Index

_

__call__() (graph2mat.core.data.metrics.OrbitalMatrixMetric method) (graph2mat.core.modules.graph2mat.Graph2Mat method) (graph2mat.core.modules.matrixblock.MatrixBlock method) (graph2mat.metrics.OrbitalMatrixMetric method) __init__() (graph2mat.bindings.e3nn.modules.edge_operations.E3nnEdgeBlockNodeMix method) (graph2mat.bindings.e3nn.modules.edge_operations.E3nnSimpleEdgeBlock method) (graph2mat.bindings.e3nn.modules.graph2mat.E3nnGraph2Mat method) (graph2mat.bindings.e3nn.modules.matrixblock.E3nnIrrepsMatrixBlock method) (graph2mat.bindings.e3nn.modules.node_operations.E3nnSeparateTSQNodeBlock method) (graph2mat.bindings.e3nn.modules.node_operations.E3nnSimpleNodeBlock method) (graph2mat.bindings.e3nn.modules.preprocessing.E3nnEdgeMessageBlock method) (graph2mat.bindings.e3nn.modules.preprocessing.E3nnInteraction method) (graph2mat.bindings.torch.modules.graph2mat.TorchGraph2Mat method) (graph2mat.core.data.basis.PointBasis method) (graph2mat.core.data.configuration.BasisConfiguration method) (graph2mat.core.data.configuration.OrbitalConfiguration method) (graph2mat.core.data.formats.ConversionManager method) (graph2mat.core.data.matrices.basis_matrix.BasisMatrix method) (graph2mat.core.data.matrices.BasisMatrix method) (graph2mat.core.data.matrices.DensityMatrix method) (graph2mat.core.data.matrices.OrbitalMatrix method) (graph2mat.core.data.matrices.physics.density_matrix.DensityMatrix method) (graph2mat.core.data.matrices.physics.orbital_matrix.OrbitalMatrix method) (graph2mat.core.data.processing.MatrixDataProcessor method) (graph2mat.core.data.table.AtomicTableWithEdges method) (graph2mat.core.data.table.BasisTableWithEdges method) (graph2mat.core.modules.graph2mat.Graph2Mat method) (graph2mat.core.modules.matrixblock.MatrixBlock method) (graph2mat.models.mace.MatrixMACE method) (graph2mat.tools.lightning.callbacks.MatrixWriter method) (graph2mat.tools.lightning.callbacks.PlotMatrixError method) (graph2mat.tools.lightning.callbacks.SamplewiseMetricsLogger method) (graph2mat.tools.lightning.cli.SaveConfigSkipBasisTableCallback method) (graph2mat.tools.lightning.data.MatrixDataModule method) (graph2mat.tools.lightning.model.LitBasisMatrixModel method) (graph2mat.tools.server.api_client.ServerClient method) (graph2mat.tools.server.extrapolation.MatrixTimeSeriesState method) (graph2mat.tools.server.ServerClient method)

A

add_alias() (graph2mat.core.data.formats.Formats class method) (graph2mat.Formats class method) add_arguments_to_parser() (graph2mat.tools.lightning.cli.OrbitalMatrixCLI method) add_basis_to_geometry() (graph2mat.core.data.processing.MatrixDataProcessor method) add_callback() (graph2mat.ConversionManager method) (graph2mat.core.data.formats.ConversionManager method) add_last_matrix() (graph2mat.tools.server.extrapolation.MatrixTimeSeriesState method) add_last_matrix_ref() (graph2mat.tools.server.extrapolation.MatrixTimeSeriesState method) add_next_config() (graph2mat.tools.server.extrapolation.MatrixTimeSeriesState method) add_next_geometry() (graph2mat.tools.server.extrapolation.MatrixTimeSeriesState method) add_processor() (graph2mat.tools.server.extrapolation.MatrixTimeSeriesState method) atom_block_pointer() (graph2mat.AtomicTableWithEdges method) (graph2mat.core.data.table.AtomicTableWithEdges method) atom_block_shape (graph2mat.AtomicTableWithEdges property) (graph2mat.core.data.table.AtomicTableWithEdges property) atom_block_size (graph2mat.AtomicTableWithEdges property) (graph2mat.core.data.table.AtomicTableWithEdges property)

atom_type_to_edge_type() (graph2mat.AtomicTableWithEdges method) (graph2mat.core.data.table.AtomicTableWithEdges method) atom_types (graph2mat.core.data.configuration.OrbitalConfiguration property) (graph2mat.OrbitalConfiguration property) atomic_DM (graph2mat.AtomicTableWithEdges property) (graph2mat.core.data.table.AtomicTableWithEdges property) AtomicTableWithEdges (class in graph2mat) (class in graph2mat.core.data.table) atoms (graph2mat.AtomicTableWithEdges attribute) (graph2mat.core.data.configuration.OrbitalConfiguration property) (graph2mat.core.data.table.AtomicTableWithEdges attribute) (graph2mat.OrbitalConfiguration property) authors (graph2mat.tools.server.server_app.ModelSpecification attribute) avail_models() (graph2mat.tools.server.api_client.ServerClient method) (graph2mat.tools.server.ServerClient method) (in module graph2mat.tools.cli.request)

B

basis (graph2mat.BasisConfiguration attribute) (graph2mat.BasisTableWithEdges attribute), [1] (graph2mat.core.data.basis.PointBasis attribute) (graph2mat.core.data.configuration.BasisConfiguration attribute) (graph2mat.core.data.configuration.OrbitalConfiguration attribute) (graph2mat.core.data.table.AtomicTableWithEdges attribute) (graph2mat.core.data.table.BasisTableWithEdges attribute), [1] (graph2mat.OrbitalConfiguration attribute) (graph2mat.PointBasis attribute) (graph2mat.tools.server.server_app.Files attribute) basis_convention (graph2mat.BasisTableWithEdges attribute), [1] (graph2mat.core.data.basis.PointBasis attribute) (graph2mat.core.data.table.AtomicTableWithEdges attribute) (graph2mat.core.data.table.BasisTableWithEdges attribute), [1] (graph2mat.PointBasis attribute) basis_count (graph2mat.core.data.matrices.basis_matrix.BasisMatrix attribute) (graph2mat.core.data.matrices.BasisMatrix attribute) (graph2mat.core.data.matrices.OrbitalMatrix attribute) (graph2mat.core.data.matrices.physics.orbital_matrix.OrbitalMatrix attribute) basis_size (graph2mat.BasisTableWithEdges attribute), [1] (graph2mat.core.data.basis.PointBasis property) (graph2mat.core.data.table.AtomicTableWithEdges attribute) (graph2mat.core.data.table.BasisTableWithEdges attribute), [1] (graph2mat.PointBasis property) basis_table (graph2mat.bindings.torch.modules.graph2mat.TorchGraph2Mat attribute) (graph2mat.core.data.processing.MatrixDataProcessor attribute) (graph2mat.core.modules.graph2mat.Graph2Mat attribute) (graph2mat.Graph2Mat attribute) (graph2mat.tools.lightning.model.LitBasisMatrixModel attribute) basis_to_cartesian() (graph2mat.core.data.processing.MatrixDataProcessor method) BasisConfiguration (class in graph2mat) (class in graph2mat.core.data.configuration) BASISCONFIGURATION (graph2mat.core.data.formats.Formats attribute) (graph2mat.Formats attribute) basisconfiguration_to_basismatrixdata() (in module graph2mat.conversions) basisconfiguration_to_orbitalconfiguration() (in module graph2mat.conversions) basisconfiguration_to_sisl_geometry() (in module graph2mat.conversions) basisconfiguration_to_torch_basismatrixdata() (in module graph2mat.conversions) BasisMatrix (class in graph2mat.core.data.matrices) (class in graph2mat.core.data.matrices.basis_matrix) BASISMATRIX (graph2mat.core.data.formats.Formats attribute) (graph2mat.Formats attribute) BasisMatrixData (class in graph2mat) (class in graph2mat.core.data.processing) BASISMATRIXDATA (graph2mat.core.data.formats.Formats attribute) (graph2mat.Formats attribute)

basismatrixdata_to_basismatrixdata() (in module graph2mat.conversions) basismatrixdata_to_numpy() (in module graph2mat.conversions) basismatrixdata_to_scipy_coo() (in module graph2mat.conversions) basismatrixdata_to_scipy_csr() (in module graph2mat.conversions) basismatrixdata_to_sisl() (in module graph2mat.conversions) basismatrixdata_to_sisl_DM() (in module graph2mat.conversions) basismatrixdata_to_sisl_EDM() (in module graph2mat.conversions) basismatrixdata_to_sisl_H() (in module graph2mat.conversions) basismatrixdata_to_torch() (in module graph2mat.conversions) BasisMatrixDataBase (class in graph2mat) BasisTableWithEdges (class in graph2mat) (class in graph2mat.core.data.table) before_instantiate_classes() (graph2mat.tools.lightning.cli.OrbitalMatrixCLI method) block_coefficients() (graph2mat.tools.server.extrapolation.DescriptorManager static method) BLOCK_DICT (graph2mat.core.data.formats.Formats attribute) block_dict (graph2mat.core.data.matrices.basis_matrix.BasisMatrix attribute) (graph2mat.core.data.matrices.BasisMatrix attribute) (graph2mat.core.data.matrices.OrbitalMatrix attribute) (graph2mat.core.data.matrices.physics.orbital_matrix.OrbitalMatrix attribute) BLOCK_DICT (graph2mat.Formats attribute) block_dict_to_coo() (in module graph2mat.core.data.sparse) block_dict_to_numpy() (in module graph2mat.conversions) block_dict_to_scipy_coo() (in module graph2mat.conversions) block_dict_to_scipy_csr() (in module graph2mat.conversions) block_dict_to_torch() (in module graph2mat.conversions) block_shape (graph2mat.core.modules.matrixblock.MatrixBlock attribute) block_size (graph2mat.core.modules.matrixblock.MatrixBlock attribute) block_type_mae (class in graph2mat.core.data.metrics) (class in graph2mat.metrics) block_type_mae_sigmoid_thresh (class in graph2mat.core.data.metrics) (class in graph2mat.metrics) block_type_mape (class in graph2mat.core.data.metrics) (class in graph2mat.metrics) block_type_mapemaemix (class in graph2mat.core.data.metrics) (class in graph2mat.metrics) block_type_mapemsemix (class in graph2mat.core.data.metrics) (class in graph2mat.metrics) block_type_mapestdmix (class in graph2mat.core.data.metrics) (class in graph2mat.metrics) block_type_mse (class in graph2mat.core.data.metrics) (class in graph2mat.metrics) block_type_mse_sigmoid_thresh (class in graph2mat.core.data.metrics) (class in graph2mat.metrics) block_type_mse_threshold (class in graph2mat.core.data.metrics) (class in graph2mat.metrics)

C

cartesian_to_basis() (graph2mat.core.data.processing.MatrixDataProcessor method) cell (graph2mat.BasisConfiguration attribute) (graph2mat.BasisMatrixDataBase attribute) (graph2mat.core.data.configuration.BasisConfiguration attribute) (graph2mat.core.data.configuration.OrbitalConfiguration attribute) (graph2mat.core.data.processing.BasisMatrixData attribute) (graph2mat.OrbitalConfiguration attribute) change_of_basis (graph2mat.BasisTableWithEdges attribute), [1] (graph2mat.core.data.table.AtomicTableWithEdges attribute) (graph2mat.core.data.table.BasisTableWithEdges attribute), [1] change_of_basis_inv (graph2mat.BasisTableWithEdges attribute), [1] (graph2mat.core.data.table.AtomicTableWithEdges attribute) (graph2mat.core.data.table.BasisTableWithEdges attribute), [1] ckpt (graph2mat.tools.server.server_app.Files attribute) close_file_handle() (graph2mat.tools.lightning.callbacks.SamplewiseMetricsLogger method) coefficients_from_descriptors() (graph2mat.tools.server.extrapolation.DescriptorManager class method) compute_atom_descriptor() (graph2mat.tools.server.extrapolation.HistorySOAPs static method) compute_edge_descriptors() (graph2mat.tools.server.extrapolation.HistorySOAPs static method) compute_metric() (graph2mat.core.data.metrics.block_type_mae static method) (graph2mat.core.data.metrics.block_type_mae_sigmoid_thresh static method) (graph2mat.core.data.metrics.block_type_mape static method) (graph2mat.core.data.metrics.block_type_mapemaemix static method) (graph2mat.core.data.metrics.block_type_mapemsemix static method) (graph2mat.core.data.metrics.block_type_mapestdmix static method) (graph2mat.core.data.metrics.block_type_mse static method) (graph2mat.core.data.metrics.block_type_mse_sigmoid_thresh static method) (graph2mat.core.data.metrics.block_type_mse_threshold static method) (graph2mat.core.data.metrics.edge_mse static method) (graph2mat.core.data.metrics.elementwise_mse static method) (graph2mat.core.data.metrics.node_mse static method) (graph2mat.core.data.metrics.normalized_density_error static method) (graph2mat.core.data.metrics.OrbitalMatrixMetric static method) (graph2mat.metrics.block_type_mae static method) (graph2mat.metrics.block_type_mae_sigmoid_thresh static method) (graph2mat.metrics.block_type_mape static method) (graph2mat.metrics.block_type_mapemaemix static method) (graph2mat.metrics.block_type_mapemsemix static method) (graph2mat.metrics.block_type_mapestdmix static method) (graph2mat.metrics.block_type_mse static method) (graph2mat.metrics.block_type_mse_sigmoid_thresh static method) (graph2mat.metrics.block_type_mse_threshold static method) (graph2mat.metrics.edge_mse static method) (graph2mat.metrics.elementwise_mse static method) (graph2mat.metrics.node_mse static method) (graph2mat.metrics.normalized_density_error static method) (graph2mat.metrics.OrbitalMatrixMetric static method)

compute_metrics() (graph2mat.core.data.processing.MatrixDataProcessor method) config_type (graph2mat.BasisConfiguration attribute) (graph2mat.core.data.configuration.BasisConfiguration attribute) (graph2mat.core.data.configuration.OrbitalConfiguration attribute) (graph2mat.OrbitalConfiguration attribute) configs (graph2mat.tools.server.extrapolation.MatrixTimeSeriesState attribute) ConversionManager (class in graph2mat) (class in graph2mat.core.data.formats) convert_to() (graph2mat.BasisMatrixDataBase method) converter() (graph2mat.ConversionManager method) (graph2mat.core.data.formats.ConversionManager method) copy() (graph2mat.BasisMatrixDataBase method) (graph2mat.core.data.basis.PointBasis method) (graph2mat.core.data.processing.MatrixDataProcessor method) (graph2mat.PointBasis method) create_extrapolation_app() (in module graph2mat.tools.server.extrapolation) create_server_app() (in module graph2mat.tools.server) (in module graph2mat.tools.server.server_app) create_server_app_from_filesystem() (in module graph2mat.tools.server) (in module graph2mat.tools.server.server_app) csr_to_block_dict() (in module graph2mat.core.data.sparse) csr_to_sisl_sparse_orbital() (in module graph2mat.core.data.sparse)

D

data_processor (graph2mat.tools.server.server_app.ModelSpecification attribute) default_out_format (graph2mat.core.data.processing.MatrixDataProcessor property) DensityMatrix (class in graph2mat.core.data.matrices) (class in graph2mat.core.data.matrices.physics.density_matrix)

description (graph2mat.tools.server.server_app.ModelSpecification attribute) DescriptorManager (class in graph2mat.tools.server.extrapolation) descriptors (graph2mat.tools.server.extrapolation.MatrixTimeSeriesState attribute)

E

e3nn_irreps (graph2mat.core.data.basis.PointBasis property) (graph2mat.PointBasis property) E3nnEdgeBlockNodeMix (class in graph2mat.bindings.e3nn.modules.edge_operations) E3nnEdgeMessageBlock (class in graph2mat.bindings.e3nn.modules.preprocessing) E3nnGraph2Mat (class in graph2mat.bindings.e3nn.modules.graph2mat) E3nnInteraction (class in graph2mat.bindings.e3nn.modules.preprocessing) E3nnIrrepsMatrixBlock (class in graph2mat.bindings.e3nn.modules.matrixblock) E3nnSeparateTSQNodeBlock (class in graph2mat.bindings.e3nn.modules.node_operations) E3nnSimpleEdgeBlock (class in graph2mat.bindings.e3nn.modules.edge_operations) E3nnSimpleNodeBlock (class in graph2mat.bindings.e3nn.modules.node_operations) edge_block_pointer() (graph2mat.BasisTableWithEdges method) (graph2mat.core.data.table.BasisTableWithEdges method) edge_block_shape (graph2mat.BasisTableWithEdges attribute), [1] (graph2mat.core.data.table.AtomicTableWithEdges attribute) (graph2mat.core.data.table.BasisTableWithEdges attribute), [1] edge_block_size (graph2mat.BasisTableWithEdges attribute), [1] (graph2mat.core.data.table.AtomicTableWithEdges attribute) (graph2mat.core.data.table.BasisTableWithEdges attribute), [1] edge_index (graph2mat.BasisMatrixDataBase attribute) (graph2mat.core.data.processing.BasisMatrixData attribute)

edge_labels (graph2mat.BasisMatrixDataBase attribute) (graph2mat.core.data.processing.BasisMatrixData attribute) edge_mse (class in graph2mat.core.data.metrics) (class in graph2mat.metrics) edge_type (graph2mat.BasisTableWithEdges attribute), [1] (graph2mat.core.data.table.AtomicTableWithEdges attribute) (graph2mat.core.data.table.BasisTableWithEdges attribute), [1] edge_type_nlabels (graph2mat.BasisMatrixDataBase attribute) (graph2mat.core.data.processing.BasisMatrixData attribute) edge_type_to_point_types (graph2mat.BasisTableWithEdges attribute), [1] (graph2mat.core.data.table.AtomicTableWithEdges attribute) (graph2mat.core.data.table.BasisTableWithEdges attribute), [1] edge_types (graph2mat.BasisMatrixDataBase attribute) (graph2mat.core.data.processing.BasisMatrixData attribute) elementwise_mse (class in graph2mat.core.data.metrics) (class in graph2mat.metrics) ensure_numpy() (graph2mat.BasisMatrixDataBase method) extrapolate_from_series() (in module graph2mat.tools.server.extrapolation)

F

file_contents (graph2mat.AtomicTableWithEdges attribute) (graph2mat.BasisTableWithEdges attribute), [1] (graph2mat.core.data.table.AtomicTableWithEdges attribute) (graph2mat.core.data.table.BasisTableWithEdges attribute), [1] file_names (graph2mat.AtomicTableWithEdges attribute) (graph2mat.BasisTableWithEdges attribute), [1] (graph2mat.core.data.table.AtomicTableWithEdges attribute) (graph2mat.core.data.table.BasisTableWithEdges attribute), [1] Files (class in graph2mat.tools.server.server_app) files (graph2mat.tools.server.server_app.ModelSpecification attribute) Formats (class in graph2mat) (class in graph2mat.core.data.formats) forward() (graph2mat.bindings.e3nn.modules.edge_operations.E3nnEdgeBlockNodeMix method) (graph2mat.bindings.e3nn.modules.edge_operations.E3nnSimpleEdgeBlock method) (graph2mat.bindings.e3nn.modules.node_operations.E3nnSeparateTSQNodeBlock method) (graph2mat.bindings.e3nn.modules.node_operations.E3nnSimpleNodeBlock method) (graph2mat.bindings.e3nn.modules.preprocessing.E3nnEdgeMessageBlock method) (graph2mat.bindings.e3nn.modules.preprocessing.E3nnInteraction method) (graph2mat.core.modules.graph2mat.Graph2Mat method) (graph2mat.core.modules.matrixblock.MatrixBlock method) (graph2mat.Graph2Mat method) (graph2mat.models.mace.MatrixMACE method) (graph2mat.tools.lightning.model.LitBasisMatrixModel method)

from_basis_dir() (graph2mat.AtomicTableWithEdges class method) (graph2mat.core.data.table.AtomicTableWithEdges class method) from_basis_glob() (graph2mat.AtomicTableWithEdges class method) (graph2mat.core.data.table.AtomicTableWithEdges class method) from_config() (graph2mat.BasisMatrixDataBase class method) from_geometry() (graph2mat.core.data.configuration.OrbitalConfiguration class method) (graph2mat.OrbitalConfiguration class method) from_matrix() (graph2mat.core.data.configuration.OrbitalConfiguration class method) (graph2mat.OrbitalConfiguration class method) from_metric_func() (graph2mat.core.data.metrics.OrbitalMatrixMetric class method) (graph2mat.metrics.OrbitalMatrixMetric class method) from_run() (graph2mat.core.data.configuration.OrbitalConfiguration class method) (graph2mat.OrbitalConfiguration class method) from_sisl_atom() (graph2mat.core.data.basis.PointBasis class method) (graph2mat.PointBasis class method)

G

get_atom_basis() (in module graph2mat.core.data.basis) get_atom_from_irreps() (in module graph2mat.bindings.e3nn.irreps_tools) get_atom_irreps() (in module graph2mat.bindings.e3nn.irreps_tools) get_atomic_DM() (in module graph2mat.core.data.matrices.physics.density_matrix) get_atomic_matrices() (graph2mat.core.data.matrices.DensityMatrix method) (graph2mat.core.data.matrices.OrbitalMatrix method) (graph2mat.core.data.matrices.physics.density_matrix.DensityMatrix method) (graph2mat.core.data.matrices.physics.orbital_matrix.OrbitalMatrix method) get_available_sources() (graph2mat.ConversionManager method) (graph2mat.core.data.formats.ConversionManager method) get_available_targets() (graph2mat.ConversionManager method) (graph2mat.core.data.formats.ConversionManager method) get_change_of_basis() (in module graph2mat.core.data.basis) get_config_kwargs() (graph2mat.core.data.processing.MatrixDataProcessor method) get_converter() (graph2mat.ConversionManager method) (graph2mat.core.data.formats.ConversionManager method) get_cutoff() (graph2mat.core.data.processing.MatrixDataProcessor method) get_descriptors() (graph2mat.tools.server.extrapolation.DescriptorManager class method) (graph2mat.tools.server.extrapolation.HistoryCopy class method) (graph2mat.tools.server.extrapolation.HistorySOAPs class method) get_e3nn_irreps() (graph2mat.core.data.node_feats.NodeFeature static method) (graph2mat.core.data.node_feats.Nothing static method) (graph2mat.core.data.node_feats.NothingVector static method) (graph2mat.core.data.node_feats.One static method) (graph2mat.core.data.node_feats.OneHotZ static method) (graph2mat.core.data.node_feats.WaterDipole static method) (graph2mat.core.data.node_feats.WaterDipoleInv static method) get_edge_block_rtps() (graph2mat.core.data.processing.MatrixDataProcessor method) get_feature() (graph2mat.core.data.node_feats.NodeFeature static method) (graph2mat.core.data.node_feats.Nothing static method) (graph2mat.core.data.node_feats.NothingVector static method) (graph2mat.core.data.node_feats.One static method) (graph2mat.core.data.node_feats.OneHotZ static method) (graph2mat.core.data.node_feats.WaterDipole static method) (graph2mat.core.data.node_feats.WaterDipoleInv static method) get_history_block_dicts() (in module graph2mat.tools.server.extrapolation) get_init_kwargs() (graph2mat.bindings.e3nn.modules.matrixblock.E3nnIrrepsMatrixBlock method) get_labels_from_types_and_edges() (graph2mat.core.data.processing.MatrixDataProcessor method) get_matrix_cls() (in module graph2mat.core.data.matrices) get_metric() (graph2mat.core.data.metrics.OrbitalMatrixMetric method) (graph2mat.metrics.OrbitalMatrixMetric method) get_neighborhood() (in module graph2mat.core.data.neighborhood) get_nlabels_per_edge_type() (graph2mat.core.data.processing.MatrixDataProcessor method) get_node_attrs() (graph2mat.core.data.processing.MatrixDataProcessor method) get_point_block_rtps() (graph2mat.core.data.processing.MatrixDataProcessor method) get_point_matrices() (graph2mat.core.data.matrices.basis_matrix.BasisMatrix method) (graph2mat.core.data.matrices.BasisMatrix method) (graph2mat.core.data.matrices.OrbitalMatrix method) (graph2mat.core.data.matrices.physics.orbital_matrix.OrbitalMatrix method) get_point_types() (graph2mat.core.data.processing.MatrixDataProcessor method) get_sisl_atoms() (graph2mat.BasisTableWithEdges method) (graph2mat.core.data.table.BasisTableWithEdges method) get_summary() (graph2mat.bindings.e3nn.modules.matrixblock.E3nnIrrepsMatrixBlock method) graph2mat module Graph2Mat (class in graph2mat) (class in graph2mat.core.modules.graph2mat) graph2mat.bindings module graph2mat.bindings.e3nn module graph2mat.bindings.e3nn.irreps_tools module graph2mat.bindings.e3nn.modules module graph2mat.bindings.e3nn.modules.edge_operations module graph2mat.bindings.e3nn.modules.graph2mat module graph2mat.bindings.e3nn.modules.matrixblock module graph2mat.bindings.e3nn.modules.node_operations module graph2mat.bindings.e3nn.modules.preprocessing module graph2mat.bindings.torch module graph2mat.bindings.torch.conftest module graph2mat.bindings.torch.data module graph2mat.bindings.torch.load module graph2mat.bindings.torch.modules module

graph2mat.bindings.torch.modules.graph2mat module graph2mat.bindings.torch.modules.matrixblock module graph2mat.core module graph2mat.core.data module graph2mat.core.data.basis module graph2mat.core.data.configuration module graph2mat.core.data.formats module graph2mat.core.data.matrices module graph2mat.core.data.matrices.basis_matrix module graph2mat.core.data.matrices.physics module graph2mat.core.data.matrices.physics.density_matrix module graph2mat.core.data.matrices.physics.orbital_matrix module graph2mat.core.data.metrics module graph2mat.core.data.neighborhood module graph2mat.core.data.node_feats module graph2mat.core.data.processing module graph2mat.core.data.sparse module graph2mat.core.data.table module graph2mat.core.modules module graph2mat.core.modules.graph2mat module graph2mat.core.modules.matrixblock module graph2mat.metrics module graph2mat.models module graph2mat.models.mace module graph2mat.sparse module graph2mat.tools module graph2mat.tools.cli module graph2mat.tools.cli.cli module graph2mat.tools.cli.request module graph2mat.tools.cli.serve module graph2mat.tools.lightning module graph2mat.tools.lightning.callbacks module graph2mat.tools.lightning.cli module graph2mat.tools.lightning.data module graph2mat.tools.lightning.model module graph2mat.tools.server module graph2mat.tools.server.api_client module graph2mat.tools.server.extrapolation module graph2mat.tools.server.server_app module graph2mat.tools.siesta module graph2mat.tools.siesta.md module graph2mat.tools.viz module graph2mat.tools.viz.sparse_plot module

H

has_converter() (graph2mat.ConversionManager method) (graph2mat.core.data.formats.ConversionManager method) HistoryCopy (class in graph2mat.tools.server.extrapolation)

HistorySOAPs (class in graph2mat.tools.server.extrapolation) host (graph2mat.tools.server.api_client.ServerClient attribute) (graph2mat.tools.server.ServerClient attribute)

I

index_to_type() (graph2mat.BasisTableWithEdges method) (graph2mat.core.data.table.BasisTableWithEdges method) init_model() (graph2mat.tools.lightning.model.LitBasisMatrixModel method) interactions (graph2mat.bindings.torch.modules.graph2mat.TorchGraph2Mat attribute) (graph2mat.core.modules.graph2mat.Graph2Mat attribute) (graph2mat.Graph2Mat attribute)

irreps_from_data() (graph2mat.core.data.processing.MatrixDataProcessor method) is_edge_attr() (graph2mat.BasisMatrixDataBase method) is_node_attr() (graph2mat.BasisMatrixDataBase method)

L

labels_edge_filter (graph2mat.BasisMatrixDataBase attribute) (graph2mat.core.data.processing.BasisMatrixData attribute) labels_point_filter (graph2mat.BasisMatrixDataBase attribute) (graph2mat.core.data.processing.BasisMatrixData attribute)

labels_to() (graph2mat.core.data.processing.MatrixDataProcessor method) last_matrix_ref (graph2mat.tools.server.extrapolation.MatrixTimeSeriesState attribute) LitBasisMatrixModel (class in graph2mat.tools.lightning.model) load_from_lit_ckpt() (in module graph2mat.bindings.torch.load)

M

main() (in module graph2mat.tools.cli.serve) matrix (graph2mat.BasisConfiguration attribute) (graph2mat.core.data.configuration.BasisConfiguration attribute) (graph2mat.core.data.configuration.OrbitalConfiguration attribute) (graph2mat.OrbitalConfiguration attribute) matrix_from_data() (graph2mat.core.data.processing.MatrixDataProcessor method) MatrixBlock (class in graph2mat.core.modules.matrixblock) MatrixDataModule (class in graph2mat.tools.lightning.data) MatrixDataProcessor (class in graph2mat.core.data.processing) MatrixMACE (class in graph2mat.models.mace) MatrixTimeSeriesState (class in graph2mat.tools.server.extrapolation) MatrixWriter (class in graph2mat.tools.lightning.callbacks) maxR() (graph2mat.BasisTableWithEdges method) (graph2mat.core.data.basis.PointBasis method) (graph2mat.core.data.table.BasisTableWithEdges method) (graph2mat.PointBasis method) md_guess_performance_dataframe() (in module graph2mat.tools.siesta.md) md_guess_performance_dataframe_multi() (in module graph2mat.tools.siesta.md) metadata (graph2mat.BasisConfiguration attribute) (graph2mat.BasisMatrixDataBase attribute) (graph2mat.core.data.configuration.BasisConfiguration attribute) (graph2mat.core.data.configuration.OrbitalConfiguration attribute) (graph2mat.core.data.processing.BasisMatrixData attribute) (graph2mat.OrbitalConfiguration attribute) model (graph2mat.tools.lightning.model.LitBasisMatrixModel attribute) model_kwargs (graph2mat.tools.lightning.model.LitBasisMatrixModel attribute) ModelSpecification (class in graph2mat.tools.server.server_app) module graph2mat graph2mat.bindings graph2mat.bindings.e3nn graph2mat.bindings.e3nn.irreps_tools graph2mat.bindings.e3nn.modules graph2mat.bindings.e3nn.modules.edge_operations graph2mat.bindings.e3nn.modules.graph2mat graph2mat.bindings.e3nn.modules.matrixblock graph2mat.bindings.e3nn.modules.node_operations graph2mat.bindings.e3nn.modules.preprocessing graph2mat.bindings.torch graph2mat.bindings.torch.conftest graph2mat.bindings.torch.data graph2mat.bindings.torch.load graph2mat.bindings.torch.modules graph2mat.bindings.torch.modules.graph2mat graph2mat.bindings.torch.modules.matrixblock graph2mat.core graph2mat.core.data graph2mat.core.data.basis graph2mat.core.data.configuration graph2mat.core.data.formats graph2mat.core.data.matrices graph2mat.core.data.matrices.basis_matrix graph2mat.core.data.matrices.physics graph2mat.core.data.matrices.physics.density_matrix graph2mat.core.data.matrices.physics.orbital_matrix graph2mat.core.data.metrics graph2mat.core.data.neighborhood graph2mat.core.data.node_feats graph2mat.core.data.processing graph2mat.core.data.sparse graph2mat.core.data.table graph2mat.core.modules graph2mat.core.modules.graph2mat graph2mat.core.modules.matrixblock graph2mat.metrics graph2mat.models graph2mat.models.mace graph2mat.sparse graph2mat.tools graph2mat.tools.cli graph2mat.tools.cli.cli graph2mat.tools.cli.request graph2mat.tools.cli.serve graph2mat.tools.lightning graph2mat.tools.lightning.callbacks graph2mat.tools.lightning.cli graph2mat.tools.lightning.data graph2mat.tools.lightning.model graph2mat.tools.server graph2mat.tools.server.api_client graph2mat.tools.server.extrapolation graph2mat.tools.server.server_app graph2mat.tools.siesta graph2mat.tools.siesta.md graph2mat.tools.viz graph2mat.tools.viz.sparse_plot

N

n_supercells (graph2mat.BasisMatrixDataBase attribute) (graph2mat.core.data.processing.BasisMatrixData attribute) neigh_isc (graph2mat.BasisMatrixDataBase attribute) (graph2mat.core.data.processing.BasisMatrixData attribute) new() (graph2mat.BasisMatrixDataBase class method) (graph2mat.core.data.configuration.OrbitalConfiguration class method) (graph2mat.OrbitalConfiguration class method) no (graph2mat.core.data.basis.NoBasisAtom property) NoBasisAtom (class in graph2mat.core.data.basis) node_attr_getters (graph2mat.core.data.processing.MatrixDataProcessor attribute) node_attrs (graph2mat.BasisMatrixDataBase attribute) (graph2mat.core.data.processing.BasisMatrixData attribute) node_mse (class in graph2mat.core.data.metrics) (class in graph2mat.metrics) node_types_subgraph() (graph2mat.BasisMatrixDataBase method) NodeFeature (class in graph2mat.core.data.node_feats) nodes_and_edges_to_coo() (in module graph2mat.core.data.sparse) nodes_and_edges_to_sparse_orbital() (in module graph2mat.core.data.sparse) NODESEDGES (graph2mat.core.data.formats.Formats attribute) (graph2mat.Formats attribute) nodesedges_to_numpy() (in module graph2mat.conversions) nodesedges_to_scipy_coo() (in module graph2mat.conversions) nodesedges_to_scipy_csr() (in module graph2mat.conversions) nodesedges_to_sisl() (in module graph2mat.conversions)

nodesedges_to_sisl_DM() (in module graph2mat.conversions) nodesedges_to_sisl_EDM() (in module graph2mat.conversions) nodesedges_to_sisl_H() (in module graph2mat.conversions) nodesedges_to_torch() (in module graph2mat.conversions) normalized_density_error (class in graph2mat.core.data.metrics) (class in graph2mat.metrics) Nothing (class in graph2mat.core.data.node_feats) NothingVector (class in graph2mat.core.data.node_feats) nsc (graph2mat.BasisMatrixDataBase attribute) (graph2mat.core.data.matrices.basis_matrix.BasisMatrix attribute) (graph2mat.core.data.matrices.BasisMatrix attribute) (graph2mat.core.data.matrices.OrbitalMatrix attribute) (graph2mat.core.data.matrices.physics.orbital_matrix.OrbitalMatrix attribute) (graph2mat.core.data.processing.BasisMatrixData attribute) num_nodes (graph2mat.BasisMatrixDataBase attribute) (graph2mat.core.data.processing.BasisMatrixData attribute) num_sets (graph2mat.core.data.basis.PointBasis property) (graph2mat.PointBasis property) numpy (graph2mat.bindings.torch.modules.matrixblock.TorchMatrixBlock attribute) NUMPY (graph2mat.core.data.formats.Formats attribute) numpy (graph2mat.core.modules.matrixblock.MatrixBlock attribute) NUMPY (graph2mat.Formats attribute) numpy_arrays() (graph2mat.BasisMatrixDataBase method) numpy_to_torch() (in module graph2mat.conversions)

O

on_load_checkpoint() (graph2mat.tools.lightning.model.LitBasisMatrixModel method) on_predict_batch_end() (graph2mat.tools.lightning.callbacks.MatrixWriter method) on_save_checkpoint() (graph2mat.tools.lightning.model.LitBasisMatrixModel method) on_test_batch_end() (graph2mat.tools.lightning.callbacks.MatrixWriter method) (graph2mat.tools.lightning.callbacks.PlotMatrixError method) (graph2mat.tools.lightning.callbacks.SamplewiseMetricsLogger method) on_test_epoch_end() (graph2mat.tools.lightning.callbacks.PlotMatrixError method) (graph2mat.tools.lightning.callbacks.SamplewiseMetricsLogger method) on_test_epoch_start() (graph2mat.tools.lightning.callbacks.PlotMatrixError method) (graph2mat.tools.lightning.callbacks.SamplewiseMetricsLogger method) on_train_batch_end() (graph2mat.tools.lightning.callbacks.MatrixWriter method) (graph2mat.tools.lightning.callbacks.SamplewiseMetricsLogger method) on_train_epoch_end() (graph2mat.tools.lightning.callbacks.SamplewiseMetricsLogger method) on_train_epoch_start() (graph2mat.tools.lightning.callbacks.SamplewiseMetricsLogger method) on_validation_batch_end() (graph2mat.tools.lightning.callbacks.MatrixWriter method) (graph2mat.tools.lightning.callbacks.PlotMatrixError method) (graph2mat.tools.lightning.callbacks.SamplewiseMetricsLogger method) on_validation_epoch_end() (graph2mat.tools.lightning.callbacks.PlotMatrixError method) (graph2mat.tools.lightning.callbacks.SamplewiseMetricsLogger method)

on_validation_epoch_start() (graph2mat.tools.lightning.callbacks.PlotMatrixError method) (graph2mat.tools.lightning.callbacks.SamplewiseMetricsLogger method) One (class in graph2mat.core.data.node_feats) one_hot_encode() (graph2mat.core.data.processing.MatrixDataProcessor method) OneHotZ (class in graph2mat.core.data.node_feats) open_file_handle() (graph2mat.tools.lightning.callbacks.SamplewiseMetricsLogger method) orbital_count (graph2mat.core.data.matrices.OrbitalMatrix attribute) (graph2mat.core.data.matrices.physics.orbital_matrix.OrbitalMatrix attribute) OrbitalConfiguration (class in graph2mat) (class in graph2mat.core.data.configuration) ORBITALCONFIGURATION (graph2mat.core.data.formats.Formats attribute) (graph2mat.Formats attribute) orbitalconfiguration_to_basismatrixdata() (in module graph2mat.conversions) orbitalconfiguration_to_torch_basismatrixdata() (in module graph2mat.conversions) OrbitalMatrix (class in graph2mat.core.data.matrices) (class in graph2mat.core.data.matrices.physics.orbital_matrix) OrbitalMatrixCLI (class in graph2mat.tools.lightning.cli) OrbitalMatrixMetric (class in graph2mat.core.data.metrics) (class in graph2mat.metrics) out_matrix (graph2mat.core.data.processing.MatrixDataProcessor attribute)

P

parse_arguments() (graph2mat.tools.lightning.cli.OrbitalMatrixCLI method) pbc (graph2mat.BasisConfiguration attribute) (graph2mat.core.data.configuration.BasisConfiguration attribute) (graph2mat.core.data.configuration.OrbitalConfiguration attribute) (graph2mat.OrbitalConfiguration attribute) plot_basis_matrix() (in module graph2mat.tools.viz.sparse_plot) PlotMatrixError (class in graph2mat.tools.lightning.callbacks) point_block_pointer() (graph2mat.BasisTableWithEdges method) (graph2mat.core.data.table.BasisTableWithEdges method) point_block_shape (graph2mat.BasisTableWithEdges attribute), [1] (graph2mat.core.data.table.AtomicTableWithEdges attribute) (graph2mat.core.data.table.BasisTableWithEdges attribute), [1] point_block_size (graph2mat.BasisTableWithEdges attribute), [1] (graph2mat.core.data.table.AtomicTableWithEdges attribute) (graph2mat.core.data.table.BasisTableWithEdges attribute), [1] point_labels (graph2mat.BasisMatrixDataBase attribute) (graph2mat.core.data.processing.BasisMatrixData attribute) point_matrix (graph2mat.BasisTableWithEdges attribute), [1] (graph2mat.core.data.table.AtomicTableWithEdges attribute) (graph2mat.core.data.table.BasisTableWithEdges attribute), [1] point_type_to_edge_type() (graph2mat.BasisTableWithEdges method) (graph2mat.core.data.table.BasisTableWithEdges method) point_types (graph2mat.BasisConfiguration attribute) (graph2mat.BasisMatrixDataBase attribute) (graph2mat.core.data.configuration.BasisConfiguration attribute) (graph2mat.core.data.configuration.OrbitalConfiguration attribute) (graph2mat.core.data.processing.BasisMatrixData attribute) (graph2mat.OrbitalConfiguration attribute)

PointBasis (class in graph2mat) (class in graph2mat.core.data.basis) port (graph2mat.tools.server.api_client.ServerClient attribute) (graph2mat.tools.server.ServerClient attribute) positions (graph2mat.BasisConfiguration attribute) (graph2mat.BasisMatrixDataBase attribute) (graph2mat.core.data.configuration.BasisConfiguration attribute) (graph2mat.core.data.configuration.OrbitalConfiguration attribute) (graph2mat.core.data.processing.BasisMatrixData attribute) (graph2mat.OrbitalConfiguration attribute) predict() (graph2mat.tools.server.api_client.ServerClient method) (graph2mat.tools.server.ServerClient method) (in module graph2mat.tools.cli.request) predict_block() (graph2mat.tools.server.extrapolation.DescriptorManager static method) predict_dataloader() (graph2mat.tools.lightning.data.MatrixDataModule method) predict_from_descriptors() (graph2mat.tools.server.extrapolation.DescriptorManager class method) (graph2mat.tools.server.extrapolation.HistoryCopy class method) prediction_function (graph2mat.tools.server.server_app.ModelSpecification attribute) prepare_data() (graph2mat.tools.lightning.data.MatrixDataModule method) process_input_array() (graph2mat.BasisMatrixDataBase method) processor (graph2mat.tools.server.extrapolation.MatrixTimeSeriesState attribute)

Q

q0 (graph2mat.core.data.basis.NoBasisAtom property)

R

R (graph2mat.BasisTableWithEdges attribute), [1] (graph2mat.core.data.basis.PointBasis attribute) (graph2mat.core.data.table.AtomicTableWithEdges attribute) (graph2mat.core.data.table.BasisTableWithEdges attribute), [1] (graph2mat.PointBasis attribute) register_all_sisl() (in module graph2mat.core.data.sparse) register_converter() (graph2mat.ConversionManager method) (graph2mat.core.data.formats.ConversionManager method)

register_expanded_converter() (graph2mat.ConversionManager method) (graph2mat.core.data.formats.ConversionManager method) registry (graph2mat.core.data.node_feats.NodeFeature attribute) root_dir (graph2mat.tools.server.server_app.ModelSpecification attribute) root_url (graph2mat.tools.server.api_client.ServerClient attribute) (graph2mat.tools.server.ServerClient attribute)

S

sample_metrics (graph2mat.tools.server.server_app.Files attribute) SamplewiseMetricsLogger (class in graph2mat.tools.lightning.callbacks) sanitize_checkpoint() (in module graph2mat.bindings.torch.load) SaveConfigSkipBasisTableCallback (class in graph2mat.tools.lightning.cli) SCIPY_COO (graph2mat.core.data.formats.Formats attribute) (graph2mat.Formats attribute) scipy_coo_to_basismatrix() (in module graph2mat.conversions) scipy_coo_to_numpy() (in module graph2mat.conversions) scipy_coo_to_scipy_csr() (in module graph2mat.conversions) scipy_coo_to_sisl() (in module graph2mat.conversions) scipy_coo_to_sisl_DM() (in module graph2mat.conversions) scipy_coo_to_sisl_EDM() (in module graph2mat.conversions) scipy_coo_to_sisl_H() (in module graph2mat.conversions) scipy_coo_to_torch() (in module graph2mat.conversions) SCIPY_CSR (graph2mat.core.data.formats.Formats attribute) (graph2mat.Formats attribute) scipy_csr_to_basismatrix() (in module graph2mat.conversions) scipy_csr_to_numpy() (in module graph2mat.conversions) scipy_csr_to_scipy_coo() (in module graph2mat.conversions) scipy_csr_to_sisl() (in module graph2mat.conversions) scipy_csr_to_sisl_DM() (in module graph2mat.conversions) scipy_csr_to_sisl_EDM() (in module graph2mat.conversions) scipy_csr_to_sisl_H() (in module graph2mat.conversions) scipy_csr_to_torch() (in module graph2mat.conversions) self_interactions (graph2mat.bindings.torch.modules.graph2mat.TorchGraph2Mat attribute) (graph2mat.core.modules.graph2mat.Graph2Mat attribute) (graph2mat.Graph2Mat attribute) ServerClient (class in graph2mat.tools.server) (class in graph2mat.tools.server.api_client) setup() (graph2mat.tools.lightning.data.MatrixDataModule method) (in module graph2mat.tools.siesta.md) setup_reduced_tp() (graph2mat.bindings.e3nn.modules.matrixblock.E3nnIrrepsMatrixBlock method)

setup_store() (in module graph2mat.tools.siesta.md) shifts (graph2mat.BasisMatrixDataBase attribute) (graph2mat.core.data.processing.BasisMatrixData attribute) SISL (graph2mat.core.data.formats.Formats attribute) (graph2mat.Formats attribute) SISL_DM (graph2mat.core.data.formats.Formats attribute) (graph2mat.Formats attribute) SISL_EDM (graph2mat.core.data.formats.Formats attribute) (graph2mat.Formats attribute) SISL_GEOMETRY (graph2mat.core.data.formats.Formats attribute) (graph2mat.Formats attribute) sisl_geometry_to_basismatrixdata() (in module graph2mat.conversions) sisl_geometry_to_orbitalconfiguration() (in module graph2mat.conversions) sisl_geometry_to_torch_basismatrixdata() (in module graph2mat.conversions) SISL_H (graph2mat.core.data.formats.Formats attribute) (graph2mat.Formats attribute) SISL_SILE (graph2mat.core.data.formats.Formats attribute) (graph2mat.Formats attribute) sisl_sile_to_basismatrixdata() (in module graph2mat.conversions) sisl_sile_to_orbitalconfiguration() (in module graph2mat.conversions) sisl_sile_to_torch_basismatrixdata() (in module graph2mat.conversions) sisl_to_basismatrixdata() (in module graph2mat.conversions) sisl_to_orbitalconfiguration() (in module graph2mat.conversions) sisl_to_torch_basismatrixdata() (in module graph2mat.conversions) sort_edge_index() (graph2mat.core.data.processing.MatrixDataProcessor static method) string_to_attr_name() (graph2mat.core.data.formats.Formats class method) (graph2mat.Formats class method) structs (graph2mat.tools.server.server_app.Files attribute) sub_point_matrix (graph2mat.core.data.processing.MatrixDataProcessor attribute) summary (graph2mat.core.modules.graph2mat.Graph2Mat property) (graph2mat.Graph2Mat property) symm_transpose (graph2mat.core.modules.matrixblock.MatrixBlock attribute) symmetric_matrix (graph2mat.core.data.processing.MatrixDataProcessor attribute)

T

teardown() (graph2mat.tools.lightning.data.MatrixDataModule method) test_dataloader() (graph2mat.tools.lightning.data.MatrixDataModule method) test_metrics_summary (graph2mat.tools.server.server_app.ModelSpecification attribute) test_step() (graph2mat.tools.lightning.model.LitBasisMatrixModel method) to_flat_nodes_and_edges() (graph2mat.core.data.matrices.basis_matrix.BasisMatrix method) (graph2mat.core.data.matrices.BasisMatrix method) to_sisl_atom() (graph2mat.core.data.basis.PointBasis method) (graph2mat.PointBasis method) to_sisl_geometry() (graph2mat.BasisConfiguration method) (graph2mat.core.data.configuration.BasisConfiguration method) TORCH (graph2mat.core.data.formats.Formats attribute) (graph2mat.Formats attribute) TORCH_BASISMATRIXDATA (graph2mat.core.data.formats.Formats attribute) (graph2mat.Formats attribute) torch_basismatrixdata_to_basismatrixdata() (in module graph2mat.conversions) torch_basismatrixdata_to_numpy() (in module graph2mat.conversions) torch_basismatrixdata_to_scipy_coo() (in module graph2mat.conversions) torch_basismatrixdata_to_scipy_csr() (in module graph2mat.conversions) torch_basismatrixdata_to_sisl() (in module graph2mat.conversions) torch_basismatrixdata_to_sisl_DM() (in module graph2mat.conversions) torch_basismatrixdata_to_sisl_EDM() (in module graph2mat.conversions) torch_basismatrixdata_to_sisl_H() (in module graph2mat.conversions) torch_basismatrixdata_to_torch() (in module graph2mat.conversions) torch_basismatrixdata_to_torch_coo() (in module graph2mat.conversions) torch_basismatrixdata_to_torch_csr() (in module graph2mat.conversions) TORCH_COO (graph2mat.core.data.formats.Formats attribute) (graph2mat.Formats attribute) torch_coo_to_numpy() (in module graph2mat.conversions) torch_coo_to_torch() (in module graph2mat.conversions)

torch_coo_to_torch_csr() (in module graph2mat.conversions) TORCH_CSR (graph2mat.core.data.formats.Formats attribute) (graph2mat.Formats attribute) torch_csr_to_numpy() (in module graph2mat.conversions) torch_csr_to_torch() (in module graph2mat.conversions) torch_csr_to_torch_coo() (in module graph2mat.conversions) TORCH_NODESEDGES (graph2mat.core.data.formats.Formats attribute) (graph2mat.Formats attribute) torch_nodesedges_to_torch() (in module graph2mat.conversions) torch_nodesedges_to_torch_coo() (in module graph2mat.conversions) torch_nodesedges_to_torch_csr() (in module graph2mat.conversions) torch_predict() (graph2mat.core.data.processing.MatrixDataProcessor method) torch_to_numpy() (in module graph2mat.conversions) TorchBasisMatrixData (class in graph2mat.bindings.torch) TorchBasisMatrixDataset (class in graph2mat.bindings.torch) TorchGraph2Mat (class in graph2mat.bindings.torch) (class in graph2mat.bindings.torch.modules.graph2mat) TorchMatrixBlock (class in graph2mat.bindings.torch.modules.matrixblock) train_dataloader() (graph2mat.tools.lightning.data.MatrixDataModule method) training (graph2mat.bindings.torch.modules.graph2mat.TorchGraph2Mat attribute) training_step() (graph2mat.tools.lightning.model.LitBasisMatrixModel method) type (graph2mat.core.data.basis.PointBasis attribute) (graph2mat.PointBasis attribute) type_to_index() (graph2mat.BasisTableWithEdges method) (graph2mat.core.data.table.BasisTableWithEdges method) types (graph2mat.BasisTableWithEdges attribute), [1] (graph2mat.core.data.table.AtomicTableWithEdges attribute) (graph2mat.core.data.table.BasisTableWithEdges attribute), [1] types_to_indices() (graph2mat.BasisTableWithEdges method) (graph2mat.core.data.table.BasisTableWithEdges method)

V

val_dataloader() (graph2mat.tools.lightning.data.MatrixDataModule method)

validation_step() (graph2mat.tools.lightning.model.LitBasisMatrixModel method) visualize_performance_table() (in module graph2mat.tools.siesta.md)

W

WaterDipole (class in graph2mat.core.data.node_feats) WaterDipoleInv (class in graph2mat.core.data.node_feats) weight (graph2mat.BasisConfiguration attribute) (graph2mat.core.data.configuration.BasisConfiguration attribute) (graph2mat.core.data.configuration.OrbitalConfiguration attribute) (graph2mat.OrbitalConfiguration attribute)

Y

yield_from_batch() (graph2mat.core.data.processing.MatrixDataProcessor method)

Z

zs (graph2mat.AtomicTableWithEdges property) (graph2mat.core.data.table.AtomicTableWithEdges property)