Index _ | A | B | C | D | E | F | G | H | I | J | K | L | M | N | O | P | Q | R | S | T | U | V | Z _ __contains__() (metatensor.Labels method) (metatensor.torch.Labels method) __eq__() (metatensor.Labels method) (metatensor.labels.LabelsEntry method) (metatensor.torch.atomistic.NeighborListOptions method) (metatensor.torch.Labels method) (metatensor.torch.LabelsEntry method) __getitem__() (metatensor.Labels method) (metatensor.labels.LabelsEntry method) (metatensor.learn.Dataset method) (metatensor.learn.IndexedDataset method) (metatensor.TensorMap method) (metatensor.torch.Labels method) (metatensor.torch.LabelsEntry method) (metatensor.torch.TensorMap method) __len__() (metatensor.Labels method) (metatensor.labels.LabelsEntry method) (metatensor.torch.Labels method) (metatensor.torch.LabelsEntry method) (metatensor.torch.TensorMap method) __ne__() (metatensor.Labels method) (metatensor.labels.LabelsEntry method) (metatensor.torch.atomistic.NeighborListOptions method) (metatensor.torch.Labels method) (metatensor.torch.LabelsEntry method) A abs() (in module metatensor) add() (in module metatensor) add_data() (metatensor.torch.atomistic.System method) add_gradient() (metatensor.TensorBlock method) (metatensor.torch.TensorBlock method) add_neighbor_list() (metatensor.torch.atomistic.System method) add_requestor() (metatensor.torch.atomistic.NeighborListOptions method) additional_outputs (metatensor.torch.atomistic.ase_calculator.MetatensorCalculator attribute) allclose() (in module metatensor) allclose_block() (in module metatensor) allclose_block_raise() (in module metatensor) allclose_raise() (in module metatensor) append() (metatensor.Labels method) (metatensor.torch.Labels method) append_dimension() (in module metatensor) Array (class in metatensor.data) atomic_types (metatensor.torch.atomistic.ModelCapabilities attribute) authors (metatensor.torch.atomistic.ModelMetadata attribute) B block() (metatensor.TensorMap method) (metatensor.torch.TensorMap method) block_by_id() (metatensor.TensorMap method) (metatensor.torch.TensorMap method) block_from_array() (in module metatensor) blocks() (metatensor.TensorMap method) (metatensor.torch.TensorMap method) blocks_by_id() (metatensor.TensorMap method) (metatensor.torch.TensorMap method) blocks_matching() (metatensor.TensorMap method) (metatensor.torch.TensorMap method) C calculate() (metatensor.torch.atomistic.ase_calculator.MetatensorCalculator method) capabilities() (metatensor.torch.atomistic.MetatensorAtomisticModel method) cell (metatensor.torch.atomistic.System property) check_atomistic_model() (in module metatensor.torch.atomistic) checks_enabled() (in module metatensor) cmake_prefix_path (in module metatensor.utils) column() (metatensor.Labels method) (metatensor.torch.Labels method) component_names (metatensor.TensorMap property) (metatensor.torch.TensorMap property) components (metatensor.TensorBlock property) (metatensor.torch.TensorBlock property) components_to_properties() (metatensor.TensorMap method) (metatensor.torch.TensorMap method) copy() (metatensor.TensorBlock method) (metatensor.TensorMap method) (metatensor.torch.TensorBlock method) (metatensor.torch.TensorMap method) create_numpy_array() (in module metatensor.io) create_torch_array() (in module metatensor.io) cutoff (metatensor.torch.atomistic.NeighborListOptions property) D DataLoader (class in metatensor.learn) Dataset (class in metatensor.learn) description (metatensor.torch.atomistic.ModelMetadata attribute) detach() (in module metatensor) detach_block() (in module metatensor) device (metatensor.Labels property) (metatensor.labels.LabelsEntry property) (metatensor.TensorBlock property) (metatensor.TensorMap property) (metatensor.torch.atomistic.System property) (metatensor.torch.Labels property) (metatensor.torch.TensorBlock property) (metatensor.torch.TensorMap property) DeviceWarning (class in metatensor) divide() (in module metatensor) dot() (in module metatensor) drop_blocks() (in module metatensor) dtype (metatensor.TensorBlock property) (metatensor.TensorMap property) (metatensor.torch.atomistic.ModelCapabilities property) (metatensor.torch.atomistic.System property) (metatensor.torch.TensorBlock property) (metatensor.torch.TensorMap property) E empty() (metatensor.Labels static method) (metatensor.torch.Labels static method) empty_like() (in module metatensor) empty_like_block() (in module metatensor) engine_cutoff() (metatensor.torch.atomistic.NeighborListOptions method) engine_interaction_range() (metatensor.torch.atomistic.ModelCapabilities method) entry() (metatensor.Labels method) (metatensor.torch.Labels method) equal() (in module metatensor) equal_block() (in module metatensor) equal_block_raise() (in module metatensor) equal_metadata() (in module metatensor) equal_metadata_block() (in module metatensor) equal_metadata_block_raise() (in module metatensor) equal_metadata_raise() (in module metatensor) equal_raise() (in module metatensor) EquivariantLinear (class in metatensor.learn.nn) EquivariantTransformation (class in metatensor.learn.nn) explicit_gradients (metatensor.torch.atomistic.ModelOutput attribute) export() (metatensor.torch.atomistic.MetatensorAtomisticModel method) ExternalCpuArray (class in metatensor.data) extra (metatensor.torch.atomistic.ModelMetadata attribute) F forward() (metatensor.learn.nn.EquivariantLinear method) (metatensor.learn.nn.EquivariantTransformation method) (metatensor.learn.nn.InvariantLayerNorm method) (metatensor.learn.nn.InvariantReLU method) (metatensor.learn.nn.InvariantSiLU method) (metatensor.learn.nn.InvariantTanh method) (metatensor.learn.nn.LayerNorm method) (metatensor.learn.nn.Linear method) (metatensor.learn.nn.ModuleMap method) (metatensor.learn.nn.ReLU method) (metatensor.learn.nn.Sequential method) (metatensor.learn.nn.SiLU method) (metatensor.learn.nn.Tanh method) (metatensor.torch.atomistic.MetatensorAtomisticModel method) (metatensor.torch.atomistic.ModelInterface method) from_dict() (metatensor.learn.Dataset class method) (metatensor.learn.IndexedDataset class method) from_module() (metatensor.learn.nn.ModuleMap class method) full_list (metatensor.torch.atomistic.NeighborListOptions property) G get_data() (metatensor.torch.atomistic.System method) get_module() (metatensor.learn.nn.ModuleMap method) get_neighbor_list() (metatensor.torch.atomistic.System method) get_sample() (metatensor.learn.IndexedDataset method) gradient() (metatensor.TensorBlock method) (metatensor.torch.TensorBlock method) gradients() (metatensor.TensorBlock method) (metatensor.torch.TensorBlock method) gradients_list() (metatensor.TensorBlock method) (metatensor.torch.TensorBlock method) group() (in module metatensor.learn.data) group_and_join() (in module metatensor.learn.data) H has_gradient() (metatensor.TensorBlock method) (metatensor.torch.TensorBlock method) I in_keys (metatensor.learn.nn.ModuleMap property) IndexedDataset (class in metatensor.learn) insert() (metatensor.Labels method) (metatensor.torch.Labels method) insert_dimension() (in module metatensor) interaction_range (metatensor.torch.atomistic.ModelCapabilities attribute) intersection() (metatensor.Labels method) (metatensor.torch.Labels method) intersection_and_mapping() (metatensor.Labels method) (metatensor.torch.Labels method) InvariantLayerNorm (class in metatensor.learn.nn) InvariantReLU (class in metatensor.learn.nn) InvariantSiLU (class in metatensor.learn.nn) InvariantTanh (class in metatensor.learn.nn) is_contiguous() (in module metatensor) is_contiguous_block() (in module metatensor) is_view() (metatensor.Labels method) (metatensor.torch.Labels method) items() (metatensor.TensorMap method) (metatensor.torch.TensorMap method) J join() (in module metatensor) K keys (metatensor.TensorMap property) (metatensor.torch.TensorMap property) keys_to_properties() (metatensor.TensorMap method) (metatensor.torch.TensorMap method) keys_to_samples() (metatensor.TensorMap method) (metatensor.torch.TensorMap method) known_data() (metatensor.torch.atomistic.System method) known_neighbor_lists() (metatensor.torch.atomistic.System method) L Labels (class in metatensor) (class in metatensor.torch) LabelsEntry (class in metatensor.labels) (class in metatensor.torch) LabelsValues (class in metatensor.labels) LayerNorm (class in metatensor.learn.nn) length_unit (metatensor.torch.atomistic.ModelCapabilities property) (metatensor.torch.atomistic.ModelEvaluationOptions property) (metatensor.torch.atomistic.NeighborListOptions property) Linear (class in metatensor.learn.nn) load() (in module metatensor) (in module metatensor.torch) (metatensor.Labels static method) (metatensor.TensorBlock static method) (metatensor.TensorMap static method) (metatensor.torch.Labels static method) (metatensor.torch.TensorBlock static method) (metatensor.torch.TensorMap static method) load_atomistic_model() (in module metatensor.torch.atomistic) load_block() (in module metatensor) (in module metatensor.torch) load_block_buffer() (in module metatensor.io) (in module metatensor.torch) load_block_buffer_custom_array() (in module metatensor.io) load_block_custom_array() (in module metatensor.io) load_buffer() (in module metatensor.io) (in module metatensor.torch) (metatensor.Labels static method) (metatensor.TensorBlock static method) (metatensor.TensorMap static method) (metatensor.torch.Labels static method) (metatensor.torch.TensorBlock static method) (metatensor.torch.TensorMap static method) load_buffer_custom_array() (in module metatensor.io) load_custom_array() (in module metatensor.io) load_labels() (in module metatensor) (in module metatensor.torch) load_labels_buffer() (in module metatensor.io) (in module metatensor.torch) load_model_extensions() (in module metatensor.torch.atomistic) lstsq() (in module metatensor) M make_contiguous() (in module metatensor) make_contiguous_block() (in module metatensor) mean_over_samples() (in module metatensor) mean_over_samples_block() (in module metatensor) metadata() (metatensor.torch.atomistic.ase_calculator.MetatensorCalculator method) (metatensor.torch.atomistic.MetatensorAtomisticModel method) metatensor.operations.manipulate_dimension module metatensor.operations.reduce_over_samples module metatensor::DataArrayBase (C++ class) metatensor::DataArrayBase::copy (C++ function) metatensor::DataArrayBase::create (C++ function) metatensor::DataArrayBase::data (C++ function) metatensor::DataArrayBase::DataArrayBase (C++ function), [1] metatensor::DataArrayBase::move_samples_from (C++ function) metatensor::DataArrayBase::operator= (C++ function), [1] metatensor::DataArrayBase::origin (C++ function) metatensor::DataArrayBase::reshape (C++ function) metatensor::DataArrayBase::shape (C++ function) metatensor::DataArrayBase::swap_axes (C++ function) metatensor::DataArrayBase::to_mts_array_t (C++ function) metatensor::details::default_create_array (C++ function) metatensor::EmptyDataArray (C++ class) metatensor::EmptyDataArray::EmptyDataArray (C++ function), [1], [2] metatensor::EmptyDataArray::operator= (C++ function), [1] metatensor::Error (C++ class) metatensor::Error::Error (C++ function) metatensor::io::load (C++ function) metatensor::io::load_block (C++ function) metatensor::io::load_block_buffer (C++ function), [1] metatensor::io::load_buffer (C++ function), [1] metatensor::io::load_labels (C++ function) metatensor::io::load_labels_buffer (C++ function), [1] metatensor::io::save (C++ function), [1], [2] metatensor::io::save_buffer (C++ function), [1], [2] metatensor::Labels (C++ class) metatensor::Labels::as_mts_labels_t (C++ function) metatensor::Labels::count (C++ function) metatensor::Labels::Labels (C++ function), [1], [2], [3], [4] metatensor::Labels::load (C++ function) metatensor::Labels::load_buffer (C++ function), [1] metatensor::Labels::names (C++ function) metatensor::Labels::operator= (C++ function), [1] metatensor::Labels::position (C++ function), [1], [2], [3] metatensor::Labels::save (C++ function) metatensor::Labels::save_buffer (C++ function), [1] metatensor::Labels::select (C++ function), [1] metatensor::Labels::set_intersection (C++ function), [1] metatensor::Labels::set_union (C++ function), [1] metatensor::Labels::set_user_data (C++ function) metatensor::Labels::size (C++ function) metatensor::Labels::user_data (C++ function) metatensor::Labels::values (C++ function) metatensor::LabelsUserData (C++ class) metatensor::LabelsUserData::LabelsUserData (C++ function), [1], [2] metatensor::LabelsUserData::operator= (C++ function), [1] metatensor::NDArray (C++ class) metatensor::NDArray::data (C++ function), [1] metatensor::NDArray::is_empty (C++ function) metatensor::NDArray::is_view (C++ function) metatensor::NDArray::NDArray (C++ function), [1], [2], [3], [4], [5] metatensor::NDArray::operator() (C++ function), [1] metatensor::NDArray::operator= (C++ function), [1] metatensor::NDArray::shape (C++ function) metatensor::SimpleDataArray (C++ class) metatensor::SimpleDataArray::from_mts_array (C++ function), [1] metatensor::SimpleDataArray::operator= (C++ function), [1] metatensor::SimpleDataArray::SimpleDataArray (C++ function), [1], [2], [3] metatensor::SimpleDataArray::view (C++ function), [1] metatensor::TensorBlock (C++ class) metatensor::TensorBlock::add_gradient (C++ function) metatensor::TensorBlock::as_mts_block_t (C++ function), [1] metatensor::TensorBlock::clone (C++ function) metatensor::TensorBlock::clone_metadata_only (C++ function) metatensor::TensorBlock::components (C++ function) metatensor::TensorBlock::gradient (C++ function) metatensor::TensorBlock::gradients_list (C++ function) metatensor::TensorBlock::labels (C++ function) metatensor::TensorBlock::load (C++ function) metatensor::TensorBlock::load_buffer (C++ function), [1] metatensor::TensorBlock::mts_array (C++ function) metatensor::TensorBlock::operator= (C++ function), [1] metatensor::TensorBlock::properties (C++ function) metatensor::TensorBlock::samples (C++ function) metatensor::TensorBlock::save (C++ function) metatensor::TensorBlock::save_buffer (C++ function), [1] metatensor::TensorBlock::TensorBlock (C++ function), [1], [2] metatensor::TensorBlock::unsafe_from_ptr (C++ function) metatensor::TensorBlock::unsafe_view_from_ptr (C++ function) metatensor::TensorBlock::values (C++ function) metatensor::TensorBlock::values_shape (C++ function) metatensor::TensorMap (C++ class) metatensor::TensorMap::as_mts_tensormap_t (C++ function), [1] metatensor::TensorMap::block_by_id (C++ function) metatensor::TensorMap::blocks_matching (C++ function) metatensor::TensorMap::clone (C++ function) metatensor::TensorMap::clone_metadata_only (C++ function) metatensor::TensorMap::components_to_properties (C++ function), [1] metatensor::TensorMap::keys (C++ function) metatensor::TensorMap::keys_to_properties (C++ function), [1], [2] metatensor::TensorMap::keys_to_samples (C++ function), [1], [2] metatensor::TensorMap::load (C++ function) metatensor::TensorMap::load_buffer (C++ function), [1] metatensor::TensorMap::operator= (C++ function), [1] metatensor::TensorMap::save (C++ function) metatensor::TensorMap::save_buffer (C++ function), [1] metatensor::TensorMap::TensorMap (C++ function), [1], [2], [3] metatensor_torch::check_atomistic_model (C++ function) metatensor_torch::LabelsEntryHolder (C++ class) metatensor_torch::LabelsEntryHolder::device (C++ function) metatensor_torch::LabelsEntryHolder::getitem (C++ function) metatensor_torch::LabelsEntryHolder::LabelsEntryHolder (C++ function) metatensor_torch::LabelsEntryHolder::names (C++ function) metatensor_torch::LabelsEntryHolder::operator[] (C++ function), [1] metatensor_torch::LabelsEntryHolder::print (C++ function) metatensor_torch::LabelsEntryHolder::repr (C++ function) metatensor_torch::LabelsEntryHolder::size (C++ function) metatensor_torch::LabelsEntryHolder::values (C++ function) metatensor_torch::LabelsHolder (C++ class) metatensor_torch::LabelsHolder::append (C++ function) metatensor_torch::LabelsHolder::as_metatensor (C++ function) metatensor_torch::LabelsHolder::column (C++ function) metatensor_torch::LabelsHolder::count (C++ function) metatensor_torch::LabelsHolder::create (C++ function) metatensor_torch::LabelsHolder::device (C++ function) metatensor_torch::LabelsHolder::empty (C++ function) metatensor_torch::LabelsHolder::insert (C++ function) metatensor_torch::LabelsHolder::intersection_and_mapping (C++ function) metatensor_torch::LabelsHolder::is_view (C++ function) metatensor_torch::LabelsHolder::LabelsHolder (C++ function), [1] metatensor_torch::LabelsHolder::load (C++ function) metatensor_torch::LabelsHolder::load_buffer (C++ function) metatensor_torch::LabelsHolder::names (C++ function) metatensor_torch::LabelsHolder::permute (C++ function) metatensor_torch::LabelsHolder::position (C++ function) metatensor_torch::LabelsHolder::print (C++ function) metatensor_torch::LabelsHolder::range (C++ function) metatensor_torch::LabelsHolder::remove (C++ function) metatensor_torch::LabelsHolder::rename (C++ function) metatensor_torch::LabelsHolder::repr (C++ function) metatensor_torch::LabelsHolder::save (C++ function) metatensor_torch::LabelsHolder::save_buffer (C++ function) metatensor_torch::LabelsHolder::select (C++ function) metatensor_torch::LabelsHolder::set_intersection (C++ function) metatensor_torch::LabelsHolder::set_union (C++ function) metatensor_torch::LabelsHolder::single (C++ function) metatensor_torch::LabelsHolder::size (C++ function) metatensor_torch::LabelsHolder::str (C++ function) metatensor_torch::LabelsHolder::to (C++ function), [1] metatensor_torch::LabelsHolder::to_owned (C++ function) metatensor_torch::LabelsHolder::union_and_mapping (C++ function) metatensor_torch::LabelsHolder::values (C++ function) metatensor_torch::LabelsHolder::view (C++ function) metatensor_torch::load (C++ function) metatensor_torch::load_atomistic_model (C++ function) metatensor_torch::load_block (C++ function) metatensor_torch::load_block_buffer (C++ function) metatensor_torch::load_buffer (C++ function) metatensor_torch::load_labels (C++ function) metatensor_torch::load_labels_buffer (C++ function) metatensor_torch::load_model_extensions (C++ function) metatensor_torch::ModelCapabilities (C++ type) metatensor_torch::ModelCapabilitiesHolder (C++ class) metatensor_torch::ModelCapabilitiesHolder::atomic_types (C++ member) metatensor_torch::ModelCapabilitiesHolder::dtype (C++ function) metatensor_torch::ModelCapabilitiesHolder::engine_interaction_range (C++ function) metatensor_torch::ModelCapabilitiesHolder::from_json (C++ function) metatensor_torch::ModelCapabilitiesHolder::interaction_range (C++ member) metatensor_torch::ModelCapabilitiesHolder::length_unit (C++ function) metatensor_torch::ModelCapabilitiesHolder::ModelCapabilitiesHolder (C++ function) metatensor_torch::ModelCapabilitiesHolder::outputs (C++ function) metatensor_torch::ModelCapabilitiesHolder::set_dtype (C++ function) metatensor_torch::ModelCapabilitiesHolder::set_length_unit (C++ function) metatensor_torch::ModelCapabilitiesHolder::set_outputs (C++ function) metatensor_torch::ModelCapabilitiesHolder::supported_devices (C++ member) metatensor_torch::ModelCapabilitiesHolder::to_json (C++ function) metatensor_torch::ModelEvaluationOptions (C++ type) metatensor_torch::ModelEvaluationOptionsHolder (C++ class) metatensor_torch::ModelEvaluationOptionsHolder::from_json (C++ function) metatensor_torch::ModelEvaluationOptionsHolder::get_selected_atoms (C++ function) metatensor_torch::ModelEvaluationOptionsHolder::length_unit (C++ function) metatensor_torch::ModelEvaluationOptionsHolder::ModelEvaluationOptionsHolder (C++ function) metatensor_torch::ModelEvaluationOptionsHolder::outputs (C++ member) metatensor_torch::ModelEvaluationOptionsHolder::set_length_unit (C++ function) metatensor_torch::ModelEvaluationOptionsHolder::set_selected_atoms (C++ function) metatensor_torch::ModelEvaluationOptionsHolder::to_json (C++ function) metatensor_torch::ModelMetadata (C++ type) metatensor_torch::ModelMetadataHolder (C++ class) metatensor_torch::ModelMetadataHolder::authors (C++ member) metatensor_torch::ModelMetadataHolder::description (C++ member) metatensor_torch::ModelMetadataHolder::extra (C++ member) metatensor_torch::ModelMetadataHolder::from_json (C++ function) metatensor_torch::ModelMetadataHolder::ModelMetadataHolder (C++ function) metatensor_torch::ModelMetadataHolder::name (C++ member) metatensor_torch::ModelMetadataHolder::print (C++ function) metatensor_torch::ModelMetadataHolder::references (C++ member) metatensor_torch::ModelMetadataHolder::to_json (C++ function) metatensor_torch::ModelOutput (C++ type) metatensor_torch::ModelOutputHolder (C++ class) metatensor_torch::ModelOutputHolder::explicit_gradients (C++ member) metatensor_torch::ModelOutputHolder::from_json (C++ function) metatensor_torch::ModelOutputHolder::ModelOutputHolder (C++ function) metatensor_torch::ModelOutputHolder::per_atom (C++ member) metatensor_torch::ModelOutputHolder::quantity (C++ function) metatensor_torch::ModelOutputHolder::set_quantity (C++ function) metatensor_torch::ModelOutputHolder::set_unit (C++ function) metatensor_torch::ModelOutputHolder::to_json (C++ function) metatensor_torch::ModelOutputHolder::unit (C++ function) metatensor_torch::NeighborListOptions (C++ type) metatensor_torch::NeighborListOptionsHolder (C++ class) metatensor_torch::NeighborListOptionsHolder::add_requestor (C++ function) metatensor_torch::NeighborListOptionsHolder::cutoff (C++ function) metatensor_torch::NeighborListOptionsHolder::engine_cutoff (C++ function) metatensor_torch::NeighborListOptionsHolder::from_json (C++ function) metatensor_torch::NeighborListOptionsHolder::full_list (C++ function) metatensor_torch::NeighborListOptionsHolder::length_unit (C++ function) metatensor_torch::NeighborListOptionsHolder::NeighborListOptionsHolder (C++ function) metatensor_torch::NeighborListOptionsHolder::repr (C++ function) metatensor_torch::NeighborListOptionsHolder::requestors (C++ function) metatensor_torch::NeighborListOptionsHolder::set_length_unit (C++ function) metatensor_torch::NeighborListOptionsHolder::str (C++ function) metatensor_torch::NeighborListOptionsHolder::strict (C++ function) metatensor_torch::NeighborListOptionsHolder::to_json (C++ function) metatensor_torch::save (C++ function), [1], [2] metatensor_torch::save_buffer (C++ function), [1], [2] metatensor_torch::System (C++ type) metatensor_torch::SystemHolder (C++ class) metatensor_torch::SystemHolder::add_data (C++ function) metatensor_torch::SystemHolder::add_neighbor_list (C++ function) metatensor_torch::SystemHolder::cell (C++ function) metatensor_torch::SystemHolder::device (C++ function) metatensor_torch::SystemHolder::get_data (C++ function) metatensor_torch::SystemHolder::get_neighbor_list (C++ function) metatensor_torch::SystemHolder::known_data (C++ function) metatensor_torch::SystemHolder::known_neighbor_lists (C++ function) metatensor_torch::SystemHolder::pbc (C++ function) metatensor_torch::SystemHolder::positions (C++ function) metatensor_torch::SystemHolder::scalar_type (C++ function) metatensor_torch::SystemHolder::set_cell (C++ function) metatensor_torch::SystemHolder::set_pbc (C++ function) metatensor_torch::SystemHolder::set_positions (C++ function) metatensor_torch::SystemHolder::set_types (C++ function) metatensor_torch::SystemHolder::size (C++ function) metatensor_torch::SystemHolder::str (C++ function) metatensor_torch::SystemHolder::SystemHolder (C++ function) metatensor_torch::SystemHolder::to (C++ function) metatensor_torch::SystemHolder::to_positional (C++ function) metatensor_torch::SystemHolder::types (C++ function) metatensor_torch::TensorBlockHolder (C++ class) metatensor_torch::TensorBlockHolder::add_gradient (C++ function) metatensor_torch::TensorBlockHolder::as_metatensor (C++ function) metatensor_torch::TensorBlockHolder::components (C++ function) metatensor_torch::TensorBlockHolder::copy (C++ function) metatensor_torch::TensorBlockHolder::device (C++ function) metatensor_torch::TensorBlockHolder::gradient (C++ function) metatensor_torch::TensorBlockHolder::gradients (C++ function) metatensor_torch::TensorBlockHolder::gradients_list (C++ function) metatensor_torch::TensorBlockHolder::has_gradient (C++ function) metatensor_torch::TensorBlockHolder::labels (C++ function) metatensor_torch::TensorBlockHolder::len (C++ function) metatensor_torch::TensorBlockHolder::load (C++ function) metatensor_torch::TensorBlockHolder::load_buffer (C++ function) metatensor_torch::TensorBlockHolder::properties (C++ function) metatensor_torch::TensorBlockHolder::repr (C++ function) metatensor_torch::TensorBlockHolder::samples (C++ function) metatensor_torch::TensorBlockHolder::save (C++ function) metatensor_torch::TensorBlockHolder::save_buffer (C++ function) metatensor_torch::TensorBlockHolder::scalar_type (C++ function) metatensor_torch::TensorBlockHolder::shape (C++ function) metatensor_torch::TensorBlockHolder::TensorBlockHolder (C++ function), [1] metatensor_torch::TensorBlockHolder::to (C++ function) metatensor_torch::TensorBlockHolder::to_positional (C++ function) metatensor_torch::TensorBlockHolder::values (C++ function) metatensor_torch::TensorMapHolder (C++ class) metatensor_torch::TensorMapHolder::as_metatensor (C++ function) metatensor_torch::TensorMapHolder::block (C++ function), [1], [2] metatensor_torch::TensorMapHolder::block_by_id (C++ function) metatensor_torch::TensorMapHolder::block_torch (C++ function) metatensor_torch::TensorMapHolder::blocks (C++ function), [1], [2], [3] metatensor_torch::TensorMapHolder::blocks_by_id (C++ function) metatensor_torch::TensorMapHolder::blocks_matching (C++ function) metatensor_torch::TensorMapHolder::blocks_torch (C++ function) metatensor_torch::TensorMapHolder::component_names (C++ function) metatensor_torch::TensorMapHolder::components_to_properties (C++ function) metatensor_torch::TensorMapHolder::copy (C++ function) metatensor_torch::TensorMapHolder::device (C++ function) metatensor_torch::TensorMapHolder::items (C++ function) metatensor_torch::TensorMapHolder::keys (C++ function) metatensor_torch::TensorMapHolder::keys_to_properties (C++ function) metatensor_torch::TensorMapHolder::keys_to_samples (C++ function) metatensor_torch::TensorMapHolder::load (C++ function) metatensor_torch::TensorMapHolder::load_buffer (C++ function) metatensor_torch::TensorMapHolder::print (C++ function) metatensor_torch::TensorMapHolder::property_names (C++ function) metatensor_torch::TensorMapHolder::sample_names (C++ function) metatensor_torch::TensorMapHolder::save (C++ function) metatensor_torch::TensorMapHolder::save_buffer (C++ function) metatensor_torch::TensorMapHolder::scalar_type (C++ function) metatensor_torch::TensorMapHolder::TensorMapHolder (C++ function) metatensor_torch::TensorMapHolder::to (C++ function) metatensor_torch::TensorMapHolder::to_positional (C++ function) metatensor_torch::TorchLabels (C++ type) metatensor_torch::TorchLabelsEntry (C++ type) metatensor_torch::TorchTensorBlock (C++ type) metatensor_torch::TorchTensorMap (C++ type) metatensor_torch::unit_conversion_factor (C++ function) metatensor_torch::version (C++ function) METATENSOR_TORCH_VERSION (C macro) METATENSOR_TORCH_VERSION_MAJOR (C macro) METATENSOR_TORCH_VERSION_MINOR (C macro) METATENSOR_TORCH_VERSION_PATCH (C macro) METATENSOR_VERSION (C macro) METATENSOR_VERSION_MAJOR (C macro) METATENSOR_VERSION_MINOR (C macro) METATENSOR_VERSION_PATCH (C macro) MetatensorAtomisticModel (class in metatensor.torch.atomistic) MetatensorCalculator (class in metatensor.torch.atomistic.ase_calculator) MetatensorError (class in metatensor) ModelCapabilities (class in metatensor.torch.atomistic) ModelEvaluationOptions (class in metatensor.torch.atomistic) ModelInterface (class in metatensor.torch.atomistic) ModelMetadata (class in metatensor.torch.atomistic) ModelOutput (class in metatensor.torch.atomistic) module metatensor.operations.manipulate_dimension metatensor.operations.reduce_over_samples module (metatensor.torch.atomistic.MetatensorAtomisticModel attribute) ModuleMap (class in metatensor.learn.nn) mts_array_t (C struct) mts_array_t.copy (C var) mts_array_t.create (C var) mts_array_t.data (C var) mts_array_t.destroy (C var) mts_array_t.move_samples_from (C var) mts_array_t.origin (C var) mts_array_t.ptr (C var) mts_array_t.reshape (C var) mts_array_t.shape (C var) mts_array_t.swap_axes (C var) mts_block (C function) mts_block_add_gradient (C function) mts_block_copy (C function) mts_block_data (C function) mts_block_free (C function) mts_block_gradient (C function) mts_block_gradients_list (C function) mts_block_labels (C function) mts_block_load (C function) mts_block_load_buffer (C function) mts_block_save (C function) mts_block_save_buffer (C function) mts_block_t (C type) MTS_BUFFER_SIZE_ERROR (C macro) mts_create_array_callback_t (C type) mts_disable_panic_printing (C function) mts_get_data_origin (C function) MTS_INTERNAL_ERROR (C macro) MTS_INVALID_PARAMETER_ERROR (C macro) mts_labels_clone (C function) mts_labels_create (C function) mts_labels_free (C function) mts_labels_intersection (C function) mts_labels_load (C function) mts_labels_load_buffer (C function) mts_labels_position (C function) mts_labels_save (C function) mts_labels_save_buffer (C function) mts_labels_select (C function) mts_labels_set_user_data (C function) mts_labels_t (C struct) mts_labels_t.count (C var) mts_labels_t.internal_ptr_ (C var) mts_labels_t.names (C var) mts_labels_t.size (C var) mts_labels_t.values (C var) mts_labels_union (C function) mts_labels_user_data (C function) mts_last_error (C function) mts_realloc_buffer_t (C type) mts_register_data_origin (C function) mts_status_t (C type) MTS_SUCCESS (C macro) mts_tensormap (C function) mts_tensormap_block_by_id (C function) mts_tensormap_blocks_matching (C function) mts_tensormap_components_to_properties (C function) mts_tensormap_copy (C function) mts_tensormap_free (C function) mts_tensormap_keys (C function) mts_tensormap_keys_to_properties (C function) mts_tensormap_keys_to_samples (C function) mts_tensormap_load (C function) mts_tensormap_load_buffer (C function) mts_tensormap_save (C function) mts_tensormap_save_buffer (C function) mts_tensormap_t (C type) mts_version (C function) multiply() (in module metatensor) N name (metatensor.torch.atomistic.ModelMetadata attribute) names (metatensor.Labels property) (metatensor.labels.LabelsEntry property) (metatensor.torch.Labels property) (metatensor.torch.LabelsEntry property) NeighborListOptions (class in metatensor.torch.atomistic) NotEqualError() (in module metatensor) O one_hot() (in module metatensor) ones_like() (in module metatensor) ones_like_block() (in module metatensor) out_properties (metatensor.learn.nn.ModuleMap property) outputs (metatensor.torch.atomistic.ModelCapabilities property) (metatensor.torch.atomistic.ModelEvaluationOptions attribute) P pbc (metatensor.torch.atomistic.System property) per_atom (metatensor.torch.atomistic.ModelOutput attribute) permute() (metatensor.Labels method) (metatensor.torch.Labels method) permute_dimensions() (in module metatensor) position() (metatensor.Labels method) (metatensor.torch.Labels method) positions (metatensor.torch.atomistic.System property) pow() (in module metatensor) print() (metatensor.Labels method) (metatensor.labels.LabelsEntry method) (metatensor.TensorMap method) (metatensor.torch.Labels method) (metatensor.torch.LabelsEntry method) (metatensor.torch.TensorMap method) properties (metatensor.TensorBlock property) (metatensor.torch.TensorBlock property) property_names (metatensor.TensorMap property) (metatensor.torch.TensorMap property) Q quantity (metatensor.torch.atomistic.ModelOutput property) R random_uniform_like() (in module metatensor) random_uniform_like_block() (in module metatensor) range() (metatensor.Labels static method) (metatensor.torch.Labels static method) read_model_metadata() (in module metatensor.torch.atomistic) references (metatensor.torch.atomistic.ModelMetadata attribute) register_autograd_neighbors() (in module metatensor.torch.atomistic) register_external_data_wrapper() (in module metatensor.data) ReLU (class in metatensor.learn.nn) remove() (metatensor.Labels method) (metatensor.torch.Labels method) remove_dimension() (in module metatensor) remove_gradients() (in module metatensor) remove_gradients_block() (in module metatensor) rename() (metatensor.Labels method) (metatensor.torch.Labels method) rename_dimension() (in module metatensor) repr_as_module_dict() (metatensor.learn.nn.ModuleMap method) requested_neighbor_lists() (metatensor.torch.atomistic.MetatensorAtomisticModel method) (metatensor.torch.atomistic.ModelInterface method) requestors() (metatensor.torch.atomistic.NeighborListOptions method) requires_grad() (in module metatensor) requires_grad_block() (in module metatensor) run_model() (metatensor.torch.atomistic.ase_calculator.MetatensorCalculator method) S sample_names (metatensor.TensorMap property) (metatensor.torch.TensorMap property) samples (metatensor.TensorBlock property) (metatensor.torch.TensorBlock property) save() (in module metatensor) (in module metatensor.torch) (metatensor.Labels method) (metatensor.TensorBlock method) (metatensor.TensorMap method) (metatensor.torch.atomistic.MetatensorAtomisticModel method) (metatensor.torch.Labels method) (metatensor.torch.TensorBlock method) (metatensor.torch.TensorMap method) save_buffer() (in module metatensor.io) (in module metatensor.torch) (metatensor.Labels method) (metatensor.TensorBlock method) (metatensor.TensorMap method) (metatensor.torch.Labels method) (metatensor.torch.TensorBlock method) (metatensor.torch.TensorMap method) select() (metatensor.Labels method) (metatensor.torch.Labels method) selected_atoms (metatensor.torch.atomistic.ModelEvaluationOptions property) Sequential (class in metatensor.learn.nn) shape (metatensor.TensorBlock property) (metatensor.torch.TensorBlock property) SiLU (class in metatensor.learn.nn) single() (metatensor.Labels static method) (metatensor.torch.Labels static method) slice() (in module metatensor) slice_block() (in module metatensor) solve (class in metatensor) sort() (in module metatensor) sort_block() (in module metatensor) split() (in module metatensor) split_block() (in module metatensor) std_over_samples() (in module metatensor) std_over_samples_block() (in module metatensor) strict (metatensor.torch.atomistic.NeighborListOptions property) subtract() (in module metatensor) sum_over_samples() (in module metatensor) sum_over_samples_block() (in module metatensor) supported_devices (metatensor.torch.atomistic.ModelCapabilities attribute) System (class in metatensor.torch.atomistic) systems_to_torch() (in module metatensor.torch.atomistic) T Tanh (class in metatensor.learn.nn) TensorBlock (class in metatensor) (class in metatensor.torch) TensorMap (class in metatensor) (class in metatensor.torch) to() (metatensor.Labels method) (metatensor.TensorBlock method) (metatensor.TensorMap method) (metatensor.torch.atomistic.System method) (metatensor.torch.Labels method) (metatensor.torch.TensorBlock method) (metatensor.torch.TensorMap method) to_owned() (metatensor.Labels method) (metatensor.torch.Labels method) types (metatensor.torch.atomistic.System property) U union() (metatensor.Labels method) (metatensor.torch.Labels method) union_and_mapping() (metatensor.Labels method) (metatensor.torch.Labels method) unique_metadata() (in module metatensor) unique_metadata_block() (in module metatensor) unit (metatensor.torch.atomistic.ModelOutput property) unit_conversion_factor() (in module metatensor.torch.atomistic) unsafe_disable_checks() (in module metatensor) unsafe_enable_checks() (in module metatensor) V values (metatensor.Labels property) (metatensor.labels.LabelsEntry property) (metatensor.TensorBlock property) (metatensor.torch.Labels property) (metatensor.torch.LabelsEntry property) (metatensor.torch.TensorBlock property) var_over_samples() (in module metatensor) var_over_samples_block() (in module metatensor) view() (metatensor.Labels method) (metatensor.torch.Labels method) Z zeros_like() (in module metatensor) zeros_like_block() (in module metatensor)