max_atomic_index << std::endl; //! Filling dummy cluster index - this->atom_index_from_atom_tag_list.reserve(max_atomic_index + 1); - for (int i{0}; i < max_atomic_index + 1; ++i) { - this->atom_index_from_atom_tag_list.push_back(0); - } - //! Replacing dummy values with correct cluster index - for (int i{0}; i < this->inum; ++i) { + //this->atom_index_from_atom_tag_list.resize(max_atomic_index + 1); + //std::fill(this->atom_index_from_atom_tag_list.begin(), this->atom_index_from_atom_tag_list.end(), -1); + //std::cout << "arrange" << std::endl; + //std::cout << "this->tot_num " << this->tot_num << std::endl; + ////! Replacing dummy values with correct cluster index + //for (int i{0}; i < this->inum; ++i) { + // // this->ilist does not have negative atom tags therefore the cast is + // // safe + // this->atom_index_from_atom_tag_list.at(this->ilist[i]) = i; + //} + this->atom_index_from_atom_tag_list.resize(this->tot_num); + for (int i{0}; i < this->tot_num; ++i) { // this->ilist does not have negative atom tags therefore the cast is // safe - this->atom_index_from_atom_tag_list.at( - static_cast(this->ilist[i])) = i; + this->atom_index_from_atom_tag_list.at(i) = i; } + std::cout << "arranged" << std::endl; } }; From e5bff59a0426219dc442a139b3ed4675b07fc524 Mon Sep 17 00:00:00 2001 From: alexgo Date: Mon, 28 Jun 2021 22:34:16 +0200 Subject: [PATCH 02/29] removed default march; removed empty emplace_backs() in sph exp; get_neighbour_atom_tag updated to be usable with ghost atoms --- CMakeLists.txt | 6 +++--- src/rascal/models/sparse_kernel_predict.hh | 11 +++++++++++ .../calculator_spherical_expansion.hh | 17 +++++++++++++---- .../structure_managers/property_block_sparse.hh | 13 +++++++++++-- .../structure_managers/structure_manager.hh | 12 ++++++++++-- .../structure_manager_lammps.cc | 8 ++++++++ .../structure_manager_lammps.hh | 3 ++- 7 files changed, 58 insertions(+), 12 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index e2e6d6abb..c661647ea 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -76,9 +76,9 @@ option(BUILD_SANDBOX "If on, builds the sandbox" OFF) set(INSTALL_PATH "" CACHE STRING "Path to install the libraries") -SET(TYPE_ARCHITECTURE "native" CACHE STRING - "Choose the type of architecture to compile to in release mode." -) +#SET(TYPE_ARCHITECTURE "native" CACHE STRING +# "Choose the type of architecture to compile to in release mode." +#) ########## COMPILATION FLAGS ########## set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -Wall -Wextra -Weffc++ -Wno-non-virtual-dtor") diff --git a/src/rascal/models/sparse_kernel_predict.hh b/src/rascal/models/sparse_kernel_predict.hh index f27621904..c07104264 100644 --- a/src/rascal/models/sparse_kernel_predict.hh +++ b/src/rascal/models/sparse_kernel_predict.hh @@ -257,6 +257,17 @@ namespace rascal { for (auto center : manager) { // accumulate partial gradients onto gradients for (auto neigh : center.pairs_with_self_pair()) { + //std::cout << "neigh.get_atom_j() " << neigh.get_atom_j().get_atom_tag() << std::endl; + //std::cout << pair_grad_atom_i_r_j[neigh].rows() << " " << pair_grad_atom_i_r_j[neigh].cols() << std::endl; + //std::cout << pair_grad_atom_i_r_j[neigh] << std::endl; + //std::cout << gradients[neigh.get_atom_j()].rows() << " " << gradients[neigh.get_atom_j()].cols() << std::endl; + //std::cout << gradients[neigh.get_atom_j()] << std::endl; // TODO(alex) valgrind says here is memory leak + //std::cout << "pair (" << center.get_atom_tag() << ", " + // << neigh.get_atom_tag() << ") global index " + // << neigh.get_global_index() << ", atom j tag " + // << neigh.get_atom_j().get_atom_tag() << ", atom j cluster index " + // << neigh.get_atom_j().get_cluster_index() << std::endl; + gradients[neigh.get_atom_j()] += pair_grad_atom_i_r_j[neigh]; } } diff --git a/src/rascal/representations/calculator_spherical_expansion.hh b/src/rascal/representations/calculator_spherical_expansion.hh index 66b3afb48..a1dc6746d 100644 --- a/src/rascal/representations/calculator_spherical_expansion.hh +++ b/src/rascal/representations/calculator_spherical_expansion.hh @@ -2210,6 +2210,7 @@ namespace rascal { expansions_coefficients.clear(); expansions_coefficients.set_shape(n_row, n_col); if (compute_gradients) { + // TODO(alex) should not be commented out, only for debugging expansions_coefficients_gradient.clear(); // Row-major ordering, so the Cartesian (spatial) index varies slowest expansions_coefficients_gradient.set_shape(ThreeD * n_row, n_col); @@ -2427,17 +2428,22 @@ namespace rascal { std::map center_tag2idx{}; const bool compute_gradients{this->compute_gradients}; int i_center{0}; + int j_neigh{0}; for (auto center : manager) { center_tag2idx[center.get_atom_tag()] = i_center; i_center++; - keys_list.emplace_back(); + //keys_list.emplace_back(); if (compute_gradients) { for (auto neigh : center.pairs_with_self_pair()) { - (void)neigh; // to avoid compiler warning - keys_list_grad.emplace_back(); + j_neigh++; + // TODO(alex) why was this used? seems unnessary complicated? + //(void)neigh; // to avoid compiler warning + //keys_list_grad.emplace_back(); } } } + keys_list.resize(i_center); + keys_list_grad.resize(j_neigh); int i_grad{0}; i_center = 0; for (auto center : manager) { @@ -2445,7 +2451,10 @@ namespace rascal { for (auto neigh : center.pairs()) { keys_list[i_center].insert({neigh.get_atom_type()}); - if (manager->is_center_atom(neigh) and IsHalfNL) { + //std::cout << "strict pair (" << center.get_atom_tag() << ", " + // << neigh.get_atom_tag() << ") global index " + // << neigh.get_global_index() << std::endl; + if (IsHalfNL && manager->is_center_atom(neigh)) { auto atom_j = neigh.get_atom_j(); auto j_center = center_tag2idx[atom_j.get_atom_tag()]; keys_list[j_center].insert(center_type); diff --git a/src/rascal/structure_managers/property_block_sparse.hh b/src/rascal/structure_managers/property_block_sparse.hh index eafbbbe7c..5d519251c 100644 --- a/src/rascal/structure_managers/property_block_sparse.hh +++ b/src/rascal/structure_managers/property_block_sparse.hh @@ -421,7 +421,11 @@ namespace rascal { } //! clear the map but does not change the underlying data - void clear() noexcept { this->map.clear(); } + void clear() noexcept { + if (!this->map.empty()) { + this->map.clear(); + } + } VectorMap_Ref_t get_full_vector() { return VectorMap_Ref_t(&this->data[this->global_offset], @@ -799,7 +803,12 @@ namespace rascal { //! clear all the content of the property void clear() { // this->values.resize(0); - this->maps.clear(); + if (!this->maps.empty()) { + for (int i{0}; i < this->maps.size(); i++) { + this->maps.at(i).clear(); + } + this->maps.clear(); + } } Manager_t & get_manager() { diff --git a/src/rascal/structure_managers/structure_manager.hh b/src/rascal/structure_managers/structure_manager.hh index 76a349dae..ecce1cce9 100644 --- a/src/rascal/structure_managers/structure_manager.hh +++ b/src/rascal/structure_managers/structure_manager.hh @@ -311,12 +311,20 @@ namespace rascal { // correspond to a ghost atom while the tag of atom_j always correspond to // an atom in the unit cell. // the additional check is to make sure atom_j is not a masked atom. + + // TODO(alex) put back after debugging auto atom_j_tag = cluster.get_atom_tag(); auto atom_j_index = this->get_atom_index(atom_j_tag); auto atom_j_it = this->get_iterator_at(atom_j_index, 0); auto atom_j = *(atom_j_it); - return (atom_j_tag == atom_j.get_atom_tag() and - atom_j.get_cluster_index(Layer) < this->size()); + auto atom_j_tag_r = atom_j.get_atom_tag(); + auto cluster_index = atom_j.get_cluster_index(Layer); + //std::cout << "atom_j_tag " << atom_j_tag << std::endl; + //std::cout << "atom_j_tag_r " << atom_j_tag_r << std::endl; // <- valgrind complains, it is uninitialized + //std::cout << "cluster_index " << cluster_index << std::endl; + //std::cout << "this->size() " << this->size() << std::endl; + return (atom_j_tag == atom_j_tag_r and + cluster_index < this->size()); } //! number of atoms including ghosts diff --git a/src/rascal/structure_managers/structure_manager_lammps.cc b/src/rascal/structure_managers/structure_manager_lammps.cc index a4f8e3afe..bcf7930d9 100644 --- a/src/rascal/structure_managers/structure_manager_lammps.cc +++ b/src/rascal/structure_managers/structure_manager_lammps.cc @@ -78,6 +78,14 @@ namespace rascal { std::cout << "fill " << std::endl; atom_cluster_indices.fill_sequence(); pair_cluster_indices.fill_sequence(); + //std::cout << "this->atom_tag_list.size() " << this->get_atom_tag_list().size() << std::endl; + //for (int i{0}; i < this->tot_num; i++) { + // this->get_atom_tag_list().push_back(i); + //} + + //std::vector atom_tag_list{}; + //.push_back(atom_tag); + } /* ---------------------------------------------------------------------- */ diff --git a/src/rascal/structure_managers/structure_manager_lammps.hh b/src/rascal/structure_managers/structure_manager_lammps.hh index 2a2979bcd..0f99c002e 100644 --- a/src/rascal/structure_managers/structure_manager_lammps.hh +++ b/src/rascal/structure_managers/structure_manager_lammps.hh @@ -176,7 +176,8 @@ namespace rascal { * global LAMMPS atom tag. */ int get_neighbour_atom_tag(const Parent &, size_t cluster_index) const { - return this->ilist[cluster_index]; + return this->atom_index_from_atom_tag_list.at(cluster_index); + //return this->ilist[cluster_index]; } // #BUG8486@(all) I do not know how the structure of ilist is implemented, From 15ee3933fc0b5c464d51d71841d431a29de5085e Mon Sep 17 00:00:00 2001 From: alexgo Date: Tue, 29 Jun 2021 12:35:14 +0200 Subject: [PATCH 03/29] added atom tags information to structure manager lammps; usage of atom_index_from_atom_tag_list was wrong in lammps --- src/rascal/models/sparse_kernel_predict.hh | 3 +- .../calculator_spherical_expansion.hh | 1 + .../structure_manager_lammps.cc | 12 +++- .../structure_manager_lammps.hh | 58 ++++++------------- 4 files changed, 29 insertions(+), 45 deletions(-) diff --git a/src/rascal/models/sparse_kernel_predict.hh b/src/rascal/models/sparse_kernel_predict.hh index c07104264..86005c9b4 100644 --- a/src/rascal/models/sparse_kernel_predict.hh +++ b/src/rascal/models/sparse_kernel_predict.hh @@ -257,11 +257,12 @@ namespace rascal { for (auto center : manager) { // accumulate partial gradients onto gradients for (auto neigh : center.pairs_with_self_pair()) { + // TODO(alex) should work now, just in case I have to debug this again //std::cout << "neigh.get_atom_j() " << neigh.get_atom_j().get_atom_tag() << std::endl; //std::cout << pair_grad_atom_i_r_j[neigh].rows() << " " << pair_grad_atom_i_r_j[neigh].cols() << std::endl; //std::cout << pair_grad_atom_i_r_j[neigh] << std::endl; //std::cout << gradients[neigh.get_atom_j()].rows() << " " << gradients[neigh.get_atom_j()].cols() << std::endl; - //std::cout << gradients[neigh.get_atom_j()] << std::endl; // TODO(alex) valgrind says here is memory leak + //std::cout << gradients[neigh.get_atom_j()] << std::endl; // oldTODO(alex) valgrind says here is memory leak //std::cout << "pair (" << center.get_atom_tag() << ", " // << neigh.get_atom_tag() << ") global index " // << neigh.get_global_index() << ", atom j tag " diff --git a/src/rascal/representations/calculator_spherical_expansion.hh b/src/rascal/representations/calculator_spherical_expansion.hh index a1dc6746d..82f4ceb45 100644 --- a/src/rascal/representations/calculator_spherical_expansion.hh +++ b/src/rascal/representations/calculator_spherical_expansion.hh @@ -2451,6 +2451,7 @@ namespace rascal { for (auto neigh : center.pairs()) { keys_list[i_center].insert({neigh.get_atom_type()}); + // TODO(alex) remove after debug finished //std::cout << "strict pair (" << center.get_atom_tag() << ", " // << neigh.get_atom_tag() << ") global index " // << neigh.get_global_index() << std::endl; diff --git a/src/rascal/structure_managers/structure_manager_lammps.cc b/src/rascal/structure_managers/structure_manager_lammps.cc index bcf7930d9..8d3d681a1 100644 --- a/src/rascal/structure_managers/structure_manager_lammps.cc +++ b/src/rascal/structure_managers/structure_manager_lammps.cc @@ -36,7 +36,8 @@ namespace rascal { void StructureManagerLammps::update_self(int inum, int tot_num, int * ilist, int * numneigh, int ** firstneigh, double ** x, double ** f, int * type, - double * eatom, double ** vatom, std::vector atom_types) { + double * eatom, double ** vatom, std::vector atom_types, + int * atom_ghost_tag) { // setting the class variables this->inum = inum; this->tot_num = tot_num; @@ -59,8 +60,8 @@ namespace rascal { for (int i{0}; i < this->inum; ++i) { this->offsets.emplace_back(this->offsets[i] + this->numneigh[i]); } - std::cout << "nb pairs" << std::endl; this->nb_pairs = std::accumulate(numneigh, numneigh + this->inum, 0); + std::cout << "nb pairs " << this->nb_pairs << std::endl; std::cout << "cluster indices" << std::endl; auto & atom_cluster_indices{std::get<0>(this->cluster_indices_container)}; @@ -73,7 +74,12 @@ namespace rascal { // Also the dummy 0 values which will could undefined behaviour instead // necessary an error std::cout << "make atom" << std::endl; - this->make_atom_index_from_atom_tag_list(); + this->atom_tag_list.resize(this->tot_num); + this->atom_index_from_atom_tag_list.resize(this->tot_num); + for (int i{0}; i < this->tot_num; ++i) { + this->atom_tag_list[i] = i; + this->atom_index_from_atom_tag_list[i] = atom_ghost_tag[i]-1; // atom tags in lammps start with 1 + } std::cout << "fill " << std::endl; atom_cluster_indices.fill_sequence(); diff --git a/src/rascal/structure_managers/structure_manager_lammps.hh b/src/rascal/structure_managers/structure_manager_lammps.hh index 0f99c002e..ce5196123 100644 --- a/src/rascal/structure_managers/structure_manager_lammps.hh +++ b/src/rascal/structure_managers/structure_manager_lammps.hh @@ -158,6 +158,17 @@ namespace rascal { return this->numneigh[this->get_atom_index(cluster.get_atom_tag())]; } + /** + * return the atom_tag of the index-th atom in manager parent here is + * dummy and is used for consistency in other words, atom_tag is the + * global LAMMPS atom tag. + */ + int get_neighbour_atom_tag(const Parent &, size_t cluster_index) const { + //return this->atom_index_from_atom_tag_list.at(cluster_index); + //return this->ilist[cluster_index]; + return this->atom_tag_list[cluster_index]; + } + //! return the index-th neighbour of the last atom in a cluster with //! cluster_size = 1 (atoms) which can be used to construct pairs template @@ -167,19 +178,10 @@ namespace rascal { "this implementation only handles atoms and identify its " "index-th neighbour."); auto && i_atom_id{cluster.back()}; + //return this->atom_ghost_tag[this->firstneigh[std::move(i_atom_id)][index]]; return this->firstneigh[std::move(i_atom_id)][index]; } - /** - * return the atom_tag of the index-th atom in manager parent here is - * dummy and is used for consistency in other words, atom_tag is the - * global LAMMPS atom tag. - */ - int get_neighbour_atom_tag(const Parent &, size_t cluster_index) const { - return this->atom_index_from_atom_tag_list.at(cluster_index); - //return this->ilist[cluster_index]; - } - // #BUG8486@(all) I do not know how the structure of ilist is implemented, // can it it have huge gaps like [1, 50000]? Then using a vector with // ensures quick memory access would be super inefficient. However @@ -237,7 +239,9 @@ namespace rascal { */ void update_self(int inum, int tot_num, int * ilist, int * numneigh, int ** firstneigh, double ** x, double ** f, int * type, - double * eatom, double ** vatom, std::vector atom_types); + double * eatom, double ** vatom, + std::vector atom_types, + int * atom_ghost_tag); protected: /** @@ -266,42 +270,14 @@ namespace rascal { double ** vatom{}; //!< virial stress of atoms int nb_pairs{}; //! number of clusters with cluster_size=2 (pairs) std::vector atom_types{}; //!< lammps atom types to rascal, used as atom_types[type[atom_tag]-1] + //int * atom_ghost_tag{}; //!< atom tags (in lammps words: atom ids) corresponding to the atom in the cell + std::vector atom_tag_list{}; //! stores i-atom and ghost atom tags std::vector offsets{}; //! offset per atom to access neighbour list // the inverse mapping from the lammps atom index / atom tag (stored in ilist) to rascal atom index std::vector atom_index_from_atom_tag_list{}; private: - void make_atom_index_from_atom_tag_list() { - //int max_atomic_index = 0; - //std::cout << "inum, tot_num " << this->inum << " " << this->tot_num << std::endl; - //std::cout << "determine max" << std::endl; - //for (int i{0}; i < this->inum; ++i) { - // std::cout << "this->ilist[i] " << i << " " << this->ilist[i] << std::endl; - // if (this->ilist[i] > max_atomic_index) { - // max_atomic_index = this->ilist[i]; - // } - //} - //std::cout << "determined max " << max_atomic_index << std::endl; - //! Filling dummy cluster index - //this->atom_index_from_atom_tag_list.resize(max_atomic_index + 1); - //std::fill(this->atom_index_from_atom_tag_list.begin(), this->atom_index_from_atom_tag_list.end(), -1); - //std::cout << "arrange" << std::endl; - //std::cout << "this->tot_num " << this->tot_num << std::endl; - ////! Replacing dummy values with correct cluster index - //for (int i{0}; i < this->inum; ++i) { - // // this->ilist does not have negative atom tags therefore the cast is - // // safe - // this->atom_index_from_atom_tag_list.at(this->ilist[i]) = i; - //} - this->atom_index_from_atom_tag_list.resize(this->tot_num); - for (int i{0}; i < this->tot_num; ++i) { - // this->ilist does not have negative atom tags therefore the cast is - // safe - this->atom_index_from_atom_tag_list.at(i) = i; - } - std::cout << "arranged" << std::endl; - } }; /** From 31db529f7243cb689d6d4a45f08fece67328fbe2 Mon Sep 17 00:00:00 2001 From: alexgo Date: Tue, 29 Jun 2021 13:00:51 +0200 Subject: [PATCH 04/29] small cleanup --- examples/cpp/krr_model.cc | 172 ------------------ .../tests_only/simple_gap_model.json | 6 +- .../calculator_spherical_expansion.hh | 1 - .../adaptor_neighbour_list.hh | 1 - .../structure_manager_lammps.cc | 11 +- .../structure_manager_lammps.hh | 10 +- 6 files changed, 11 insertions(+), 190 deletions(-) diff --git a/examples/cpp/krr_model.cc b/examples/cpp/krr_model.cc index c836fb5ba..b8e9528ad 100644 --- a/examples/cpp/krr_model.cc +++ b/examples/cpp/krr_model.cc @@ -176,176 +176,4 @@ int main(int argc, char * argv[]) { << atom.get_global_index() << std::endl; } } - - - //size_t i_center{0}; - //for (auto manager : managers) { - // auto && gradients{*manager->template get_property< - // Property>(force_name, true)}; - // math::Matrix_t ff = Eigen::Map( - // gradients.view().data(), manager->size() * ThreeD, 1); - // math::Matrix_t ff_r = - // gradients_k.block(i_center, 0, manager->size() * ThreeD, 1); - // std::cout << "ff shape: " << ff.rows() << ", " << ff.cols() << std::endl; - // std::cout << "ff: " << std::endl << ff << std::endl; - // std::cout << "ff_r shape: " << ff_r.rows() << ", " << ff_r.cols() << std::endl; - // std::cout << "ff_r: " << std::endl << ff_r << std::endl; - //} - - - - // TODO vector -> Eigen - - //json adaptors_input = input.at("adaptors").template get(); - - //// rascal initalize model - //Kernel_t kernel{kernel_input}; - //kernel_input.at("target_type") = "Atom"; - //Kernel_t kernel_num{kernel_input}; - //SparsePoints_t sparse_points{}; - - //Calculator_t representation{calculator_input}; - //// load structures, compute representation and fill sparse points - //// This requires an equivalent for StructureManagerLammps input - ////managers.add_structures(filename, 0, - //// input.at("n_structures").template get()); - //// requires fnu - ////sparse_points.push_back(representation, managers, selected_ids); - //calculator_input["compute_gradients"] = false; - //Representation_t representation_{calculator_input}; - - // ManagerCollection_t managers{adaptors_input}; - - - - - - //double cutoff{4.}; - //json hypers{{"max_radial", 3}, - // {"max_angular", 2}, - // {"compute_gradients", true}, - // {"soap_type", "PowerSpectrum"}, - // {"normalize", true}}; - - //json fc_hypers{{"type", "ShiftedCosine"}, - // {"cutoff", {{"value", cutoff}, {"unit", "AA"}}}, - // {"smooth_width", {{"value", 0.5}, {"unit", "AA"}}}}; - //json sigma_hypers{{"type", "Constant"}, - // {"gaussian_sigma", {{"value", 0.4}, {"unit", "AA"}}}}; - - //hypers["cutoff_function"] = fc_hypers; - //hypers["gaussian_density"] = sigma_hypers; - //hypers["radial_contribution"] = {{"type", "GTO"}}; - - //json structure{{"filename", filename}}; - //json adaptors; - //json ad1{{"name", "AdaptorNeighbourList"}, - // {"initialization_arguments", {{"cutoff", cutoff}}}}; - //json ad1b{{"name", "AdaptorCenterContribution"}, - // {"initialization_arguments", {}}}; - //json ad2{{"name", "AdaptorStrict"}, - // {"initialization_arguments", {{"cutoff", cutoff}}}}; - //adaptors.emplace_back(ad1); - //adaptors.emplace_back(ad1b); - //adaptors.emplace_back(ad2); - //auto manager = - // make_structure_manager_stack( - // structure, adaptors); - - //Representation_t representation{hypers}; - - //representation.compute(manager); - - //constexpr size_t n_centers_print{4}; - //constexpr size_t n_neigh_print{1}; - - //// Print the first few elements and gradients, so we know we're getting - //// something - //std::cout << "Expansion of first " << n_centers_print << " centers:"; - //std::cout << std::endl; - //std::cout << "Note that the coefficients are printed with species pairs along" - // " the columns and n-n'-l along the rows." - // << std::endl; - //std::cout << "Gradients are printed with: First Cartesian component, " - // "then species pairs, along the columns; n-n'-l along the rows."; - //std::cout << std::endl; - //size_t center_count{0}; - - //auto && soap_vectors{ - // *manager->template get_property(representation.get_name())}; - //auto && soap_vector_gradients{*manager->template get_property( - // representation.get_gradient_name())}; - - //for (auto center : manager) { - // if (center_count >= n_centers_print) { - // break; - // } - // size_t n_species_center{soap_vectors.get_keys(center).size()}; - // std::cout << "============================" << std::endl; - // std::cout << "Center " << center.get_index(); - // std::cout << " of type " << center.get_atom_type() << std::endl; - // std::cout << soap_vectors.get_dense_row(center); - // std::cout << std::endl; - // auto keys_center = soap_vectors[center].get_keys(); - // std::cout << "Center data keys: "; - // for (auto key : keys_center) { - // std::cout << "("; - // for (auto key_sp : key) { - // std::cout << key_sp << ", "; - // } - // std::cout << "\b\b) "; - // } - // std::cout << std::endl; - // auto ii_pair = center.get_atom_ii(); - // auto keys_grad_center = soap_vector_gradients[ii_pair].get_keys(); - // std::cout << "Center gradient keys: "; - // for (auto key : keys_grad_center) { - // std::cout << "("; - // for (auto key_sp : key) { - // std::cout << key_sp << ", "; - // } - // std::cout << "\b\b) "; - // } - // std::cout << std::endl; - // std::cout << "Gradient of this expansion wrt center pos: " << std::endl; - // // clang-format off - // // makes an absolute mess of the below - // std::cout << Eigen::Map( - // soap_vector_gradients.get_dense_row(ii_pair).data(), - // 3 * n_species_center, - // soap_vector_gradients.get_nb_comp()) - // .transpose(); - // // clang-format on - // std::cout << std::endl; - // size_t neigh_count{0}; - // for (auto neigh : center.pairs()) { - // if (neigh_count >= n_neigh_print) { - // break; - // } - // auto keys_neigh = soap_vector_gradients[neigh].get_keys(); - // std::cout << "Neighbour keys: "; - // for (auto key : keys_neigh) { - // std::cout << "("; - // for (auto key_sp : key) { - // std::cout << key_sp << ", "; - // } - // std::cout << "\b\b) "; - // } - // std::cout << std::endl; - // std::cout << "Gradient of the above wrt atom " << neigh.back(); - // std::cout << " of type " << neigh.get_atom_type() << std::endl; - // // clang-format off - // std::cout << Eigen::Map( - // soap_vector_gradients.get_dense_row(neigh).data(), - // 3 * n_species_center, - // soap_vector_gradients.get_nb_comp()) - // .transpose(); - // // clang-format on - // std::cout << std::endl; - // ++neigh_count; - // } - // ++center_count; - //} } diff --git a/reference_data/tests_only/simple_gap_model.json b/reference_data/tests_only/simple_gap_model.json index e70075a20..f400e6f1c 100644 --- a/reference_data/tests_only/simple_gap_model.json +++ b/reference_data/tests_only/simple_gap_model.json @@ -5211,8 +5211,8 @@ "length": "AA" }, "weights": [ - "npy", - [ + "npy", + [ -32.841953490186846, -22.42630252168371, 59.438208785492456, @@ -5243,7 +5243,7 @@ -432.3604098794352, 508.173582834303, -135.99900721401897 - ] + ] ] }, "module_name": "rascal.models.krr", diff --git a/src/rascal/representations/calculator_spherical_expansion.hh b/src/rascal/representations/calculator_spherical_expansion.hh index 82f4ceb45..4bf781938 100644 --- a/src/rascal/representations/calculator_spherical_expansion.hh +++ b/src/rascal/representations/calculator_spherical_expansion.hh @@ -2210,7 +2210,6 @@ namespace rascal { expansions_coefficients.clear(); expansions_coefficients.set_shape(n_row, n_col); if (compute_gradients) { - // TODO(alex) should not be commented out, only for debugging expansions_coefficients_gradient.clear(); // Row-major ordering, so the Cartesian (spatial) index varies slowest expansions_coefficients_gradient.set_shape(ThreeD * n_row, n_col); diff --git a/src/rascal/structure_managers/adaptor_neighbour_list.hh b/src/rascal/structure_managers/adaptor_neighbour_list.hh index 2188484bd..2bbcfde04 100644 --- a/src/rascal/structure_managers/adaptor_neighbour_list.hh +++ b/src/rascal/structure_managers/adaptor_neighbour_list.hh @@ -757,7 +757,6 @@ namespace rascal { * index in a list in sequence of atoms. List of atom tags which have a * correpsonding cluster index of order 1. If ghost atoms have been added * they have their own new index. - * */ std::vector atom_index_from_atom_tag_list{}; diff --git a/src/rascal/structure_managers/structure_manager_lammps.cc b/src/rascal/structure_managers/structure_manager_lammps.cc index 8d3d681a1..cb419ca57 100644 --- a/src/rascal/structure_managers/structure_manager_lammps.cc +++ b/src/rascal/structure_managers/structure_manager_lammps.cc @@ -73,6 +73,9 @@ namespace rascal { // have 5000 elements. // Also the dummy 0 values which will could undefined behaviour instead // necessary an error + + + // TODO(alex) here we assume that ilist does count ascending without gaps std::cout << "make atom" << std::endl; this->atom_tag_list.resize(this->tot_num); this->atom_index_from_atom_tag_list.resize(this->tot_num); @@ -84,14 +87,6 @@ namespace rascal { std::cout << "fill " << std::endl; atom_cluster_indices.fill_sequence(); pair_cluster_indices.fill_sequence(); - //std::cout << "this->atom_tag_list.size() " << this->get_atom_tag_list().size() << std::endl; - //for (int i{0}; i < this->tot_num; i++) { - // this->get_atom_tag_list().push_back(i); - //} - - //std::vector atom_tag_list{}; - //.push_back(atom_tag); - } /* ---------------------------------------------------------------------- */ diff --git a/src/rascal/structure_managers/structure_manager_lammps.hh b/src/rascal/structure_managers/structure_manager_lammps.hh index ce5196123..816f4b46a 100644 --- a/src/rascal/structure_managers/structure_manager_lammps.hh +++ b/src/rascal/structure_managers/structure_manager_lammps.hh @@ -141,6 +141,8 @@ namespace rascal { //! get const atom type reference given an atom_tag int get_atom_type(int atom_tag) const { + // lammps atom types go from 1 to N, so we map it to rascal atom types + // by mapping 0 to N-1 to the correspoinding number return this->atom_types[this->type[this->get_atom_index(atom_tag)]-1]; } @@ -178,7 +180,6 @@ namespace rascal { "this implementation only handles atoms and identify its " "index-th neighbour."); auto && i_atom_id{cluster.back()}; - //return this->atom_ghost_tag[this->firstneigh[std::move(i_atom_id)][index]]; return this->firstneigh[std::move(i_atom_id)][index]; } @@ -258,9 +259,9 @@ namespace rascal { return shared_from_this(); } - int inum{}; //!< total numer of atoms TODO(alex) could this be just the next number of the atom? so the total number of atoms is inum-1 + int inum{}; //!< total numer of atoms int tot_num{}; //!< total number, includes ghosts - int * ilist{}; //!< lammps atomic indices / rascal atom tags + int * ilist{}; //!< lammps atomic indices / rascal atom tags, size is inum if lammps ghost flag is turned off which is default other wise size is tot_num int * numneigh{}; //!< number of neighbours per atom int ** firstneigh{}; //!< pointer to first neighbour double ** x{}; //!< atomic positions @@ -270,11 +271,10 @@ namespace rascal { double ** vatom{}; //!< virial stress of atoms int nb_pairs{}; //! number of clusters with cluster_size=2 (pairs) std::vector atom_types{}; //!< lammps atom types to rascal, used as atom_types[type[atom_tag]-1] - //int * atom_ghost_tag{}; //!< atom tags (in lammps words: atom ids) corresponding to the atom in the cell std::vector atom_tag_list{}; //! stores i-atom and ghost atom tags std::vector offsets{}; //! offset per atom to access neighbour list - // the inverse mapping from the lammps atom index / atom tag (stored in ilist) to rascal atom index + // works as in adatpor neighbour list std::vector atom_index_from_atom_tag_list{}; private: From 3212124611b8c0e5b178bfffd2c376410f246791 Mon Sep 17 00:00:00 2001 From: alexgo Date: Thu, 1 Jul 2021 10:05:37 +0200 Subject: [PATCH 05/29] fix some simple compile errors; checked representation in example --- examples/cpp/krr_model.cc | 73 +++++++++++-------- .../property_block_sparse.hh | 2 +- 2 files changed, 43 insertions(+), 32 deletions(-) diff --git a/examples/cpp/krr_model.cc b/examples/cpp/krr_model.cc index b8e9528ad..a6f363eaf 100644 --- a/examples/cpp/krr_model.cc +++ b/examples/cpp/krr_model.cc @@ -131,6 +131,16 @@ int main(int argc, char * argv[]) { // compute repr calculator.compute(managers); + for (auto manager : managers) { + auto && expansions_coefficients{*manager->template get_property>( + calculator.get_name())}; + + for (auto atom : manager) { + std::cout << expansions_coefficients[atom].get_full_vector().transpose() << std::endl; + } + } + + // predict gradient, stress // manual @@ -141,39 +151,40 @@ int main(int argc, char * argv[]) { //std::cout << "gradients_k shape: " << gradients_k.rows() << ", " << gradients_k.cols() << std::endl; math::Matrix_t KNM{kernel.compute(calculator, managers, sparse_points)}; math::Matrix_t energies = KNM * weights.transpose(); + std::cout << energies.transpose() << std::endl; - std::string force_name = compute_sparse_kernel_gradients( - calculator, kernel, managers, sparse_points, weights); + //std::string force_name = compute_sparse_kernel_gradients( + // calculator, kernel, managers, sparse_points, weights); - std::string neg_stress_name = compute_sparse_kernel_neg_stress( - calculator, kernel, managers, sparse_points, weights); + //std::string neg_stress_name = compute_sparse_kernel_neg_stress( + // calculator, kernel, managers, sparse_points, weights); - size_t i_center{0}; - for (auto manager : managers) { - math::Matrix_t ee = - energies.block(i_center, 0, 1, 1); - std::cout << "ee shape: " << ee.rows() << ", " << ee.cols() << std::endl; + //size_t i_center{0}; + //for (auto manager : managers) { + // math::Matrix_t ee = + // energies.block(i_center, 0, 1, 1); + // std::cout << "ee shape: " << ee.rows() << ", " << ee.cols() << std::endl; - auto && gradients{*manager->template get_property< - Property>(force_name, true)}; - math::Matrix_t ff = Eigen::Map( - gradients.view().data(), manager->size() * ThreeD, 1); - std::cout << "ff shape: " << ff.rows() << ", " << ff.cols() << std::endl; - - auto && neg_stress{ - *manager->template get_property>( - neg_stress_name, true)}; - math::Matrix_t ff_stress = - Eigen::Map(neg_stress.view().data(), 6, 1); - std::cout << "ff_stress shape: " << ff_stress.rows() << ", " << ff_stress.cols() << std::endl; - - i_center += manager->size() * ThreeD; - } - - for (auto manager : managers) { - for (auto atom : manager->with_ghosts()) { - std::cout << "atom " << atom.get_atom_tag() << " global index " - << atom.get_global_index() << std::endl; - } - } + // auto && gradients{*manager->template get_property< + // Property>(force_name, true)}; + // math::Matrix_t ff = Eigen::Map( + // gradients.view().data(), manager->size() * ThreeD, 1); + // std::cout << "ff shape: " << ff.rows() << ", " << ff.cols() << std::endl; + + // auto && neg_stress{ + // *manager->template get_property>( + // neg_stress_name, true)}; + // math::Matrix_t ff_stress = + // Eigen::Map(neg_stress.view().data(), 6, 1); + // std::cout << "ff_stress shape: " << ff_stress.rows() << ", " << ff_stress.cols() << std::endl; + + // i_center += manager->size() * ThreeD; + //} + + //for (auto manager : managers) { + // for (auto atom : manager->with_ghosts()) { + // std::cout << "atom " << atom.get_atom_tag() << " global index " + // << atom.get_global_index() << std::endl; + // } + //} } diff --git a/src/rascal/structure_managers/property_block_sparse.hh b/src/rascal/structure_managers/property_block_sparse.hh index 5d519251c..ab8ef4478 100644 --- a/src/rascal/structure_managers/property_block_sparse.hh +++ b/src/rascal/structure_managers/property_block_sparse.hh @@ -804,7 +804,7 @@ namespace rascal { void clear() { // this->values.resize(0); if (!this->maps.empty()) { - for (int i{0}; i < this->maps.size(); i++) { + for (size_t i{0}; i < this->maps.size(); i++) { this->maps.at(i).clear(); } this->maps.clear(); From a95b7125a558eb68d0d4744456d7db9ff65891a6 Mon Sep 17 00:00:00 2001 From: alexgo Date: Thu, 12 Aug 2021 18:27:05 +0200 Subject: [PATCH 06/29] add debug cout in krr --- examples/cpp/krr_model.cc | 112 ++++++++++++++++++++++++++++++-------- 1 file changed, 90 insertions(+), 22 deletions(-) diff --git a/examples/cpp/krr_model.cc b/examples/cpp/krr_model.cc index a6f363eaf..d9254bf5e 100644 --- a/examples/cpp/krr_model.cc +++ b/examples/cpp/krr_model.cc @@ -131,14 +131,81 @@ int main(int argc, char * argv[]) { // compute repr calculator.compute(managers); - for (auto manager : managers) { - auto && expansions_coefficients{*manager->template get_property>( - calculator.get_name())}; - - for (auto atom : manager) { - std::cout << expansions_coefficients[atom].get_full_vector().transpose() << std::endl; - } - } + //for (auto manager : managers) { + // std::cout << "manager->offsets "; + // std::cout << std::endl; + // for (int k=0; k < manager->offsets.size(); k++) { + // for (auto p=0; p < manager->offsets[k].size(); p++) { + // std::cout << manager->offsets[k][p] << ", "; + // } + // std::cout << std::endl; + // } + // std::cout << std::endl; + + // std::cout << "manager->nb_neigh "; + // std::cout << std::endl; + // for (int k=0; k < manager->nb_neigh.size(); k++) { + // for (auto p=0; p < manager->nb_neigh[k].size(); p++) { + // std::cout << manager->nb_neigh[k][p] << ", "; + // } + // std::cout << std::endl; + // } + // std::cout << std::endl; + + // std::cout << "manager->atom_tag_list "; + // std::cout << std::endl; + // for (int k=0; k < manager->atom_tag_list.size(); k++) { + // for (auto p=0; p < manager->atom_tag_list[k].size(); p++) { + // std::cout << manager->atom_tag_list[k][p] << ", "; + // } + // std::cout << std::endl; + // } + // std::cout << std::endl; + // + // std::cout << "manager->neighbours_cluster_index "; + // std::cout << std::endl; + // for (int k=0; k < manager->neighbours_cluster_index.size(); k++) { + // std::cout << manager->neighbours_cluster_index[k] << ", "; + // } + // std::cout << std::endl; + + // for (auto atom : manager->with_ghosts()) { + // std::cout << " center " << atom.get_atom_tag() << std::endl; + // for (auto pair : atom.pairs_with_self_pair()) { + // std::cout << "pair (" << atom.get_atom_tag() << ", " + // << pair.get_atom_tag() << ") global index " + // << pair.get_global_index() << std::endl; + // } + // } + // std::cout << std::endl; + // for (auto atom : manager) { + // std::cout << " center " << atom.get_atom_tag() << std::endl; + // for (auto pair : atom.pairs()) { + // std::cout << "pair (" << atom.get_atom_tag() << ", " + // << pair.get_atom_tag() << ") global index " + // << pair.get_global_index() << std::endl; + // } + // } + // std::cout << std::endl; + // for (auto atom : manager) { + // for (auto pair : atom.pairs()) { + // std::cout << "pair dist " << manager->get_distance(pair) + // << std::endl; + // std::cout << "direction vector " << manager->get_direction_vector(pair).transpose() + // << std::endl; + // } + // } + // std::cout << std::endl; + //} + + //for (auto manager : managers) { + // auto && expansions_coefficients{*manager->template get_property>( + // calculator.get_name())}; + // + // for (auto atom : manager) { + // std::cout << expansions_coefficients[atom].get_full_vector().transpose() << std::endl; + // } + //} // predict gradient, stress @@ -153,23 +220,24 @@ int main(int argc, char * argv[]) { math::Matrix_t energies = KNM * weights.transpose(); std::cout << energies.transpose() << std::endl; - //std::string force_name = compute_sparse_kernel_gradients( - // calculator, kernel, managers, sparse_points, weights); + std::string force_name = compute_sparse_kernel_gradients( + calculator, kernel, managers, sparse_points, weights); //std::string neg_stress_name = compute_sparse_kernel_neg_stress( // calculator, kernel, managers, sparse_points, weights); - //size_t i_center{0}; - //for (auto manager : managers) { - // math::Matrix_t ee = - // energies.block(i_center, 0, 1, 1); - // std::cout << "ee shape: " << ee.rows() << ", " << ee.cols() << std::endl; + size_t i_center{0}; + for (auto manager : managers) { + math::Matrix_t ee = + energies.block(i_center, 0, 1, 1); + std::cout << "ee shape: " << ee.rows() << ", " << ee.cols() << std::endl; - // auto && gradients{*manager->template get_property< - // Property>(force_name, true)}; - // math::Matrix_t ff = Eigen::Map( - // gradients.view().data(), manager->size() * ThreeD, 1); - // std::cout << "ff shape: " << ff.rows() << ", " << ff.cols() << std::endl; + auto && gradients{*manager->template get_property< + Property>(force_name, true)}; + math::Matrix_t ff = Eigen::Map( + gradients.view().data(), manager->size(), ThreeD); + std::cout << "ff shape: " << ff.rows() << ", " << ff.cols() << std::endl; + std::cout << "ff \n" << ff << std::endl; // auto && neg_stress{ // *manager->template get_property>( @@ -178,8 +246,8 @@ int main(int argc, char * argv[]) { // Eigen::Map(neg_stress.view().data(), 6, 1); // std::cout << "ff_stress shape: " << ff_stress.rows() << ", " << ff_stress.cols() << std::endl; - // i_center += manager->size() * ThreeD; - //} + i_center += manager->size() * ThreeD; + } //for (auto manager : managers) { // for (auto atom : manager->with_ghosts()) { From dbb2a91e6eff17faf35ae40e45a45de693cecc6f Mon Sep 17 00:00:00 2001 From: alexgo Date: Thu, 12 Aug 2021 18:26:15 +0200 Subject: [PATCH 07/29] debug cout; make neighbourlist public for easily debugable purposes --- CMakeLists.txt | 4 +-- src/rascal/math/spherical_harmonics.cc | 6 ++-- .../calculator_spherical_expansion.hh | 34 ++++++++++++++++++- .../structure_managers/adaptor_strict.hh | 2 +- 4 files changed, 39 insertions(+), 7 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index c661647ea..a81895d82 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -93,8 +93,8 @@ if ("${CMAKE_CXX_COMPILER_ID}" STREQUAL "GNU" OR # Add -march=${TYPE_ARCHITECTURE} (-march=native by default) to the release # build flags - set(CMAKE_C_FLAGS_RELEASE "${CMAKE_C_FLAGS_RELEASE} -march=${TYPE_ARCHITECTURE}") - set(CMAKE_CXX_FLAGS_RELEASE "${CMAKE_CXX_FLAGS_RELEASE} -march=${TYPE_ARCHITECTURE}") + #set(CMAKE_C_FLAGS_RELEASE "${CMAKE_C_FLAGS_RELEASE} -march=${TYPE_ARCHITECTURE}") + #set(CMAKE_CXX_FLAGS_RELEASE "${CMAKE_CXX_FLAGS_RELEASE} -march=${TYPE_ARCHITECTURE}") set(CMAKE_C_FLAGS_RELWITHDEBINFO "${CMAKE_C_FLAGS_RELWITHDEBINFO} -march=${TYPE_ARCHITECTURE}") set(CMAKE_CXX_FLAGS_RELWITHDEBINFO "${CMAKE_CXX_FLAGS_RELWITHDEBINFO} -march=${TYPE_ARCHITECTURE}") diff --git a/src/rascal/math/spherical_harmonics.cc b/src/rascal/math/spherical_harmonics.cc index e4a2174e3..ce7008f99 100644 --- a/src/rascal/math/spherical_harmonics.cc +++ b/src/rascal/math/spherical_harmonics.cc @@ -140,9 +140,9 @@ void SphericalHarmonics::calc( direction[2] * direction[2]) - 1.0) > math::DBL_FTOL) { // TODO(alex) this happens a lot during in lammps, need to figure out why - //std::cerr << "Warning: SphericalHarmonics::calc()"; - //std::cerr << ": Direction vector unnormalized, normalizing it now"; - //std::cerr << std::endl; + std::cerr << "Warning: SphericalHarmonics::calc()"; + std::cerr << ": Direction vector unnormalized, normalizing it now"; + std::cerr << std::endl; direction_normed = direction / direction.norm(); } else { direction_normed = direction; diff --git a/src/rascal/representations/calculator_spherical_expansion.hh b/src/rascal/representations/calculator_spherical_expansion.hh index 4bf781938..1dc461d96 100644 --- a/src/rascal/representations/calculator_spherical_expansion.hh +++ b/src/rascal/representations/calculator_spherical_expansion.hh @@ -2231,9 +2231,24 @@ namespace rascal { // coeff C^{ij}_{nlm} auto c_ij_nlm = math::Matrix_t(n_row, n_col); + // TODO(alex) only for debug can be removed later + //auto it2 = manager->begin(); + //++it2; + //auto center2 = *it2; + //auto & coefficients_center2 = expansions_coefficients[center2]; + //Key_t center2_type{center2.get_atom_type()}; + //std::cout << "check coefficients_center " << coefficients_center2[center2_type].transpose() << std::endl; + //for (auto center : manager) { + // auto & coefficients_center = expansions_coefficients[center]; + // Key_t center_type{center.get_atom_type()}; + // std::cout << "coefficients_center " << coefficients_center[center_type].transpose() << std::endl; + //} + for (auto center : manager) { // c^{i} auto & coefficients_center = expansions_coefficients[center]; + //std::cout << "center center tag " << center.get_atom_tag() << std::endl; + //std::cout << "center cluster index " << center.get_cluster_index() << std::endl; // \grad_i c^{i} auto & coefficients_center_gradient = expansions_coefficients_gradient[center.get_atom_ii()]; @@ -2241,11 +2256,14 @@ namespace rascal { Key_t center_type{center.get_atom_type()}; // Start the accumulation with the central atom contribution + //std::cout << "before central update coefficients_center" << coefficients_center[center_type].transpose() << std::endl; + //std::cout << "check coefficients_center " << coefficients_center2[center2_type].transpose() << std::endl; coefficients_center[center_type].col(0) += radial_integral->template compute_center_contribution( center, center.get_atom_type()) / sqrt(4.0 * PI); - + //std::cout << "after central update coefficients_center" << coefficients_center[center_type].transpose() << std::endl; + //std::cout << "check coefficients_center " << coefficients_center2[center2_type].transpose() << std::endl; for (auto neigh : center.pairs()) { auto atom_j = neigh.get_atom_j(); const int atom_j_tag = atom_j.get_atom_tag(); @@ -2265,6 +2283,7 @@ namespace rascal { auto && neighbour_contribution = radial_integral->template compute_neighbour_contribution( dist, neigh, neigh.get_atom_type()); + //std::cout << "neighbour_contribution" << neighbour_contribution.transpose() << std::endl; double f_c{cutoff_function->f_c(dist)}; auto coefficients_center_by_type{coefficients_center[neigh_type]}; @@ -2279,7 +2298,11 @@ namespace rascal { l_block_idx += l_block_size; } c_ij_nlm *= f_c; + //std::cout << "before update coefficients_center" << coefficients_center[center_type].transpose() << std::endl; + //std::cout << "check coefficients_center " << coefficients_center2[center2_type].transpose() << std::endl; coefficients_center_by_type += c_ij_nlm; + //std::cout << "after update coefficients_center" << coefficients_center[center_type].transpose() << std::endl; + //std::cout << "check coefficients_center " << coefficients_center2[center2_type].transpose() << std::endl; // half list branch for c^{ji} terms using // c^{ij}_{nlm} = (-1)^l c^{ji}_{nlm}. @@ -2301,6 +2324,8 @@ namespace rascal { } } } + //std::cout << "point0 " << coefficients_center[center_type].transpose() << std::endl; + //std::cout << "check coefficients_center " << coefficients_center2[center2_type].transpose() << std::endl; // compute the gradients of the coefficients with respect to // atoms positions @@ -2403,14 +2428,21 @@ namespace rascal { } // if (is_center_atom) } // if (IsHalfNL) } // if (compute_gradients) + //std::cout << "point1 " << coefficients_center[center_type].transpose() << std::endl; + //std::cout << "check coefficients_center " << coefficients_center2[center2_type].transpose() << std::endl; } // for (neigh : center) // Normalize and orthogonalize the radial coefficients + //std::cout << "before finalization coefficients_center" << coefficients_center[center_type].transpose() << std::endl; + //std::cout << "check coefficients_center " << coefficients_center2[center2_type].transpose() << std::endl; radial_integral->finalize_coefficients(coefficients_center); if (compute_gradients) { radial_integral->template finalize_coefficients_der( expansions_coefficients_gradient, center); } + //std::cout << "final coefficients_center" << coefficients_center[center_type].transpose() << std::endl; + //std::cout << "check coefficients_center " << coefficients_center2[center2_type].transpose() << std::endl; + //std::cout << "\n" << std::endl; } // for (center : manager) } // compute() diff --git a/src/rascal/structure_managers/adaptor_strict.hh b/src/rascal/structure_managers/adaptor_strict.hh index d3364bea2..379caed9d 100644 --- a/src/rascal/structure_managers/adaptor_strict.hh +++ b/src/rascal/structure_managers/adaptor_strict.hh @@ -254,7 +254,7 @@ namespace rascal { return this->atom_tag_list[1]; } - protected: + public: /** * main function during construction of a neighbourlist. * @param atom_tag the atom to add to the list From 76f3f79b974b0961a86f90f212aa352e01d2be73 Mon Sep 17 00:00:00 2001 From: alexgo Date: Sat, 14 Aug 2021 13:17:21 +0200 Subject: [PATCH 08/29] remove debug couts; switch lammps to full neighbourlist --- .../structure_managers/structure_manager_lammps.cc | 13 ++++++------- .../structure_managers/structure_manager_lammps.hh | 2 +- 2 files changed, 7 insertions(+), 8 deletions(-) diff --git a/src/rascal/structure_managers/structure_manager_lammps.cc b/src/rascal/structure_managers/structure_manager_lammps.cc index cb419ca57..0ae4ea0ca 100644 --- a/src/rascal/structure_managers/structure_manager_lammps.cc +++ b/src/rascal/structure_managers/structure_manager_lammps.cc @@ -49,21 +49,21 @@ namespace rascal { this->type = type; this->eatom = eatom; this->vatom = vatom; - std::cout << "atom_types.size() " << atom_types.size() << std::endl; + //std::cout << "atom_types.size() " << atom_types.size() << std::endl; this->atom_types = atom_types; this->offsets.reserve(inum); this->offsets.resize(1); - std::cout << "atom_index_from_atom_tag_list() " << std::endl; + //std::cout << "atom_index_from_atom_tag_list() " << std::endl; this->atom_index_from_atom_tag_list.clear(); // #BUG8486@(all) it should be this->inum - std::cout << "offsets " << std::endl; + //std::cout << "offsets " << std::endl; for (int i{0}; i < this->inum; ++i) { this->offsets.emplace_back(this->offsets[i] + this->numneigh[i]); } this->nb_pairs = std::accumulate(numneigh, numneigh + this->inum, 0); - std::cout << "nb pairs " << this->nb_pairs << std::endl; + //std::cout << "nb pairs " << this->nb_pairs << std::endl; - std::cout << "cluster indices" << std::endl; + //std::cout << "cluster indices" << std::endl; auto & atom_cluster_indices{std::get<0>(this->cluster_indices_container)}; auto & pair_cluster_indices{std::get<1>(this->cluster_indices_container)}; @@ -76,7 +76,7 @@ namespace rascal { // TODO(alex) here we assume that ilist does count ascending without gaps - std::cout << "make atom" << std::endl; + // I think this is generally true, but it would be good to double check this this->atom_tag_list.resize(this->tot_num); this->atom_index_from_atom_tag_list.resize(this->tot_num); for (int i{0}; i < this->tot_num; ++i) { @@ -84,7 +84,6 @@ namespace rascal { this->atom_index_from_atom_tag_list[i] = atom_ghost_tag[i]-1; // atom tags in lammps start with 1 } - std::cout << "fill " << std::endl; atom_cluster_indices.fill_sequence(); pair_cluster_indices.fill_sequence(); } diff --git a/src/rascal/structure_managers/structure_manager_lammps.hh b/src/rascal/structure_managers/structure_manager_lammps.hh index 816f4b46a..7b6fec874 100644 --- a/src/rascal/structure_managers/structure_manager_lammps.hh +++ b/src/rascal/structure_managers/structure_manager_lammps.hh @@ -54,7 +54,7 @@ namespace rascal { constexpr static int StackLevel{0}; using LayerByOrder = std::index_sequence<0, 0>; constexpr static AdaptorTraits::NeighbourListType NeighbourListType{ - AdaptorTraits::NeighbourListType::half}; + AdaptorTraits::NeighbourListType::full}; using PreviousManager_t = StructureManagerLammps; }; From 993a82f91463a0c7a50e35466b58d1ce60445d35 Mon Sep 17 00:00:00 2001 From: alexgo Date: Fri, 13 Aug 2021 17:14:39 +0200 Subject: [PATCH 09/29] changed rascal model format to more consistently contain cpp format of models --- bindings/rascal/models/kernels.py | 22 +++++------ .../representations/spherical_covariants.py | 5 ++- .../representations/spherical_expansion.py | 5 ++- .../representations/spherical_invariants.py | 8 ++-- examples/cpp/krr_model.cc | 39 +++++++++++++++---- 5 files changed, 54 insertions(+), 25 deletions(-) diff --git a/bindings/rascal/models/kernels.py b/bindings/rascal/models/kernels.py index d61a77974..dd1f19425 100644 --- a/bindings/rascal/models/kernels.py +++ b/bindings/rascal/models/kernels.py @@ -105,21 +105,21 @@ def _get_init_params(self): init_params.update(**self._kwargs) return init_params - def _set_data(self, data): - super()._set_data(data) - - def _get_data(self): - return super()._get_data() - - # I think not needed #def _set_data(self, data): # super()._set_data(data) - # self._kernel = self._kernel.from_dict(data["kernel"]) #def _get_data(self): - # data = super()._get_data() - # data.update(kernel=self._kernel.to_dict()) - # return data + # return super()._get_data() + + # I think not needed + def _set_data(self, data): + super()._set_data(data) + self._kernel = self._kernel.from_dict(data["cpp_kernel"]) + + def _get_data(self): + data = super()._get_data() + data.update(cpp_kernel=self._kernel.to_dict()) + return data def __call__(self, X, Y=None, grad=(False, False), compute_neg_stress=False): """ diff --git a/bindings/rascal/representations/spherical_covariants.py b/bindings/rascal/representations/spherical_covariants.py index 06ad68b07..911e20502 100644 --- a/bindings/rascal/representations/spherical_covariants.py +++ b/bindings/rascal/representations/spherical_covariants.py @@ -378,6 +378,9 @@ def _get_init_params(self): def _set_data(self, data): super()._set_data(data) + self._representation = self._representation.from_dict(data["cpp_representation"]) def _get_data(self): - return super()._get_data() + data = super()._get_data() + data.update(cpp_representation=self._representation.to_dict()) + return data diff --git a/bindings/rascal/representations/spherical_expansion.py b/bindings/rascal/representations/spherical_expansion.py index a4f47e5f2..40c84e797 100644 --- a/bindings/rascal/representations/spherical_expansion.py +++ b/bindings/rascal/representations/spherical_expansion.py @@ -329,6 +329,9 @@ def _get_init_params(self): def _set_data(self, data): super()._set_data(data) + self._representation = self._representation.from_dict(data["cpp_representation"]) def _get_data(self): - return super()._get_data() + data = super()._get_data() + data.update(cpp_representation=self._representation.to_dict()) + return data diff --git a/bindings/rascal/representations/spherical_invariants.py b/bindings/rascal/representations/spherical_invariants.py index ee25d73ce..e7bfeb447 100644 --- a/bindings/rascal/representations/spherical_invariants.py +++ b/bindings/rascal/representations/spherical_invariants.py @@ -480,13 +480,13 @@ def _get_init_params(self): #def _get_data(self): # return super()._get_data() - + + # a cpp readable dict/json is dumped into "data" of the representation dict/json def _set_data(self, data): super()._set_data(data) - self._representation = self._representation.from_dict(data["representation"]) + self._representation = self._representation.from_dict(data["cpp_representation"]) def _get_data(self): data = super()._get_data() - data.update(representation=self._representation.to_dict()) + data.update(cpp_representation=self._representation.to_dict()) return data - diff --git a/examples/cpp/krr_model.cc b/examples/cpp/krr_model.cc index d9254bf5e..a29f16613 100644 --- a/examples/cpp/krr_model.cc +++ b/examples/cpp/krr_model.cc @@ -81,24 +81,47 @@ int main(int argc, char * argv[]) { from_json(sparse_input, sparse_points); // calculator - json X_train_init_params = X_train.at("init_params").template get(); - json representation = X_train_init_params.at("representation").template get(); - json representation_init_params = representation.at("init_params").template get(); - Calculator_t calculator{representation_init_params}; - + //json X_train_init_params = X_train.at("init_params").template get(); + //json representation = X_train_init_params.at("representation").template get(); + ////json representation_init_params = representation.at("init_params").template get(); + //json representation_data = representation.at("data").template get(); + //json representation_init_params = representation_data.at("representation").template get(); + //representation_init_params.at("compute_gradients") = true; + //Calculator_t calculator{representation_init_params}; // kernel json kernel_params = init_params.at("kernel").template get(); + json kernel_data = kernel_params.at("data").template get(); + json kernel_cpp_params = kernel_data.at("cpp_kernel").template get(); + SparseKernel kernel{kernel_cpp_params}; + json kernel_init_params = kernel_params.at("init_params").template get(); - SparseKernel kernel{kernel_init_params}; + json kernel_representation = kernel_init_params.at("representation").template get(); + json kernel_representation_data = kernel_representation .at("data").template get(); + json representation_cpp_params = kernel_representation_data.at("cpp_representation").template get(); + Calculator_t calculator{representation_cpp_params}; // weights - std::vector weights_vec = init_params.at("weights").template get().at(1).template get>(); + //std::vector> weights_vec = init_params.at("weights").template get().at(1).template get>>(); + std::vector> weights_vec = init_params.at("weights").template get().at(1).template get>>(); if (sparse_points.size() != weights_vec.size()) { std::cerr << "weight size and sparse_points size disagree "; std::cerr << std::endl; return -1; } - math::Vector_t weights = Eigen::Map(weights_vec.data(), static_cast(weights_vec.size())); + if (1 != weights_vec.at(0).size()) { + std::cerr << "The shape of the weights is (" << weights_vec.size() << ", " << weights_vec.at(0).size() << "), " + << " but C++ interface does not support multitarget learning. The second dimension must be one." + << "In file " << __LINE__ << ", " << __FILE__; + } + + math::Vector_t weights(weights_vec.size()); + //= Eigen::Map(weights_vec.data(), static_cast(weights_vec.size())); + for (unsigned int i=0; i < weights_vec.size(); i++) { + weights(i) = weights_vec[i][0]; + } + //auto weights{Eigen::Map(weights_vec.data(), static_cast(weights_vec.size()), 1)}; + //math::Matrix_t weights = Eigen::Map(weights_vec.data(), static_cast(weights_vec.size()), 1); + //math::Vector_t weights = Eigen::Map(weights_vec.data(), static_cast(weights_vec.size())); // manager //// cutoff From 5402dcef33cfdd310548d4aa4c96b06fc6514357 Mon Sep 17 00:00:00 2001 From: alexgo Date: Sat, 14 Aug 2021 15:26:47 +0200 Subject: [PATCH 10/29] add debug couts --- .../adaptor_center_contribution.hh | 2 ++ src/rascal/structure_managers/adaptor_strict.hh | 7 +++++++ .../structure_managers/structure_manager_lammps.cc | 13 +++++-------- .../structure_managers/structure_manager_lammps.hh | 10 +++++++++- 4 files changed, 23 insertions(+), 9 deletions(-) diff --git a/src/rascal/structure_managers/adaptor_center_contribution.hh b/src/rascal/structure_managers/adaptor_center_contribution.hh index efcef8476..26185e1ba 100644 --- a/src/rascal/structure_managers/adaptor_center_contribution.hh +++ b/src/rascal/structure_managers/adaptor_center_contribution.hh @@ -267,6 +267,7 @@ namespace rascal { */ template void add_atom(int atom_tag) { + std::cout << "AdaptorCenterContribution: add atom_tag " << atom_tag << std::endl; static_assert(Order <= traits::MaxOrder, "you can only add neighbours to the n-th degree defined by " "MaxOrder of the underlying manager"); @@ -288,6 +289,7 @@ namespace rascal { template void add_atom(const ClusterRefKey & cluster) { + std::cout << "AdaptorCenterContribution: add pair (" << cluster.front() << ", " << cluster.back() << ")" << std::endl; this->template add_atom(cluster.back()); } diff --git a/src/rascal/structure_managers/adaptor_strict.hh b/src/rascal/structure_managers/adaptor_strict.hh index 379caed9d..4206072a1 100644 --- a/src/rascal/structure_managers/adaptor_strict.hh +++ b/src/rascal/structure_managers/adaptor_strict.hh @@ -263,6 +263,7 @@ namespace rascal { */ template void add_atom(int atom_tag) { + std::cout << "AdaptorStrict: add atom_tag " << atom_tag << std::endl; static_assert(Order <= traits::MaxOrder, "you can only add neighbours to the n-th degree defined by " "MaxOrder of the underlying manager"); @@ -284,6 +285,7 @@ namespace rascal { template void add_atom(const ClusterRefKey & cluster) { + std::cout << "AdaptorStrict: add pair (" << cluster.front() << ", " << cluster.back() << ")" << std::endl; this->template add_atom(cluster.back()); } @@ -403,6 +405,7 @@ namespace rascal { double rc2{this->cutoff * this->cutoff}; + std::cout << "AdaptorStrict: rc2 " << rc2 << std::endl; for (auto && atom : this->manager) { this->add_atom(atom); /** @@ -416,7 +419,11 @@ namespace rascal { for (auto pair : atom.pairs_with_self_pair()) { auto vec_ij{pair.get_position() - atom.get_position()}; double distance2{(vec_ij).squaredNorm()}; + std::cout << "AdaptorStrict: pair (" << pair.front() << ", " << pair.back() << "), " + << "distance2 " << distance2 + << std::endl; if (distance2 <= rc2) { + std::cout << "AdaptorStrict: will add pair (" << pair.front() << ", " << pair.back() << "), "; this->add_atom(pair); double distance{std::sqrt(distance2)}; if (distance2 > 0.) { diff --git a/src/rascal/structure_managers/structure_manager_lammps.cc b/src/rascal/structure_managers/structure_manager_lammps.cc index 0ae4ea0ca..8906b2436 100644 --- a/src/rascal/structure_managers/structure_manager_lammps.cc +++ b/src/rascal/structure_managers/structure_manager_lammps.cc @@ -55,7 +55,6 @@ namespace rascal { this->offsets.resize(1); //std::cout << "atom_index_from_atom_tag_list() " << std::endl; this->atom_index_from_atom_tag_list.clear(); - // #BUG8486@(all) it should be this->inum //std::cout << "offsets " << std::endl; for (int i{0}; i < this->inum; ++i) { this->offsets.emplace_back(this->offsets[i] + this->numneigh[i]); @@ -67,13 +66,6 @@ namespace rascal { auto & atom_cluster_indices{std::get<0>(this->cluster_indices_container)}; auto & pair_cluster_indices{std::get<1>(this->cluster_indices_container)}; - // #BUG8486@(all) is the solution used in make_atom_index_from_atom_tag_list - // good enough, does ilist have huge gaps? - // e.g. ilist = [1,5000], then the atom_index_from_atom_tag_list list will - // have 5000 elements. - // Also the dummy 0 values which will could undefined behaviour instead - // necessary an error - // TODO(alex) here we assume that ilist does count ascending without gaps // I think this is generally true, but it would be good to double check this @@ -86,6 +78,11 @@ namespace rascal { atom_cluster_indices.fill_sequence(); pair_cluster_indices.fill_sequence(); + std::cout << "StructureManagerLammps offsets: "; + for (unsigned int p=0; p < offsets.size(); p++) { + std::cout << offsets[p] << ", "; + } + std::cout << std::endl; } /* ---------------------------------------------------------------------- */ diff --git a/src/rascal/structure_managers/structure_manager_lammps.hh b/src/rascal/structure_managers/structure_manager_lammps.hh index 7b6fec874..ec827f9eb 100644 --- a/src/rascal/structure_managers/structure_manager_lammps.hh +++ b/src/rascal/structure_managers/structure_manager_lammps.hh @@ -274,9 +274,17 @@ namespace rascal { std::vector atom_tag_list{}; //! stores i-atom and ghost atom tags std::vector offsets{}; //! offset per atom to access neighbour list - // works as in adatpor neighbour list + // works as in adaptor neighbour list std::vector atom_index_from_atom_tag_list{}; + //! Stores the number of neighbours for every atom + //?? std::vector nb_neigh{}; + + //! Stores additional atom tags of current Order (only ghost atoms) + //std::vector ghost_atom_tag_list{}; + //! Stores neighbour's atom tag in a list in sequence of atoms + //std::vector neighbours_atom_tag{}; + private: }; From 9f230d8988a9dd49a53f804c098f7ffc35d38196 Mon Sep 17 00:00:00 2001 From: alexgo Date: Sat, 14 Aug 2021 13:16:33 +0200 Subject: [PATCH 11/29] add h2 model and data; and half neighbourlist code --- examples/cpp/krr_model.cc | 148 +- examples/h2_model.json | 65957 ++++++++++++++++++++++++++++++++ reference_data/inputs/h2.json | 45 + 3 files changed, 66082 insertions(+), 68 deletions(-) create mode 100644 examples/h2_model.json create mode 100644 reference_data/inputs/h2.json diff --git a/examples/cpp/krr_model.cc b/examples/cpp/krr_model.cc index a29f16613..5a2a01b9f 100644 --- a/examples/cpp/krr_model.cc +++ b/examples/cpp/krr_model.cc @@ -31,6 +31,7 @@ #include "rascal/models/sparse_kernel_predict.hh" #include "rascal/structure_managers/adaptor_center_contribution.hh" #include "rascal/structure_managers/adaptor_neighbour_list.hh" +#include "rascal/structure_managers/adaptor_half_neighbour_list.hh" #include "rascal/structure_managers/adaptor_strict.hh" #include "rascal/structure_managers/atomic_structure.hh" #include "rascal/structure_managers/make_structure_manager.hh" @@ -50,9 +51,16 @@ using namespace rascal; // NOLINT using Calculator_t = CalculatorSphericalInvariants; +// full neighbor list using ManagerCollection_t = ManagerCollection; using Manager_t = AdaptorStrict< AdaptorCenterContribution>>; + +// half neighbor list +//using ManagerCollection_t = ManagerCollection; +//using Manager_t = AdaptorStrict>>>; + using Prop_t = typename CalculatorSphericalInvariants::Property_t; using PropGrad_t = typename CalculatorSphericalInvariants::PropertyGradient_t; @@ -94,10 +102,11 @@ int main(int argc, char * argv[]) { json kernel_cpp_params = kernel_data.at("cpp_kernel").template get(); SparseKernel kernel{kernel_cpp_params}; + json representation_cpp_params; json kernel_init_params = kernel_params.at("init_params").template get(); json kernel_representation = kernel_init_params.at("representation").template get(); json kernel_representation_data = kernel_representation .at("data").template get(); - json representation_cpp_params = kernel_representation_data.at("cpp_representation").template get(); + representation_cpp_params = kernel_representation_data.at("cpp_representation").template get(); Calculator_t calculator{representation_cpp_params}; // weights @@ -115,7 +124,6 @@ int main(int argc, char * argv[]) { } math::Vector_t weights(weights_vec.size()); - //= Eigen::Map(weights_vec.data(), static_cast(weights_vec.size())); for (unsigned int i=0; i < weights_vec.size(); i++) { weights(i) = weights_vec[i][0]; } @@ -125,13 +133,17 @@ int main(int argc, char * argv[]) { // manager //// cutoff - double cutoff = representation_init_params.at("cutoff_function").template get().at("cutoff").template get().at("value").template get(); + double cutoff = representation_cpp_params.at("cutoff_function").template get().at("cutoff").template get().at("value").template get(); //// json adaptors_input = { { {"initialization_arguments", {{"cutoff", cutoff}}}, {"name", "neighbourlist"} }, + //{ + // {"initialization_arguments", {}}, + // {"name", "halflist"} + //}, { {"initialization_arguments", {}}, {"name", "centercontribution"} @@ -154,72 +166,72 @@ int main(int argc, char * argv[]) { // compute repr calculator.compute(managers); - //for (auto manager : managers) { - // std::cout << "manager->offsets "; - // std::cout << std::endl; - // for (int k=0; k < manager->offsets.size(); k++) { - // for (auto p=0; p < manager->offsets[k].size(); p++) { - // std::cout << manager->offsets[k][p] << ", "; - // } - // std::cout << std::endl; - // } - // std::cout << std::endl; - - // std::cout << "manager->nb_neigh "; - // std::cout << std::endl; - // for (int k=0; k < manager->nb_neigh.size(); k++) { - // for (auto p=0; p < manager->nb_neigh[k].size(); p++) { - // std::cout << manager->nb_neigh[k][p] << ", "; - // } - // std::cout << std::endl; - // } - // std::cout << std::endl; - - // std::cout << "manager->atom_tag_list "; - // std::cout << std::endl; - // for (int k=0; k < manager->atom_tag_list.size(); k++) { - // for (auto p=0; p < manager->atom_tag_list[k].size(); p++) { - // std::cout << manager->atom_tag_list[k][p] << ", "; - // } - // std::cout << std::endl; - // } - // std::cout << std::endl; - // - // std::cout << "manager->neighbours_cluster_index "; - // std::cout << std::endl; - // for (int k=0; k < manager->neighbours_cluster_index.size(); k++) { - // std::cout << manager->neighbours_cluster_index[k] << ", "; - // } - // std::cout << std::endl; + for (auto manager : managers) { + std::cout << "manager->offsets\n"; + for (unsigned int k=0; k < manager->offsets.size(); k++) { + for (unsigned int p=0; p < manager->offsets[k].size(); p++) { + std::cout << manager->offsets[k][p] << ", "; + } + std::cout << "\n"; + } + std::cout << std::endl; - // for (auto atom : manager->with_ghosts()) { - // std::cout << " center " << atom.get_atom_tag() << std::endl; - // for (auto pair : atom.pairs_with_self_pair()) { - // std::cout << "pair (" << atom.get_atom_tag() << ", " - // << pair.get_atom_tag() << ") global index " - // << pair.get_global_index() << std::endl; - // } - // } - // std::cout << std::endl; - // for (auto atom : manager) { - // std::cout << " center " << atom.get_atom_tag() << std::endl; - // for (auto pair : atom.pairs()) { - // std::cout << "pair (" << atom.get_atom_tag() << ", " - // << pair.get_atom_tag() << ") global index " - // << pair.get_global_index() << std::endl; - // } - // } - // std::cout << std::endl; - // for (auto atom : manager) { - // for (auto pair : atom.pairs()) { - // std::cout << "pair dist " << manager->get_distance(pair) - // << std::endl; - // std::cout << "direction vector " << manager->get_direction_vector(pair).transpose() - // << std::endl; - // } - // } - // std::cout << std::endl; - //} + std::cout << "manager->nb_neigh\n"; + for (unsigned int k=0; k < manager->nb_neigh.size(); k++) { + for (unsigned int p=0; p < manager->nb_neigh[k].size(); p++) { + std::cout << manager->nb_neigh[k][p] << ", "; + } + std::cout << "\n"; + } + std::cout << std::endl; + + std::cout << "manager->atom_tag_list\n"; + for (unsigned int k=0; k < manager->atom_tag_list.size(); k++) { + for (unsigned int p=0; p < manager->atom_tag_list[k].size(); p++) { + std::cout << manager->atom_tag_list[k][p] << ", "; + } + std::cout << "\n"; + } + std::cout << std::endl; + + std::cout << "manager->neighbours_cluster_index\n"; + for (unsigned int k=0; k < manager->neighbours_cluster_index.size(); k++) { + std::cout << manager->neighbours_cluster_index[k] << ", "; + } + std::cout << std::endl; + + std::cout << "neighbor list without ghosts\n"; + for (auto atom : manager) { + std::cout << "center atom tag " << atom.get_atom_tag() << ", " + << "cluster index " << atom.get_cluster_index() + << std::endl; + for (auto pair : atom.pairs()) { + std::cout << " pair (" << atom.get_atom_tag() << ", " + << pair.get_atom_tag() << "): " + << "global index " << pair.get_global_index() << ", " + << "pair dist " << manager->get_distance(pair) << ", " + << "direction vector " << manager->get_direction_vector(pair).transpose() + << std::endl; + } + } + std::cout << std::endl; + + std::cout << "neighbor list with ghost\n"; + for (auto atom : manager->with_ghosts()) { + std::cout << "center atom tag " << atom.get_atom_tag() << ", " + << "cluster index " << atom.get_cluster_index() + << std::endl; + for (auto pair : atom.pairs_with_self_pair()) { + std::cout << " pair (" << atom.get_atom_tag() << ", " + << pair.get_atom_tag() << "): " + << "global index " << pair.get_global_index() << ", " + << "pair dist " << manager->get_distance(pair) << ", " + << "direction vector " << manager->get_direction_vector(pair).transpose() + << std::endl; + } + } + std::cout << std::endl; + } //for (auto manager : managers) { // auto && 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[ + [ + 0.1, + 0.0, + 0.0 + ], + [ + 1.1, + 0.0, + 0.0 + ] + ], + "cell": [ + [ + 2.5, + 0.0, + 0.0 + ], + [ + 0.0, + 2.5, + 0.0 + ], + [ + 0.0, + 0.0, + 2.5 + ] + ], + "pbc": [ + false, + false, + false + ], + "__ase_objtype__": "atoms" + }, + "ids": [0], + "nextid": 1 +} From 1a579d2692de3fa9858a5baa28baa376b9de25da Mon Sep 17 00:00:00 2001 From: alexgo Date: Sat, 14 Aug 2021 15:44:16 +0200 Subject: [PATCH 12/29] start fix for ghost atom positions --- .../structure_managers/adaptor_strict.hh | 8 +++++--- .../structure_manager_lammps.hh | 20 ++++++++++++++++++- 2 files changed, 24 insertions(+), 4 deletions(-) diff --git a/src/rascal/structure_managers/adaptor_strict.hh b/src/rascal/structure_managers/adaptor_strict.hh index 4206072a1..f60f8ce4e 100644 --- a/src/rascal/structure_managers/adaptor_strict.hh +++ b/src/rascal/structure_managers/adaptor_strict.hh @@ -417,11 +417,13 @@ namespace rascal { indices(AtomLayer) = indices(AtomLayer - 1); atom_cluster_indices.push_back(indices); for (auto pair : atom.pairs_with_self_pair()) { + std::cout << "AdaptorStrict: pair (" << pair.front() << ", " << pair.back() << "):" + << std::endl; auto vec_ij{pair.get_position() - atom.get_position()}; double distance2{(vec_ij).squaredNorm()}; - std::cout << "AdaptorStrict: pair (" << pair.front() << ", " << pair.back() << "), " - << "distance2 " << distance2 - << std::endl; + std::cout << "AdaptorStrict: atom.get_position() " << atom.get_position().transpose() << std::endl; + std::cout << "AdaptorStrict: pair.get_position() " << pair.get_position().transpose() << std::endl; + std::cout << "distance2 " << distance2 << std::endl; if (distance2 <= rc2) { std::cout << "AdaptorStrict: will add pair (" << pair.front() << ", " << pair.back() << "), "; this->add_atom(pair); diff --git a/src/rascal/structure_managers/structure_manager_lammps.hh b/src/rascal/structure_managers/structure_manager_lammps.hh index ec827f9eb..49fb7f4e7 100644 --- a/src/rascal/structure_managers/structure_manager_lammps.hh +++ b/src/rascal/structure_managers/structure_manager_lammps.hh @@ -130,10 +130,28 @@ namespace rascal { //! return position vector of an atom given the atom tag Vector_ref get_position(int atom_tag) { - auto * xval{this->x[this->get_atom_index(atom_tag)]}; + // if not ghost atom else + if (atom_tag < this->inum) { + auto * xval{this->x[this->get_atom_index(atom_tag)]}; + return Vector_ref(xval); + } else { + return this->get_ghost_position(atom_tag - this->inum); + } + } + // TODO(alex) finish ghost atoms positions + Vector_ref get_ghost_position(const size_t ghost_atom_index) { + auto * xval{this->x[this->get_atom_index(ghost_atom_index)]}; return Vector_ref(xval); + //auto p = this->get_ghost_positions(); + //auto * xval{p.col(ghost_atom_index).data()}; + //return Vector_ref(xval); } + //Positions_ref get_ghost_positions() { + // return Positions_ref(this->ghost_positions.data(), traits::Dim, + // this->ghost_positions.size() / traits::Dim); + //} + //! return position vector of an atom given the atom tag Vector_ref get_position(const AtomRef_t & atom) { return this->get_position(this->get_atom_index(atom.get_index())); From c9d74c930155198fc95e3ef712522e2a75b9cdd4 Mon Sep 17 00:00:00 2001 From: alexgo Date: Sun, 15 Aug 2021 13:02:08 +0200 Subject: [PATCH 13/29] fix positions of ghost atoms --- .../adaptor_center_contribution.hh | 4 +-- .../structure_managers/adaptor_strict.hh | 18 +++++----- .../structure_manager_lammps.cc | 36 +++++++++++++------ .../structure_manager_lammps.hh | 20 +---------- 4 files changed, 38 insertions(+), 40 deletions(-) diff --git a/src/rascal/structure_managers/adaptor_center_contribution.hh b/src/rascal/structure_managers/adaptor_center_contribution.hh index 26185e1ba..0deb60e11 100644 --- a/src/rascal/structure_managers/adaptor_center_contribution.hh +++ b/src/rascal/structure_managers/adaptor_center_contribution.hh @@ -267,7 +267,7 @@ namespace rascal { */ template void add_atom(int atom_tag) { - std::cout << "AdaptorCenterContribution: add atom_tag " << atom_tag << std::endl; + //std::cout << "AdaptorCenterContribution: add atom_tag " << atom_tag << std::endl; static_assert(Order <= traits::MaxOrder, "you can only add neighbours to the n-th degree defined by " "MaxOrder of the underlying manager"); @@ -289,7 +289,7 @@ namespace rascal { template void add_atom(const ClusterRefKey & cluster) { - std::cout << "AdaptorCenterContribution: add pair (" << cluster.front() << ", " << cluster.back() << ")" << std::endl; + //std::cout << "AdaptorCenterContribution: add pair (" << cluster.front() << ", " << cluster.back() << ")" << std::endl; this->template add_atom(cluster.back()); } diff --git a/src/rascal/structure_managers/adaptor_strict.hh b/src/rascal/structure_managers/adaptor_strict.hh index f60f8ce4e..09e548291 100644 --- a/src/rascal/structure_managers/adaptor_strict.hh +++ b/src/rascal/structure_managers/adaptor_strict.hh @@ -263,7 +263,7 @@ namespace rascal { */ template void add_atom(int atom_tag) { - std::cout << "AdaptorStrict: add atom_tag " << atom_tag << std::endl; + //std::cout << "AdaptorStrict: add atom_tag " << atom_tag << std::endl; static_assert(Order <= traits::MaxOrder, "you can only add neighbours to the n-th degree defined by " "MaxOrder of the underlying manager"); @@ -285,7 +285,7 @@ namespace rascal { template void add_atom(const ClusterRefKey & cluster) { - std::cout << "AdaptorStrict: add pair (" << cluster.front() << ", " << cluster.back() << ")" << std::endl; + //std::cout << "AdaptorStrict: add pair (" << cluster.front() << ", " << cluster.back() << ")" << std::endl; this->template add_atom(cluster.back()); } @@ -405,7 +405,7 @@ namespace rascal { double rc2{this->cutoff * this->cutoff}; - std::cout << "AdaptorStrict: rc2 " << rc2 << std::endl; + //std::cout << "AdaptorStrict: rc2 " << rc2 << std::endl; for (auto && atom : this->manager) { this->add_atom(atom); /** @@ -417,15 +417,15 @@ namespace rascal { indices(AtomLayer) = indices(AtomLayer - 1); atom_cluster_indices.push_back(indices); for (auto pair : atom.pairs_with_self_pair()) { - std::cout << "AdaptorStrict: pair (" << pair.front() << ", " << pair.back() << "):" - << std::endl; + //std::cout << "AdaptorStrict: pair (" << pair.front() << ", " << pair.back() << "):" + // << std::endl; auto vec_ij{pair.get_position() - atom.get_position()}; double distance2{(vec_ij).squaredNorm()}; - std::cout << "AdaptorStrict: atom.get_position() " << atom.get_position().transpose() << std::endl; - std::cout << "AdaptorStrict: pair.get_position() " << pair.get_position().transpose() << std::endl; - std::cout << "distance2 " << distance2 << std::endl; + //std::cout << "AdaptorStrict: atom.get_position() " << atom.get_position().transpose() << std::endl; + //std::cout << "AdaptorStrict: pair.get_position() " << pair.get_position().transpose() << std::endl; + //std::cout << "distance2 " << distance2 << std::endl; if (distance2 <= rc2) { - std::cout << "AdaptorStrict: will add pair (" << pair.front() << ", " << pair.back() << "), "; + //std::cout << "AdaptorStrict: will add pair (" << pair.front() << ", " << pair.back() << "), "; this->add_atom(pair); double distance{std::sqrt(distance2)}; if (distance2 > 0.) { diff --git a/src/rascal/structure_managers/structure_manager_lammps.cc b/src/rascal/structure_managers/structure_manager_lammps.cc index 8906b2436..2e5f04ebb 100644 --- a/src/rascal/structure_managers/structure_manager_lammps.cc +++ b/src/rascal/structure_managers/structure_manager_lammps.cc @@ -37,8 +37,10 @@ namespace rascal { int * numneigh, int ** firstneigh, double ** x, double ** f, int * type, double * eatom, double ** vatom, std::vector atom_types, - int * atom_ghost_tag) { - // setting the class variables + int * lammps_atom_tag) { + // IMPORTANT: atom tags in lammps work like atom index in rascal (ghost atoms have the id of their corresponding atoms) + // We have to use the lammps as rascal atom indices because lammps does not store atom + // lammps ilist <-> rascal atom indices this->inum = inum; this->tot_num = tot_num; this->ilist = ilist; @@ -67,22 +69,36 @@ namespace rascal { auto & pair_cluster_indices{std::get<1>(this->cluster_indices_container)}; - // TODO(alex) here we assume that ilist does count ascending without gaps - // I think this is generally true, but it would be good to double check this this->atom_tag_list.resize(this->tot_num); this->atom_index_from_atom_tag_list.resize(this->tot_num); + std::map rascal_atom_index_from_lammps_atom_tag{}; + int max_rascal_atom_index{0}; for (int i{0}; i < this->tot_num; ++i) { + // Here we assume that ilist does count ascending without gaps. + // I have not found any formal guarantee from lammps, + // but I (alex) have not seen an ilist where this was not true. this->atom_tag_list[i] = i; - this->atom_index_from_atom_tag_list[i] = atom_ghost_tag[i]-1; // atom tags in lammps start with 1 + // Lammps atom tags works like rascal atom indices, however + // they are user-defined, thefore the can have any number > 0. + // So we remap them to the range [0, tot_num] to obtain + // rascal atom indices + if (rascal_atom_index_from_lammps_atom_tag.count(lammps_atom_tag[i]) == 0) { + rascal_atom_index_from_lammps_atom_tag[lammps_atom_tag[i]] = max_rascal_atom_index; + this->atom_index_from_atom_tag_list[i] = max_rascal_atom_index; + max_rascal_atom_index++; + } else { + this->atom_index_from_atom_tag_list[i] = rascal_atom_index_from_lammps_atom_tag[lammps_atom_tag[i]]; + } } + assert(max_rascal_atom_index == this->inum); atom_cluster_indices.fill_sequence(); pair_cluster_indices.fill_sequence(); - std::cout << "StructureManagerLammps offsets: "; - for (unsigned int p=0; p < offsets.size(); p++) { - std::cout << offsets[p] << ", "; - } - std::cout << std::endl; + //std::cout << "StructureManagerLammps offsets: "; + //for (unsigned int p=0; p < offsets.size(); p++) { + // std::cout << offsets[p] << ", "; + //} + //std::cout << std::endl; } /* ---------------------------------------------------------------------- */ diff --git a/src/rascal/structure_managers/structure_manager_lammps.hh b/src/rascal/structure_managers/structure_manager_lammps.hh index 49fb7f4e7..ec827f9eb 100644 --- a/src/rascal/structure_managers/structure_manager_lammps.hh +++ b/src/rascal/structure_managers/structure_manager_lammps.hh @@ -130,28 +130,10 @@ namespace rascal { //! return position vector of an atom given the atom tag Vector_ref get_position(int atom_tag) { - // if not ghost atom else - if (atom_tag < this->inum) { - auto * xval{this->x[this->get_atom_index(atom_tag)]}; - return Vector_ref(xval); - } else { - return this->get_ghost_position(atom_tag - this->inum); - } - } - // TODO(alex) finish ghost atoms positions - Vector_ref get_ghost_position(const size_t ghost_atom_index) { - auto * xval{this->x[this->get_atom_index(ghost_atom_index)]}; + auto * xval{this->x[this->get_atom_index(atom_tag)]}; return Vector_ref(xval); - //auto p = this->get_ghost_positions(); - //auto * xval{p.col(ghost_atom_index).data()}; - //return Vector_ref(xval); } - //Positions_ref get_ghost_positions() { - // return Positions_ref(this->ghost_positions.data(), traits::Dim, - // this->ghost_positions.size() / traits::Dim); - //} - //! return position vector of an atom given the atom tag Vector_ref get_position(const AtomRef_t & atom) { return this->get_position(this->get_atom_index(atom.get_index())); From ab0eaf0716c0b4cfa725b0c294d9d8d434159d33 Mon Sep 17 00:00:00 2001 From: alexgo Date: Sun, 15 Aug 2021 14:40:17 +0200 Subject: [PATCH 14/29] second fix ghost positions; add cell information to structure manager lammps --- .../calculator_spherical_expansion.hh | 40 +++++++------- src/rascal/structure_managers/lattice.hh | 5 +- .../structure_manager_centers.hh | 2 +- .../structure_manager_lammps.cc | 7 ++- .../structure_manager_lammps.hh | 52 ++++++++++--------- 5 files changed, 59 insertions(+), 47 deletions(-) diff --git a/src/rascal/representations/calculator_spherical_expansion.hh b/src/rascal/representations/calculator_spherical_expansion.hh index 1dc461d96..3520b723d 100644 --- a/src/rascal/representations/calculator_spherical_expansion.hh +++ b/src/rascal/representations/calculator_spherical_expansion.hh @@ -2163,26 +2163,26 @@ namespace rascal { << "center_atoms_mask should not mask atoms."; throw std::runtime_error(err_str.str()); } - //auto manager_root = extract_underlying_manager<0>(manager); - //auto cell_length = manager_root->get_cell_length(); - //auto pbc = manager_root->get_periodic_boundary_conditions(); - //bool is_cutoff_too_large{false}; - //for (size_t i_dim{0}; i_dim < ThreeD; ++i_dim) { - // if (pbc[i_dim]) { - // if (cell_length[i_dim] < 2. * this->interaction_cutoff) { - // is_cutoff_too_large = true; - // } - // } - //} - //if (IsHalfNL and is_cutoff_too_large) { - // std::stringstream err_str{}; - // err_str << "Half neighbor list should only be used when the diameter of " - // << "the spherical expansion is smaller than the unit cell " - // << "in periodic directions: " - // << "[" << cell_length.transpose() << "] > " - // << 2 * this->interaction_cutoff; - // throw std::runtime_error(err_str.str()); - //} + auto manager_root = extract_underlying_manager<0>(manager); + auto cell_length = manager_root->get_cell_lengths(); + auto pbc = manager_root->get_periodic_boundary_conditions(); + bool is_cutoff_too_large{false}; + for (size_t i_dim{0}; i_dim < ThreeD; ++i_dim) { + if (pbc[i_dim]) { + if (cell_length[i_dim] < 2. * this->interaction_cutoff) { + is_cutoff_too_large = true; + } + } + } + if (IsHalfNL and is_cutoff_too_large) { + std::stringstream err_str{}; + err_str << "Half neighbor list should only be used when the diameter of " + << "the spherical expansion is smaller than the unit cell " + << "in periodic directions: " + << "[" << cell_length.transpose() << "] > " + << 2 * this->interaction_cutoff; + throw std::runtime_error(err_str.str()); + } auto && expansions_coefficients{*manager->template get_property( this->get_name(), true, true, ExcludeGhosts)}; diff --git a/src/rascal/structure_managers/lattice.hh b/src/rascal/structure_managers/lattice.hh index b11cbc143..a57576fe2 100644 --- a/src/rascal/structure_managers/lattice.hh +++ b/src/rascal/structure_managers/lattice.hh @@ -45,9 +45,9 @@ namespace rascal { template class Lattice { public: - // TODO(felix): implement the specialization for the 2D case static_assert(Dim == 3, "2D lattice is not implemented yet"); using Cell_t = typename AtomicStructure::Cell_t; + using Cell_ref = typename AtomicStructure::Cell_ref; using AtomTypes_t = typename AtomicStructure::AtomTypes_t; using PBC_t = typename AtomicStructure::PBC_t; using Positions_t = typename AtomicStructure::Positions_t; @@ -96,6 +96,9 @@ namespace rascal { } /* ---------------------------------------------------------------------- */ + //! Returns the cell lengths + Cell_ref get_cell() { return Cell_ref(this->cell_vectors); } + //! Returns the cell lengths const Vec_t get_cell_lengths() { return this->cell_lengths; } diff --git a/src/rascal/structure_managers/structure_manager_centers.hh b/src/rascal/structure_managers/structure_manager_centers.hh index 495e0fc1e..294c479bb 100644 --- a/src/rascal/structure_managers/structure_manager_centers.hh +++ b/src/rascal/structure_managers/structure_manager_centers.hh @@ -202,7 +202,7 @@ namespace rascal { */ Cell_ref get_cell() { return Cell_ref(this->atoms_object.cell); } - Eigen::Array3d get_cell_length() { + Eigen::Array3d get_cell_lengths() { return this->get_cell().colwise().norm().array(); } //! Returns the type of a given atom, given an AtomRef diff --git a/src/rascal/structure_managers/structure_manager_lammps.cc b/src/rascal/structure_managers/structure_manager_lammps.cc index 2e5f04ebb..03736052b 100644 --- a/src/rascal/structure_managers/structure_manager_lammps.cc +++ b/src/rascal/structure_managers/structure_manager_lammps.cc @@ -37,7 +37,7 @@ namespace rascal { int * numneigh, int ** firstneigh, double ** x, double ** f, int * type, double * eatom, double ** vatom, std::vector atom_types, - int * lammps_atom_tag) { + int * lammps_atom_tag, double * lattice, int * pbc) { // IMPORTANT: atom tags in lammps work like atom index in rascal (ghost atoms have the id of their corresponding atoms) // We have to use the lammps as rascal atom indices because lammps does not store atom // lammps ilist <-> rascal atom indices @@ -53,6 +53,9 @@ namespace rascal { this->vatom = vatom; //std::cout << "atom_types.size() " << atom_types.size() << std::endl; this->atom_types = atom_types; + this->lattice.set_cell(Eigen::Map(lattice, traits::Dim, traits::Dim)); + this->pbc = Eigen::Map(pbc, traits::Dim); + this->offsets.reserve(inum); this->offsets.resize(1); //std::cout << "atom_index_from_atom_tag_list() " << std::endl; @@ -90,6 +93,8 @@ namespace rascal { this->atom_index_from_atom_tag_list[i] = rascal_atom_index_from_lammps_atom_tag[lammps_atom_tag[i]]; } } + std::cout << "max_rascal_atom_index, " << "this->inum "; + std::cout << max_rascal_atom_index << ", " << this->inum << std::endl; assert(max_rascal_atom_index == this->inum); atom_cluster_indices.fill_sequence(); diff --git a/src/rascal/structure_managers/structure_manager_lammps.hh b/src/rascal/structure_managers/structure_manager_lammps.hh index ec827f9eb..1a688e579 100644 --- a/src/rascal/structure_managers/structure_manager_lammps.hh +++ b/src/rascal/structure_managers/structure_manager_lammps.hh @@ -29,6 +29,8 @@ #define SRC_RASCAL_STRUCTURE_MANAGERS_STRUCTURE_MANAGER_LAMMPS_HH_ #include "rascal/structure_managers/structure_manager.hh" +#include "rascal/structure_managers/atomic_structure.hh" +#include "rascal/structure_managers/lattice.hh" #include #include @@ -69,6 +71,13 @@ namespace rascal { using Parent = StructureManager; using Vector_ref = typename Parent::Vector_ref; using AtomRef_t = typename Parent::AtomRef; + + using Cell_t = AtomicStructure::Cell_t; + using Cell_ref = AtomicStructure::Cell_ref; + + using PBC_t = AtomicStructure::PBC_t; + using PBC_ref = AtomicStructure::PBC_ref; + using ManagerImplementation_t = StructureManagerLammps; using ImplementationPtr_t = std::shared_ptr; using ConstImplementationPtr_t = @@ -109,28 +118,26 @@ namespace rascal { this->update_children(); } ////--------------------------------------------------- - //// needs to be implemented for some checks in the spherical expansion coeffs - ///** - // * Returns a traits::Dim by traits::Dim matrix with the cell vectors of the - // * structure. - // */ - //Cell_ref get_cell() { return Cell_ref(this->atoms_object.cell); } - - //Eigen::Array3d get_cell_length() { - // ... - // return this->get_cell().colwise().norm().array(); - //} - - ////! Returns a map of size traits::Dim with 0/1 for periodicity - //PBC_ref get_periodic_boundary_conditions() { - // return PBC_ref(this->atoms_object.pbc); - //} + /** + * Returns a traits::Dim by traits::Dim matrix with the cell vectors of the + * structure. + */ + Cell_ref get_cell() { return Cell_ref(this->lattice.get_cell()); } + + Eigen::Array3d get_cell_lengths() { + return this->lattice.get_cell_lengths().array(); + } + + //! Returns a map of size traits::Dim with 0/1 for periodicity + PBC_ref get_periodic_boundary_conditions() { + return PBC_ref(this->pbc); + } ////----------------------------------------------- //! return position vector of an atom given the atom tag Vector_ref get_position(int atom_tag) { - auto * xval{this->x[this->get_atom_index(atom_tag)]}; + auto * xval{this->x[atom_tag]}; return Vector_ref(xval); } @@ -182,12 +189,7 @@ namespace rascal { auto && i_atom_id{cluster.back()}; return this->firstneigh[std::move(i_atom_id)][index]; } - - // #BUG8486@(all) I do not know how the structure of ilist is implemented, - // can it it have huge gaps like [1, 50000]? Then using a vector with - // ensures quick memory access would be super inefficient. However - // firstneigh also uses this kind of access structure and is given by - // lammps, so it should be fine. + int get_atom_index(int atom_tag) const { return this->atom_index_from_atom_tag_list.at(atom_tag); } @@ -242,7 +244,7 @@ namespace rascal { int ** firstneigh, double ** x, double ** f, int * type, double * eatom, double ** vatom, std::vector atom_types, - int * atom_ghost_tag); + int * lammps_atom_tag, double * lattice, int * pbc); protected: /** @@ -273,6 +275,8 @@ namespace rascal { std::vector atom_types{}; //!< lammps atom types to rascal, used as atom_types[type[atom_tag]-1] std::vector atom_tag_list{}; //! stores i-atom and ghost atom tags std::vector offsets{}; //! offset per atom to access neighbour list + Lattice lattice{}; + PBC_t pbc{}; // works as in adaptor neighbour list std::vector atom_index_from_atom_tag_list{}; From 6e7668cd3245888996b54f63a4f57aff5c66a7eb Mon Sep 17 00:00:00 2001 From: alexgo Date: Sun, 15 Aug 2021 18:55:14 +0200 Subject: [PATCH 15/29] added get_cell_volume --- src/rascal/models/sparse_kernel_predict.hh | 8 ++--- .../structure_managers/adaptor_strict.hh | 8 +++++ src/rascal/structure_managers/lattice.hh | 29 ++++++++++++++----- .../structure_manager_centers.hh | 3 ++ .../structure_manager_lammps.cc | 2 +- .../structure_manager_lammps.hh | 2 ++ 6 files changed, 39 insertions(+), 13 deletions(-) diff --git a/src/rascal/models/sparse_kernel_predict.hh b/src/rascal/models/sparse_kernel_predict.hh index 86005c9b4..d3a440401 100644 --- a/src/rascal/models/sparse_kernel_predict.hh +++ b/src/rascal/models/sparse_kernel_predict.hh @@ -379,10 +379,10 @@ namespace rascal { } } auto manager_root = extract_underlying_manager<0>(manager); - json structure_copy = manager_root->get_atomic_structure(); - auto atomic_structure = - structure_copy.template get>(); - neg_stress[0] /= atomic_structure.get_volume(); + //json structure_copy = manager_root->get_atomic_structure(); + //auto atomic_structure = + // structure_copy.template get>(); + neg_stress[0] /= manager_root->get_cell_volume(); neg_stress.set_updated_status(true); } // manager return neg_stress_name; diff --git a/src/rascal/structure_managers/adaptor_strict.hh b/src/rascal/structure_managers/adaptor_strict.hh index 09e548291..4e31e6454 100644 --- a/src/rascal/structure_managers/adaptor_strict.hh +++ b/src/rascal/structure_managers/adaptor_strict.hh @@ -431,6 +431,14 @@ namespace rascal { if (distance2 > 0.) { this->dir_vec->push_back((vec_ij.array() / distance).matrix()); } else { + if (atom.get_atom_tag() != pair.get_atom_tag()) { + std::cerr << "Warning: Found non self pair (" + << atom.get_atom_tag() << ", " + << pair.get_atom_tag() << ") " + << " with zero distance. " + << "In file " << __FILE__ << " (line " << __LINE__ << ")" + << std::endl; + } this->dir_vec->push_back((vec_ij.array()).matrix()); } diff --git a/src/rascal/structure_managers/lattice.hh b/src/rascal/structure_managers/lattice.hh index a57576fe2..87c6df3f4 100644 --- a/src/rascal/structure_managers/lattice.hh +++ b/src/rascal/structure_managers/lattice.hh @@ -91,6 +91,12 @@ namespace rascal { this->cell_angles[2] = std::acos(this->cell_vectors.col(1).dot(this->cell_vectors.col(0)) / this->cell_lengths[1] / this->cell_lengths[0]); + Vec_t c_abg = cell_angles.array().cos(); + this->cell_volume = this->cell_lengths[0] * this->cell_lengths[1] * + this->cell_lengths[2] * + std::sqrt(1 - c_abg[0] * c_abg[0] - c_abg[1] * c_abg[1] - + c_abg[2] * c_abg[2] + + 2 * c_abg[0] * c_abg[1] * c_abg[2]); this->set_transformation_matrix(); this->set_reciprocal_vectors(); } @@ -105,6 +111,8 @@ namespace rascal { //! Returns the cell angles const Vec_t get_cell_angles() { return this->cell_angles; } + double get_cell_volume() { return this->cell_volume; } + /** * Returns the transformation matrix to transform absolute cartesian * coordinates into fractional/scaled coordinates. @@ -133,16 +141,18 @@ namespace rascal { * space lattice vectors and the reciprocal space cell lengths */ void set_reciprocal_vectors() { - Vec_t c_abg = cell_angles.array().cos(); - + // TODO(alex) remove this for merge, volume is now computed and stored + // because it is needed for stress computetation + //Vec_t c_abg = cell_angles.array().cos(); + // //! Cell volume - double V{this->cell_lengths[0] * this->cell_lengths[1] * - this->cell_lengths[2] * - std::sqrt(1 - c_abg[0] * c_abg[0] - c_abg[1] * c_abg[1] - - c_abg[2] * c_abg[2] + - 2 * c_abg[0] * c_abg[1] * c_abg[2])}; + //double V{this->cell_lengths[0] * this->cell_lengths[1] * + // this->cell_lengths[2] * + // std::sqrt(1 - c_abg[0] * c_abg[0] - c_abg[1] * c_abg[1] - + // c_abg[2] * c_abg[2] + + // 2 * c_abg[0] * c_abg[1] * c_abg[2])}; - double Vinv{1. / V}; + double Vinv{1. / this->cell_volume}; this->reciprocal_vectors *= Vinv; Vec_t recip1, recip2, recip3; @@ -182,6 +192,7 @@ namespace rascal { Vec_t c_abg = cell_angles.array().cos(); Vec_t s_abg = cell_angles.array().sin(); + // TODO(alex) use this->volume here //! Cell volume divided by a*b*c double V{std::sqrt(1 - c_abg[0] * c_abg[0] - c_abg[1] * c_abg[1] - c_abg[2] * c_abg[2] + @@ -244,6 +255,8 @@ namespace rascal { Vec_t reciprocal_lengths = Vec_t::Ones(); //! alpha(b,c) beta(a,c) gamma(a,b) in radian Vec_t cell_angles = Vec_t::Ones(); + //! Cell volume + double cell_volume{0}; //! transformation matrix from the lattice coordinate system to cartesian Cell_t scaled2cartesian = Cell_t::Zero(); //! transformation matrix from the cartesian system to the lattice diff --git a/src/rascal/structure_managers/structure_manager_centers.hh b/src/rascal/structure_managers/structure_manager_centers.hh index 294c479bb..45f42be7f 100644 --- a/src/rascal/structure_managers/structure_manager_centers.hh +++ b/src/rascal/structure_managers/structure_manager_centers.hh @@ -205,6 +205,9 @@ namespace rascal { Eigen::Array3d get_cell_lengths() { return this->get_cell().colwise().norm().array(); } + + double get_cell_volume() { return this->atoms_object.get_volume(); } + //! Returns the type of a given atom, given an AtomRef int get_atom_type(int atom_tag) const { auto && atom_index{this->get_atom_index(atom_tag)}; diff --git a/src/rascal/structure_managers/structure_manager_lammps.cc b/src/rascal/structure_managers/structure_manager_lammps.cc index 03736052b..edd4444ff 100644 --- a/src/rascal/structure_managers/structure_manager_lammps.cc +++ b/src/rascal/structure_managers/structure_manager_lammps.cc @@ -79,7 +79,7 @@ namespace rascal { for (int i{0}; i < this->tot_num; ++i) { // Here we assume that ilist does count ascending without gaps. // I have not found any formal guarantee from lammps, - // but I (alex) have not seen an ilist where this was not true. + // but there data format strongly suggests this. this->atom_tag_list[i] = i; // Lammps atom tags works like rascal atom indices, however // they are user-defined, thefore the can have any number > 0. diff --git a/src/rascal/structure_managers/structure_manager_lammps.hh b/src/rascal/structure_managers/structure_manager_lammps.hh index 1a688e579..d28a6d757 100644 --- a/src/rascal/structure_managers/structure_manager_lammps.hh +++ b/src/rascal/structure_managers/structure_manager_lammps.hh @@ -127,6 +127,8 @@ namespace rascal { Eigen::Array3d get_cell_lengths() { return this->lattice.get_cell_lengths().array(); } + + double get_cell_volume() { return this->lattice.get_cell_volume(); } //! Returns a map of size traits::Dim with 0/1 for periodicity PBC_ref get_periodic_boundary_conditions() { From b47606930f403137ec155969e01b3c1159d4ef12 Mon Sep 17 00:00:00 2001 From: alexgo Date: Mon, 16 Aug 2021 09:13:38 +0200 Subject: [PATCH 16/29] remove assert, which is wrong for domain decomposition; renaming; comment out cout; --- .../structure_manager_lammps.cc | 21 ++++++++++--------- 1 file changed, 11 insertions(+), 10 deletions(-) diff --git a/src/rascal/structure_managers/structure_manager_lammps.cc b/src/rascal/structure_managers/structure_manager_lammps.cc index edd4444ff..cbd62d18d 100644 --- a/src/rascal/structure_managers/structure_manager_lammps.cc +++ b/src/rascal/structure_managers/structure_manager_lammps.cc @@ -37,10 +37,12 @@ namespace rascal { int * numneigh, int ** firstneigh, double ** x, double ** f, int * type, double * eatom, double ** vatom, std::vector atom_types, - int * lammps_atom_tag, double * lattice, int * pbc) { + int * lammps_atom_tags, double * lattice, int * pbc) { // IMPORTANT: atom tags in lammps work like atom index in rascal (ghost atoms have the id of their corresponding atoms) - // We have to use the lammps as rascal atom indices because lammps does not store atom - // lammps ilist <-> rascal atom indices + // We have to use the lammps as rascal atom indices because lammps does not store atom + // lammps ilist <-> rascal atom indices + // IMPORTANT: In MPI setting inum is set to the number of atoms in the domain + // while lammps_atom_tags contains the tags for all domains this->inum = inum; this->tot_num = tot_num; this->ilist = ilist; @@ -74,7 +76,7 @@ namespace rascal { this->atom_tag_list.resize(this->tot_num); this->atom_index_from_atom_tag_list.resize(this->tot_num); - std::map rascal_atom_index_from_lammps_atom_tag{}; + std::map rascal_atom_index_from_lammps_atom_tags{}; int max_rascal_atom_index{0}; for (int i{0}; i < this->tot_num; ++i) { // Here we assume that ilist does count ascending without gaps. @@ -85,17 +87,16 @@ namespace rascal { // they are user-defined, thefore the can have any number > 0. // So we remap them to the range [0, tot_num] to obtain // rascal atom indices - if (rascal_atom_index_from_lammps_atom_tag.count(lammps_atom_tag[i]) == 0) { - rascal_atom_index_from_lammps_atom_tag[lammps_atom_tag[i]] = max_rascal_atom_index; + if (rascal_atom_index_from_lammps_atom_tags.count(lammps_atom_tags[i]) == 0) { + rascal_atom_index_from_lammps_atom_tags[lammps_atom_tags[i]] = max_rascal_atom_index; this->atom_index_from_atom_tag_list[i] = max_rascal_atom_index; max_rascal_atom_index++; } else { - this->atom_index_from_atom_tag_list[i] = rascal_atom_index_from_lammps_atom_tag[lammps_atom_tag[i]]; + this->atom_index_from_atom_tag_list[i] = rascal_atom_index_from_lammps_atom_tags[lammps_atom_tags[i]]; } } - std::cout << "max_rascal_atom_index, " << "this->inum "; - std::cout << max_rascal_atom_index << ", " << this->inum << std::endl; - assert(max_rascal_atom_index == this->inum); + //std::cout << sched_getcpu() << ": " << "StructureManagerLammps: max_rascal_atom_index, " << "this->inum " << "this->tot_num "; + //std::cout << max_rascal_atom_index << ", " << this->inum << ", " << this->tot_num << std::endl; atom_cluster_indices.fill_sequence(); pair_cluster_indices.fill_sequence(); From 5d86ab980a2e3245cd4340cf32753c1c92ea30d2 Mon Sep 17 00:00:00 2001 From: alexgo Date: Mon, 16 Aug 2021 13:55:46 +0200 Subject: [PATCH 17/29] fix typo --- src/rascal/structure_managers/structure_manager_lammps.hh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/rascal/structure_managers/structure_manager_lammps.hh b/src/rascal/structure_managers/structure_manager_lammps.hh index d28a6d757..d3ffd3073 100644 --- a/src/rascal/structure_managers/structure_manager_lammps.hh +++ b/src/rascal/structure_managers/structure_manager_lammps.hh @@ -151,7 +151,7 @@ namespace rascal { //! get const atom type reference given an atom_tag int get_atom_type(int atom_tag) const { // lammps atom types go from 1 to N, so we map it to rascal atom types - // by mapping 0 to N-1 to the correspoinding number + // by mapping 0 to N-1 to the corresponding number return this->atom_types[this->type[this->get_atom_index(atom_tag)]-1]; } From 29ecd0ae6d9a709dee5fa9225ae149820d8fdc84 Mon Sep 17 00:00:00 2001 From: alexgo Date: Thu, 19 Aug 2021 19:29:58 +0200 Subject: [PATCH 18/29] add debug prints --- src/rascal/models/sparse_kernel_predict.hh | 26 +++++++++++++--------- 1 file changed, 15 insertions(+), 11 deletions(-) diff --git a/src/rascal/models/sparse_kernel_predict.hh b/src/rascal/models/sparse_kernel_predict.hh index d3a440401..b5dc96047 100644 --- a/src/rascal/models/sparse_kernel_predict.hh +++ b/src/rascal/models/sparse_kernel_predict.hh @@ -246,6 +246,12 @@ namespace rascal { Property>(gradient_name, true, true, true)}; if (gradients.is_updated()) { + //auto rascal_forces = Eigen::Map( + // gradients.view().data(), manager->size(), 3); + //std::cout << sched_getcpu() << ": " << "updated rascal forces with shape (" << rascal_forces.rows() << ", " << rascal_forces.cols() << "):\n"; + //for (int i=0; i < rascal_forces.rows(); i++) { + // std::cout << sched_getcpu() << ": " << rascal_forces.row(i) << std::endl; + //} continue; } gradients.resize(); @@ -258,17 +264,15 @@ namespace rascal { // accumulate partial gradients onto gradients for (auto neigh : center.pairs_with_self_pair()) { // TODO(alex) should work now, just in case I have to debug this again - //std::cout << "neigh.get_atom_j() " << neigh.get_atom_j().get_atom_tag() << std::endl; - //std::cout << pair_grad_atom_i_r_j[neigh].rows() << " " << pair_grad_atom_i_r_j[neigh].cols() << std::endl; - //std::cout << pair_grad_atom_i_r_j[neigh] << std::endl; - //std::cout << gradients[neigh.get_atom_j()].rows() << " " << gradients[neigh.get_atom_j()].cols() << std::endl; - //std::cout << gradients[neigh.get_atom_j()] << std::endl; // oldTODO(alex) valgrind says here is memory leak - //std::cout << "pair (" << center.get_atom_tag() << ", " - // << neigh.get_atom_tag() << ") global index " - // << neigh.get_global_index() << ", atom j tag " - // << neigh.get_atom_j().get_atom_tag() << ", atom j cluster index " - // << neigh.get_atom_j().get_cluster_index() << std::endl; - + std::cout << sched_getcpu() << ": " << "the pair (" << center.get_atom_tag() << ", " + << neigh.get_atom_tag() << ") global index " + << neigh.get_global_index() << "writes to atom j with tag " + << neigh.get_atom_j().get_atom_tag() << " and cluster index " + << neigh.get_atom_j().get_cluster_index() + << neigh.get_atom_j().get_atom_tag() << " pair gradient with shape " + << pair_grad_atom_i_r_j[neigh].rows() << " " << pair_grad_atom_i_r_j[neigh].cols() << std::endl; + std::cout << sched_getcpu() << ": " << pair_grad_atom_i_r_j[neigh] << std::endl; + //std::cout << sched_getcpu() << ": " << gradients[neigh.get_atom_j()] << std::endl; // oldTODO(alex) valgrind says here is memory leak gradients[neigh.get_atom_j()] += pair_grad_atom_i_r_j[neigh]; } } From fc639447bb2c8e967610a8709da542f5d8bdfc56 Mon Sep 17 00:00:00 2001 From: alexgo Date: Thu, 19 Aug 2021 19:28:57 +0200 Subject: [PATCH 19/29] change representation name to hashed value because of segmentation fault --- src/rascal/models/sparse_kernel_predict.hh | 9 +++++++-- src/rascal/representations/calculator_base.hh | 11 ++++++++--- src/rascal/structure_managers/structure_manager.hh | 9 +++++++++ 3 files changed, 24 insertions(+), 5 deletions(-) diff --git a/src/rascal/models/sparse_kernel_predict.hh b/src/rascal/models/sparse_kernel_predict.hh index b5dc96047..3e2bcce56 100644 --- a/src/rascal/models/sparse_kernel_predict.hh +++ b/src/rascal/models/sparse_kernel_predict.hh @@ -213,17 +213,22 @@ namespace rascal { using Property_t = typename Calculator::template Property_t; using PropertyGradient_t = typename Calculator::template PropertyGradient_t; + auto && representation_name{calculator.get_name()}; - const auto representation_grad_name{calculator.get_gradient_name()}; + std::string representation_grad_name{calculator.get_gradient_name()}; size_t n_centers{0}; // find the total number of gradients for (const auto & manager : managers) { n_centers += manager->size(); } + std::string kernel_type_str = kernel.parameters.at("name").get(); internal::Hash hasher{}; - auto kernel_type_str = kernel.parameters.at("name").get(); std::string weight_hash = std::to_string(hasher(weights)); + //std::cout << "kernel_type_str " << kernel_type_str << std::endl; + //std::cout << "representation_grad_name " << representation_grad_name << std::endl; + //std::cout << "weight_hash " << weight_hash << std::endl; + std::string pair_grad_atom_i_r_j_name = std::string("kernel: ") + kernel_type_str + std::string(" ; ") + representation_grad_name + diff --git a/src/rascal/representations/calculator_base.hh b/src/rascal/representations/calculator_base.hh index 512aae2d7..689bc3bc9 100644 --- a/src/rascal/representations/calculator_base.hh +++ b/src/rascal/representations/calculator_base.hh @@ -103,12 +103,17 @@ namespace rascal { * if not provided use the hypers to generate a unique identifier */ void set_name(const Hypers_t & hyper) { + internal::Hash repr_hasher{}; + std::string representation_grad_name; if (hyper.count("identifier") == 1) { - this->set_name(this->default_prefix + - hyper["identifier"].get()); + //std::cout << "identifier found" << std::endl; + representation_grad_name = this->default_prefix + + hyper["identifier"].get(); } else { - this->set_name(this->default_prefix + hyper.dump()); + //std::cout << "no identifier found" << std::endl; + representation_grad_name = this->default_prefix + hyper.dump(); } + this->set_name(std::to_string(repr_hasher(representation_grad_name))); } /** diff --git a/src/rascal/structure_managers/structure_manager.hh b/src/rascal/structure_managers/structure_manager.hh index ecce1cce9..b05139951 100644 --- a/src/rascal/structure_managers/structure_manager.hh +++ b/src/rascal/structure_managers/structure_manager.hh @@ -358,6 +358,10 @@ namespace rascal { * already been attached in the manager layer which invoked this function. */ inline bool is_property_in_current_level(const std::string & name) const { + //std::cout << sched_getcpu() << ": " << "is_property_in_current_level Level " << traits::StackLevel << " requested name " << name << std::endl; + //for(auto it = this->properties.cbegin(); it != this->properties.cend(); ++it) { + // std::cout << sched_getcpu() << ": " << "property key " << it->first << std::endl; + //} return not(this->properties.find(name) == this->properties.end()); } @@ -387,8 +391,10 @@ namespace rascal { std::enable_if_t = 0> inline bool is_property_in_stack(const std::string & name) { if (this->is_property_in_current_level(name)) { + //std::cout << sched_getcpu() << ": " << "is_property_in_stack with " << name << " true\n" << std::endl; return true; } + //std::cout << sched_getcpu() << ": " << "is_property_in_stack with " << name << " false\n" << std::endl; return false; } @@ -396,8 +402,10 @@ namespace rascal { std::enable_if_t = 0> inline bool is_property_in_stack(const std::string & name) { if (this->is_property_in_current_level(name)) { + //std::cout << sched_getcpu() << ": " << "is_property_in_stack with " << name << " true" << std::endl; return true; } + //std::cout << sched_getcpu() << ": " << "is_property_in_stack with " << name << " false" << std::endl; return this->get_previous_manager()->is_property_in_stack(name); } @@ -510,6 +518,7 @@ namespace rascal { const bool force_creation = false, const bool exclude_ghosts = false, const std::string & metadata = "no metadata") { + //std::cout << "property with name " << name << " requested" << std::endl; bool is_property_in_stack{this->is_property_in_stack(name)}; if (is_property_in_stack) { return this->template forward_get_property_request( From 3c1437733b70256873a28b091d4bb42bebdf6b43 Mon Sep 17 00:00:00 2001 From: alexgo Date: Thu, 19 Aug 2021 19:35:44 +0200 Subject: [PATCH 20/29] add draft for format changes for storing and loading representation and kernels --- bindings/rascal/models/kernels.py | 13 ++++++------- bindings/rascal/models/krr.py | 11 +++++++++-- .../rascal/representations/spherical_covariants.py | 7 ++++++- .../rascal/representations/spherical_expansion.py | 7 ++++++- .../rascal/representations/spherical_invariants.py | 13 ++++++------- 5 files changed, 33 insertions(+), 18 deletions(-) diff --git a/bindings/rascal/models/kernels.py b/bindings/rascal/models/kernels.py index dd1f19425..0b98a0431 100644 --- a/bindings/rascal/models/kernels.py +++ b/bindings/rascal/models/kernels.py @@ -105,16 +105,15 @@ def _get_init_params(self): init_params.update(**self._kwargs) return init_params - #def _set_data(self, data): - # super()._set_data(data) - - #def _get_data(self): - # return super()._get_data() - # I think not needed def _set_data(self, data): super()._set_data(data) - self._kernel = self._kernel.from_dict(data["cpp_kernel"]) + # allows to load deprecated models + if "cpp_kernel" in data.keys(): + self._kernel = self._kernel.from_dict(data["cpp_kernel"]) + else: + #TODO(alex)TODO(max) put this into logger + print("WARNING: you loaded a deprecated model. Please dump and reload the model to update it. The model parameters will not change, only the format.") def _get_data(self): data = super()._get_data() diff --git a/bindings/rascal/models/krr.py b/bindings/rascal/models/krr.py index e9fccc3fa..772770f44 100644 --- a/bindings/rascal/models/krr.py +++ b/bindings/rascal/models/krr.py @@ -189,6 +189,7 @@ def predict_stress(self, managers, KNM=None): if KNM is None: rep = self.kernel._representation + # TODO(alex) check if weights need shape (1,-1), but it should not really matter neg_stress = compute_sparse_kernel_neg_stress( rep, self.kernel._kernel, @@ -209,8 +210,14 @@ def predict_stress(self, managers, KNM=None): return -neg_stress - def get_weights(self): - return self.weights + # TODO(alex) check if this does not break things + @property + def weights(self): + return self._weights + + @weights.setter + def weights(self, weights): + self._weights = weights.reshape(-1, 1) def _get_init_params(self): init_params = dict( diff --git a/bindings/rascal/representations/spherical_covariants.py b/bindings/rascal/representations/spherical_covariants.py index 911e20502..36c0cb865 100644 --- a/bindings/rascal/representations/spherical_covariants.py +++ b/bindings/rascal/representations/spherical_covariants.py @@ -378,7 +378,12 @@ def _get_init_params(self): def _set_data(self, data): super()._set_data(data) - self._representation = self._representation.from_dict(data["cpp_representation"]) + # allows to load deprecated models + if "cpp_representation" in data.keys(): + self._representation = self._representation.from_dict(data["cpp_representation"]) + else: + #TODO(alex)TODO(max) put this into logger + print("WARNING: you loaded a deprecated model. Please dump and reload the model to update it. The model parameters will not change, only the format.") def _get_data(self): data = super()._get_data() diff --git a/bindings/rascal/representations/spherical_expansion.py b/bindings/rascal/representations/spherical_expansion.py index 40c84e797..cdf8f93e2 100644 --- a/bindings/rascal/representations/spherical_expansion.py +++ b/bindings/rascal/representations/spherical_expansion.py @@ -329,7 +329,12 @@ def _get_init_params(self): def _set_data(self, data): super()._set_data(data) - self._representation = self._representation.from_dict(data["cpp_representation"]) + # allows to load deprecated models + if "cpp_representation" in data.keys(): + self._representation = self._representation.from_dict(data["cpp_representation"]) + else: + #TODO(alex)TODO(max) put this into logger + print("WARNING: you loaded a deprecated model. Please dump and reload the model to update it. The model parameters will not change, only the format.") def _get_data(self): data = super()._get_data() diff --git a/bindings/rascal/representations/spherical_invariants.py b/bindings/rascal/representations/spherical_invariants.py index e7bfeb447..846f6279e 100644 --- a/bindings/rascal/representations/spherical_invariants.py +++ b/bindings/rascal/representations/spherical_invariants.py @@ -475,16 +475,15 @@ def _get_init_params(self): ] return init_params - #def _set_data(self, data): - # super()._set_data(data) - - #def _get_data(self): - # return super()._get_data() - # a cpp readable dict/json is dumped into "data" of the representation dict/json def _set_data(self, data): super()._set_data(data) - self._representation = self._representation.from_dict(data["cpp_representation"]) + # allows to load deprecated models + if "cpp_representation" in data.keys(): + self._representation = self._representation.from_dict(data["cpp_representation"]) + else: + #TODO(alex)TODO(max) put this into logger + print("WARNING: you loaded a deprecated model. Please dump and reload the model to update it. The model parameters will not change, only the format.") def _get_data(self): data = super()._get_data() From 0d59adc85b6da91cc31b6547f1b7340c87b06afa Mon Sep 17 00:00:00 2001 From: alexgo Date: Mon, 23 Aug 2021 15:38:43 +0200 Subject: [PATCH 21/29] remove debug prints --- src/rascal/models/sparse_kernel_predict.hh | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/src/rascal/models/sparse_kernel_predict.hh b/src/rascal/models/sparse_kernel_predict.hh index 3e2bcce56..f95d1a5ba 100644 --- a/src/rascal/models/sparse_kernel_predict.hh +++ b/src/rascal/models/sparse_kernel_predict.hh @@ -269,14 +269,14 @@ namespace rascal { // accumulate partial gradients onto gradients for (auto neigh : center.pairs_with_self_pair()) { // TODO(alex) should work now, just in case I have to debug this again - std::cout << sched_getcpu() << ": " << "the pair (" << center.get_atom_tag() << ", " - << neigh.get_atom_tag() << ") global index " - << neigh.get_global_index() << "writes to atom j with tag " - << neigh.get_atom_j().get_atom_tag() << " and cluster index " - << neigh.get_atom_j().get_cluster_index() - << neigh.get_atom_j().get_atom_tag() << " pair gradient with shape " - << pair_grad_atom_i_r_j[neigh].rows() << " " << pair_grad_atom_i_r_j[neigh].cols() << std::endl; - std::cout << sched_getcpu() << ": " << pair_grad_atom_i_r_j[neigh] << std::endl; + //std::cout << sched_getcpu() << ": " << "the pair (" << center.get_atom_tag() << ", " + // << neigh.get_atom_tag() << ") global index " + // << neigh.get_global_index() << " writes to atom j with tag " + // << neigh.get_atom_j().get_atom_tag() << " and cluster index (" + // << neigh.get_atom_j().get_cluster_index() << ", " + // << neigh.get_atom_j().get_atom_tag() << ") with pair gradient with shape " + // << pair_grad_atom_i_r_j[neigh].rows() << " " << pair_grad_atom_i_r_j[neigh].cols() << std::endl; + //std::cout << sched_getcpu() << ": " << pair_grad_atom_i_r_j[neigh] << std::endl; //std::cout << sched_getcpu() << ": " << gradients[neigh.get_atom_j()] << std::endl; // oldTODO(alex) valgrind says here is memory leak gradients[neigh.get_atom_j()] += pair_grad_atom_i_r_j[neigh]; } From a753e541fc7a456f601e468f5a945d69d73e4a28 Mon Sep 17 00:00:00 2001 From: alexgo Date: Thu, 26 Aug 2021 15:21:50 +0200 Subject: [PATCH 22/29] stable h2 and h128 tested --- src/rascal/models/sparse_kernel_predict.hh | 25 ++++++++++++------- .../structure_manager_lammps.cc | 8 +++++- 2 files changed, 23 insertions(+), 10 deletions(-) diff --git a/src/rascal/models/sparse_kernel_predict.hh b/src/rascal/models/sparse_kernel_predict.hh index f95d1a5ba..25c684617 100644 --- a/src/rascal/models/sparse_kernel_predict.hh +++ b/src/rascal/models/sparse_kernel_predict.hh @@ -246,10 +246,10 @@ namespace rascal { manager, sparse_points, weights, zeta, representation_name, representation_grad_name, pair_grad_atom_i_r_j_name); } - + // COMMENT(alex) now ghosts atoms also can have gradients auto && gradients{*manager->template get_property< Property>(gradient_name, true, true, - true)}; + false)}; if (gradients.is_updated()) { //auto rascal_forces = Eigen::Map( // gradients.view().data(), manager->size(), 3); @@ -268,17 +268,24 @@ namespace rascal { for (auto center : manager) { // accumulate partial gradients onto gradients for (auto neigh : center.pairs_with_self_pair()) { - // TODO(alex) should work now, just in case I have to debug this again + //std::cout << sched_getcpu() << ": " << "atom j cluster indices " << + //neigh.get_atom_j().get_cluster_indices().transpose() << std::endl; //std::cout << sched_getcpu() << ": " << "the pair (" << center.get_atom_tag() << ", " // << neigh.get_atom_tag() << ") global index " // << neigh.get_global_index() << " writes to atom j with tag " - // << neigh.get_atom_j().get_atom_tag() << " and cluster index (" - // << neigh.get_atom_j().get_cluster_index() << ", " - // << neigh.get_atom_j().get_atom_tag() << ") with pair gradient with shape " + // << neigh.get_atom_j().get_atom_tag() << " and cluster index " + // << neigh.get_atom_j().get_cluster_index() << " atom index " + // << manager->get_atom_index(neigh.get_atom_j().get_atom_tag()) << " with pair gradient with shape " // << pair_grad_atom_i_r_j[neigh].rows() << " " << pair_grad_atom_i_r_j[neigh].cols() << std::endl; - //std::cout << sched_getcpu() << ": " << pair_grad_atom_i_r_j[neigh] << std::endl; - //std::cout << sched_getcpu() << ": " << gradients[neigh.get_atom_j()] << std::endl; // oldTODO(alex) valgrind says here is memory leak - gradients[neigh.get_atom_j()] += pair_grad_atom_i_r_j[neigh]; + //std::cout << sched_getcpu() << ": gradient += pair_gradient" << std::endl; + //std::cout << sched_getcpu() << ": " << gradients[neigh.get_atom_j()] + //<< " += " << pair_grad_atom_i_r_j[neigh] << std::endl; // oldTODO(alex) valgrind says here is memory leak + + // COMMENT(alex) before we added the contribution to the original + // atom using get_cluster_index inside the property, since lammps + // is taking care of the mapping we don't have to do + // this + gradients[neigh.get_atom_tag()] += pair_grad_atom_i_r_j[neigh]; } } gradients.set_updated_status(true); diff --git a/src/rascal/structure_managers/structure_manager_lammps.cc b/src/rascal/structure_managers/structure_manager_lammps.cc index cbd62d18d..0b0252d27 100644 --- a/src/rascal/structure_managers/structure_manager_lammps.cc +++ b/src/rascal/structure_managers/structure_manager_lammps.cc @@ -61,7 +61,6 @@ namespace rascal { this->offsets.reserve(inum); this->offsets.resize(1); //std::cout << "atom_index_from_atom_tag_list() " << std::endl; - this->atom_index_from_atom_tag_list.clear(); //std::cout << "offsets " << std::endl; for (int i{0}; i < this->inum; ++i) { this->offsets.emplace_back(this->offsets[i] + this->numneigh[i]); @@ -87,6 +86,8 @@ namespace rascal { // they are user-defined, thefore the can have any number > 0. // So we remap them to the range [0, tot_num] to obtain // rascal atom indices + // We cannot assume that the first inum atoms contain all atom tags + // thereforce we have to work with a map if (rascal_atom_index_from_lammps_atom_tags.count(lammps_atom_tags[i]) == 0) { rascal_atom_index_from_lammps_atom_tags[lammps_atom_tags[i]] = max_rascal_atom_index; this->atom_index_from_atom_tag_list[i] = max_rascal_atom_index; @@ -95,6 +96,11 @@ namespace rascal { this->atom_index_from_atom_tag_list[i] = rascal_atom_index_from_lammps_atom_tags[lammps_atom_tags[i]]; } } + //std::cout << sched_getcpu() << ": this->atom_index_from_atom_tag_list "; + //for (int i{0}; i < this->tot_num; ++i) { + // std::cout << this->atom_index_from_atom_tag_list[i] << " "; + //} + //std::cout << std::endl; //std::cout << sched_getcpu() << ": " << "StructureManagerLammps: max_rascal_atom_index, " << "this->inum " << "this->tot_num "; //std::cout << max_rascal_atom_index << ", " << this->inum << ", " << this->tot_num << std::endl; From d19213a62dfd77ea633f0876e620dadcff9cca0e Mon Sep 17 00:00:00 2001 From: alexgo Date: Fri, 27 Aug 2021 12:24:32 +0200 Subject: [PATCH 23/29] make CPU information easier to grep --- src/rascal/models/sparse_kernel_predict.hh | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/rascal/models/sparse_kernel_predict.hh b/src/rascal/models/sparse_kernel_predict.hh index 25c684617..9321e4b36 100644 --- a/src/rascal/models/sparse_kernel_predict.hh +++ b/src/rascal/models/sparse_kernel_predict.hh @@ -268,17 +268,17 @@ namespace rascal { for (auto center : manager) { // accumulate partial gradients onto gradients for (auto neigh : center.pairs_with_self_pair()) { - //std::cout << sched_getcpu() << ": " << "atom j cluster indices " << + //std::cout << "CPU" << sched_getcpu() << ": " << "atom j cluster indices " << //neigh.get_atom_j().get_cluster_indices().transpose() << std::endl; - //std::cout << sched_getcpu() << ": " << "the pair (" << center.get_atom_tag() << ", " + //std::cout << "CPU" << sched_getcpu() << ": " << "the pair (" << center.get_atom_tag() << ", " // << neigh.get_atom_tag() << ") global index " // << neigh.get_global_index() << " writes to atom j with tag " // << neigh.get_atom_j().get_atom_tag() << " and cluster index " // << neigh.get_atom_j().get_cluster_index() << " atom index " // << manager->get_atom_index(neigh.get_atom_j().get_atom_tag()) << " with pair gradient with shape " // << pair_grad_atom_i_r_j[neigh].rows() << " " << pair_grad_atom_i_r_j[neigh].cols() << std::endl; - //std::cout << sched_getcpu() << ": gradient += pair_gradient" << std::endl; - //std::cout << sched_getcpu() << ": " << gradients[neigh.get_atom_j()] + //std::cout << "CPU" << sched_getcpu() << ": gradient += pair_gradient" << std::endl; + //std::cout << "CPU" << sched_getcpu() << ": " << gradients[neigh.get_atom_j()] //<< " += " << pair_grad_atom_i_r_j[neigh] << std::endl; // oldTODO(alex) valgrind says here is memory leak // COMMENT(alex) before we added the contribution to the original From d1de43e1b90a86b39c2dcba8b913e38c9b2262e5 Mon Sep 17 00:00:00 2001 From: alexgo Date: Fri, 27 Aug 2021 12:25:59 +0200 Subject: [PATCH 24/29] atom type is now also accesed by atom tag and not cluster index fixing domain decomposition bug for multi-species --- src/rascal/structure_managers/structure_manager_lammps.hh | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/rascal/structure_managers/structure_manager_lammps.hh b/src/rascal/structure_managers/structure_manager_lammps.hh index d3ffd3073..84c48e025 100644 --- a/src/rascal/structure_managers/structure_manager_lammps.hh +++ b/src/rascal/structure_managers/structure_manager_lammps.hh @@ -152,7 +152,7 @@ namespace rascal { int get_atom_type(int atom_tag) const { // lammps atom types go from 1 to N, so we map it to rascal atom types // by mapping 0 to N-1 to the corresponding number - return this->atom_types[this->type[this->get_atom_index(atom_tag)]-1]; + return this->atom_types[this->type[atom_tag]-1]; } //! return number of I atoms in the list @@ -193,7 +193,7 @@ namespace rascal { } int get_atom_index(int atom_tag) const { - return this->atom_index_from_atom_tag_list.at(atom_tag); + return this->atom_index_from_atom_tag_list[atom_tag]; } /** @@ -270,7 +270,7 @@ namespace rascal { int ** firstneigh{}; //!< pointer to first neighbour double ** x{}; //!< atomic positions double ** f{}; //!< atomic forces - int * type{}; //!< atom types + int * type{}; //!< lammps atom types double * eatom{}; //!< energy of atoms double ** vatom{}; //!< virial stress of atoms int nb_pairs{}; //! number of clusters with cluster_size=2 (pairs) From a60b1937be9f19ea52914f293e8061d6038d4a9f Mon Sep 17 00:00:00 2001 From: alexgo Date: Wed, 1 Sep 2021 11:50:51 +0200 Subject: [PATCH 25/29] compute_sparse_kernel_gradients supports both storage types of partial gradients to ghost atoms or correspoinding within-cell atom by additional flag store_partial_gradients_in_ghosts --- src/rascal/models/sparse_kernel_predict.hh | 80 ++++++++++++++-------- 1 file changed, 51 insertions(+), 29 deletions(-) diff --git a/src/rascal/models/sparse_kernel_predict.hh b/src/rascal/models/sparse_kernel_predict.hh index 9321e4b36..6eb52b659 100644 --- a/src/rascal/models/sparse_kernel_predict.hh +++ b/src/rascal/models/sparse_kernel_predict.hh @@ -195,12 +195,22 @@ namespace rascal { * '"kernel: "+kernel_type+" ; "+representation_grad_name+" gradients; * weight_hash:"+weight_hash' gradients [N_{atoms}, 3] * + * The gradient of atom i is computed by summing neighbours partial gradients + * with respect to the position of atom i dA_i/dr = sum_j dA_j/dr_i + * * @tparam StructureManagers should be an iterable over shared pointer * of structure managers like ManagerCollection * @param sparse_points a SparsePoints* class * @param managers a ManagerCollection or similar collection of * structure managers * @param weights regression weights of the sparse GPR model + * @param store_partial_gradients_in_ghosts the dA_i/dr_j contributions + * are stored in atom j. If atom j is a ghost atom and the flag is true, + * then the contributions are stored in the ghost atom j, if the flag + * is false in this case then the contributions are stored in the + * within-cell atom corresponding to ghost atom j. This flag is + * necessary for domain decomposition where the accumlation of the + * partial gradients is done outside of rascal. * @return name used to register the gradients in the managers */ template @@ -208,7 +218,9 @@ namespace rascal { SparseKernel & kernel, StructureManagers & managers, SparsePoints & sparse_points, - math::Vector_t & weights) { + math::Vector_t & weights, + bool store_partial_gradients_in_ghosts = + false) { using Manager_t = typename StructureManagers::Manager_t; using Property_t = typename Calculator::template Property_t; using PropertyGradient_t = @@ -221,7 +233,6 @@ namespace rascal { for (const auto & manager : managers) { n_centers += manager->size(); } - std::string kernel_type_str = kernel.parameters.at("name").get(); internal::Hash hasher{}; std::string weight_hash = std::to_string(hasher(weights)); @@ -240,16 +251,16 @@ namespace rascal { for (const auto & manager : managers) { if (kernel_type_str == "GAP") { - const auto zeta = kernel.parameters.at("zeta").get(); - + const size_t zeta = kernel.parameters.at("zeta").get(); + // dA_i/dr_j compute_partial_gradients_gap( manager, sparse_points, weights, zeta, representation_name, representation_grad_name, pair_grad_atom_i_r_j_name); } - // COMMENT(alex) now ghosts atoms also can have gradients - auto && gradients{*manager->template get_property< - Property>(gradient_name, true, true, - false)}; + // dA_i/dr + auto && gradients{*manager->template get_property>(gradient_name, true, true, + not(store_partial_gradients_in_ghosts))}; if (gradients.is_updated()) { //auto rascal_forces = Eigen::Map( // gradients.view().data(), manager->size(), 3); @@ -265,29 +276,40 @@ namespace rascal { auto && pair_grad_atom_i_r_j{*manager->template get_property< Property>(pair_grad_atom_i_r_j_name, true)}; - for (auto center : manager) { - // accumulate partial gradients onto gradients - for (auto neigh : center.pairs_with_self_pair()) { - //std::cout << "CPU" << sched_getcpu() << ": " << "atom j cluster indices " << - //neigh.get_atom_j().get_cluster_indices().transpose() << std::endl; - //std::cout << "CPU" << sched_getcpu() << ": " << "the pair (" << center.get_atom_tag() << ", " - // << neigh.get_atom_tag() << ") global index " - // << neigh.get_global_index() << " writes to atom j with tag " - // << neigh.get_atom_j().get_atom_tag() << " and cluster index " - // << neigh.get_atom_j().get_cluster_index() << " atom index " - // << manager->get_atom_index(neigh.get_atom_j().get_atom_tag()) << " with pair gradient with shape " - // << pair_grad_atom_i_r_j[neigh].rows() << " " << pair_grad_atom_i_r_j[neigh].cols() << std::endl; - //std::cout << "CPU" << sched_getcpu() << ": gradient += pair_gradient" << std::endl; - //std::cout << "CPU" << sched_getcpu() << ": " << gradients[neigh.get_atom_j()] - //<< " += " << pair_grad_atom_i_r_j[neigh] << std::endl; // oldTODO(alex) valgrind says here is memory leak - - // COMMENT(alex) before we added the contribution to the original - // atom using get_cluster_index inside the property, since lammps - // is taking care of the mapping we don't have to do - // this - gradients[neigh.get_atom_tag()] += pair_grad_atom_i_r_j[neigh]; + if (store_partial_gradients_in_ghosts) { + // The partial gradient contribution is added to the ghost atom + // before we added the contribution to the original + // atom using get_cluster_index inside the property, since lammps + // is taking care of the mapping we don't have to do + // this + for (auto center : manager) { + // accumulate partial gradients onto gradients + for (auto neigh : center.pairs_with_self_pair()) { + //std::cout << "CPU" << sched_getcpu() << ": " << "atom j cluster indices " << + // neigh.get_atom_j().get_cluster_indices().transpose() << std::endl; + //std::cout << "CPU" << sched_getcpu() << ": " << "the pair (" << center.get_atom_tag() << ", " + // << neigh.get_atom_tag() << ") global index " + // << neigh.get_global_index() << " writes to atom j with tag " + // << neigh.get_atom_j().get_atom_tag() << " and cluster index " + // << neigh.get_atom_j().get_cluster_index() << " atom index " + // << manager->get_atom_index(neigh.get_atom_j().get_atom_tag()) << " with pair gradient with shape " + // << pair_grad_atom_i_r_j[neigh].rows() << " " << pair_grad_atom_i_r_j[neigh].cols() << std::endl; + //std::cout << "CPU" << sched_getcpu() << ": gradient += pair_gradient" << std::endl; + //std::cout << "CPU" << sched_getcpu() << ": " << gradients[neigh.get_atom_j()] + //<< " += " << pair_grad_atom_i_r_j[neigh] << std::endl; // oldTODO(alex) valgrind says here is memory leak + gradients[neigh.get_atom_tag()] += pair_grad_atom_i_r_j[neigh]; + } + } + } else { + for (auto center : manager) { + for (auto neigh : center.pairs_with_self_pair()) { + // if atom j is a ghost atom get_atom_j returns the corresponding + // within-cell atom + gradients[neigh.get_atom_j()] += pair_grad_atom_i_r_j[neigh]; + } } } + gradients.set_updated_status(true); } // manager return gradient_name; From 86a312ece50d5bb6ddbf5041ea17f0980de3e4fc Mon Sep 17 00:00:00 2001 From: alexgo Date: Wed, 1 Sep 2021 11:51:17 +0200 Subject: [PATCH 26/29] imporve doc of get_atom_j --- src/rascal/structure_managers/cluster_ref_key.hh | 1 + 1 file changed, 1 insertion(+) diff --git a/src/rascal/structure_managers/cluster_ref_key.hh b/src/rascal/structure_managers/cluster_ref_key.hh index 4e29653c0..2557387e0 100644 --- a/src/rascal/structure_managers/cluster_ref_key.hh +++ b/src/rascal/structure_managers/cluster_ref_key.hh @@ -284,6 +284,7 @@ namespace rascal { /* the internal cluster neighbour is the neighbour which was added as * neighbour in the creation of this cluster */ + // TODO(alex) replace with get_atom_tag int get_internal_neighbour_atom_tag() const { return this->back(); } /* From 8ebfe0c361726402aec08e3040edc95842909571 Mon Sep 17 00:00:00 2001 From: alexgo Date: Wed, 1 Sep 2021 11:51:23 +0200 Subject: [PATCH 27/29] add TODO --- src/rascal/structure_managers/structure_manager.hh | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/rascal/structure_managers/structure_manager.hh b/src/rascal/structure_managers/structure_manager.hh index b05139951..72211d2c1 100644 --- a/src/rascal/structure_managers/structure_manager.hh +++ b/src/rascal/structure_managers/structure_manager.hh @@ -1074,7 +1074,8 @@ namespace rascal { /** * Getter for a ClusterRefKey refering to the current j-atom of the - * ij-pair. + * ij-pair. If atom j is a ghost atom the function returns the corresponding + * within-cell atom. * * if you try to use this function and Order != 2 then * you will get an error about not finding the function to call From a33ff8e64daecb637fb79d9334712eab09b1898c Mon Sep 17 00:00:00 2001 From: Guillaume Fraux Date: Mon, 13 Jun 2022 18:02:54 +0200 Subject: [PATCH 28/29] Download wigxjpf from a github mirror instead of http://fy.chalmers.se/ (#412) --- cmake/wigxjpf.cmake | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cmake/wigxjpf.cmake b/cmake/wigxjpf.cmake index 0001f74d8..12c5f17d1 100644 --- a/cmake/wigxjpf.cmake +++ b/cmake/wigxjpf.cmake @@ -3,7 +3,7 @@ set(SOURCE_DIR "${_wigxjpf_external_dir}/${package}") download_external_project(wigxjpf - URL "http://fy.chalmers.se/subatom/wigxjpf/wigxjpf-${_wigxjpf_version}.tar.gz" + URL "https://github.com/lab-cosmo/wigxjpf/archive/refs/tags/${_wigxjpf_version}.tar.gz" BACKEND NONE THIRD_PARTY_SRC_DIR ${_wigxjpf_external_dir} BUILD_COMMAND "make -C ${SOURCE_DIR}" From 879cb5942a40577ea005842227712848f361ab7f Mon Sep 17 00:00:00 2001 From: alexgo Date: Tue, 24 Aug 2021 12:40:05 +0200 Subject: [PATCH 29/29] add cpp information to rascal model json * cpp representation and kernel information is now included in rascal's model json file. * weights are now always flattened to one dimension for consistency in the models format. --- bindings/rascal/models/kernels.py | 12 ++++++++---- bindings/rascal/models/krr.py | 3 +-- .../rascal/representations/spherical_covariants.py | 14 ++++++++++---- .../rascal/representations/spherical_expansion.py | 14 ++++++++++---- .../rascal/representations/spherical_invariants.py | 14 ++++++++++---- 5 files changed, 39 insertions(+), 18 deletions(-) diff --git a/bindings/rascal/models/kernels.py b/bindings/rascal/models/kernels.py index 0b98a0431..8552ae4d9 100644 --- a/bindings/rascal/models/kernels.py +++ b/bindings/rascal/models/kernels.py @@ -108,12 +108,16 @@ def _get_init_params(self): # I think not needed def _set_data(self, data): super()._set_data(data) - # allows to load deprecated models + # allows to load deprecated models if "cpp_kernel" in data.keys(): - self._kernel = self._kernel.from_dict(data["cpp_kernel"]) + self._kernel = self._kernel.from_dict(data["cpp_kernel"]) else: - #TODO(alex)TODO(max) put this into logger - print("WARNING: you loaded a deprecated model. Please dump and reload the model to update it. The model parameters will not change, only the format.") + print( + "WARNING: a deprecated model was loaded. Key 'cpp_kernel' " + "was not found in model. Please dump and reload the model " + "to update it. The model parameters will not change, only " + "the format." + ) def _get_data(self): data = super()._get_data() diff --git a/bindings/rascal/models/krr.py b/bindings/rascal/models/krr.py index 772770f44..37a74e229 100644 --- a/bindings/rascal/models/krr.py +++ b/bindings/rascal/models/krr.py @@ -210,14 +210,13 @@ def predict_stress(self, managers, KNM=None): return -neg_stress - # TODO(alex) check if this does not break things @property def weights(self): return self._weights @weights.setter def weights(self, weights): - self._weights = weights.reshape(-1, 1) + self._weights = weights.reshape(-1) def _get_init_params(self): init_params = dict( diff --git a/bindings/rascal/representations/spherical_covariants.py b/bindings/rascal/representations/spherical_covariants.py index 36c0cb865..0dff329bc 100644 --- a/bindings/rascal/representations/spherical_covariants.py +++ b/bindings/rascal/representations/spherical_covariants.py @@ -378,12 +378,18 @@ def _get_init_params(self): def _set_data(self, data): super()._set_data(data) - # allows to load deprecated models + # allows to load deprecated models if "cpp_representation" in data.keys(): - self._representation = self._representation.from_dict(data["cpp_representation"]) + self._representation = self._representation.from_dict( + data["cpp_representation"] + ) else: - #TODO(alex)TODO(max) put this into logger - print("WARNING: you loaded a deprecated model. Please dump and reload the model to update it. The model parameters will not change, only the format.") + print( + "WARNING: a deprecated model was loaded. Key " + "'cpp_representation' was not found in model. Please dump and " + "reload the model to update it. The model parameters will not " + "change, only the format." + ) def _get_data(self): data = super()._get_data() diff --git a/bindings/rascal/representations/spherical_expansion.py b/bindings/rascal/representations/spherical_expansion.py index cdf8f93e2..ffb03f68c 100644 --- a/bindings/rascal/representations/spherical_expansion.py +++ b/bindings/rascal/representations/spherical_expansion.py @@ -329,12 +329,18 @@ def _get_init_params(self): def _set_data(self, data): super()._set_data(data) - # allows to load deprecated models + # allows to load deprecated models if "cpp_representation" in data.keys(): - self._representation = self._representation.from_dict(data["cpp_representation"]) + self._representation = self._representation.from_dict( + data["cpp_representation"] + ) else: - #TODO(alex)TODO(max) put this into logger - print("WARNING: you loaded a deprecated model. Please dump and reload the model to update it. The model parameters will not change, only the format.") + print( + "WARNING: a deprecated model was loaded. Key " + "'cpp_representation' was not found in model. Please dump and " + "reload the model to update it. The model parameters will not " + "change, only the format." + ) def _get_data(self): data = super()._get_data() diff --git a/bindings/rascal/representations/spherical_invariants.py b/bindings/rascal/representations/spherical_invariants.py index 846f6279e..0f8743435 100644 --- a/bindings/rascal/representations/spherical_invariants.py +++ b/bindings/rascal/representations/spherical_invariants.py @@ -478,12 +478,18 @@ def _get_init_params(self): # a cpp readable dict/json is dumped into "data" of the representation dict/json def _set_data(self, data): super()._set_data(data) - # allows to load deprecated models + # allows to load deprecated models if "cpp_representation" in data.keys(): - self._representation = self._representation.from_dict(data["cpp_representation"]) + self._representation = self._representation.from_dict( + data["cpp_representation"] + ) else: - #TODO(alex)TODO(max) put this into logger - print("WARNING: you loaded a deprecated model. Please dump and reload the model to update it. The model parameters will not change, only the format.") + print( + "WARNING: a deprecated model was loaded. Key " + "'cpp_representation' was not found in model. Please dump and " + "reload the model to update it. The model parameters will not " + "change, only the format." + ) def _get_data(self): data = super()._get_data()