Index

A

absolute_errors() (in module hippynn.graphs.nodes.loss) acquire_encoding_padding() (in module hippynn.graphs.nodes.indexers) active_directory() (in module hippynn) (in module hippynn.tools) add_class_doc() (CompatibleIdxTypeTransformer method) (FormAssertion method) (FormAssertLength method) (FormHandler method) (FormTransformer method) (IndexFormTransformer method) (MainOutputTransformer method) add_output() (Predictor method), [1], [2] add_split_masks() (Database method), [1], [2] AddNode (class in hippynn.graphs.nodes.base.algebra) adds_to_forms() (in module hippynn.graphs.nodes.base.definition_helpers) AlphaScreening (class in hippynn.layers.physics) AlwaysMatch (class in hippynn.graphs.nodes.base.definition_helpers) apply_to_database() (Predictor method), [1], [2] arrdict_len() (in module hippynn.tools) as_numpy() (in module hippynn.plotting.plotters) as_tensor() (MLIAPInterface method) ASE_compute_neighbors() (in module hippynn.interfaces.ase_interface.pairfinder) ASE_FilterPair_Coulomb_Construct() (in module hippynn.interfaces.ase_interface.ase_unittests) AseDatabase (class in hippynn.interfaces.ase_interface) (class in hippynn.interfaces.ase_interface.ase_database) ASENeighbors (class in hippynn.interfaces.ase_interface.pairfinder) ASEPairNode (class in hippynn.interfaces.ase_interface.pairfinder)

assemble_for_training() (in module hippynn.experiment) (in module hippynn.experiment.assembly) assemble_module() (PlotMaker method), [1] assertion() (ParentExpander method) assertlen() (ParentExpander method) assign_index_aliases() (in module hippynn.graphs.indextypes.registry) AtLeast2D (class in hippynn.graphs.nodes.base.algebra) (class in hippynn.layers.algebra) AtomDeIndexer (class in hippynn.graphs.nodes.indexers) (class in hippynn.layers.indexers) AtomIndexer (class in hippynn.graphs.nodes.tags) AtomMask (class in hippynn.interfaces.pyseqm_interface.seqm_modules) AtomMaskNode (class in hippynn.interfaces.pyseqm_interface.seqm_nodes) AtomReIndexer (class in hippynn.graphs.nodes.indexers) (class in hippynn.layers.indexers) Atoms (IdxType attribute), [1], [2], [3] AtomToMolSummer (class in hippynn.graphs.nodes.physics) attempt_restart() (NoRestart method) (RestartDB method) (Restarter method) auto_module() (AutoKw method) (AutoNoKw method) (LocalEnergyNode method) (OneHotEncoder method) (OpenPairIndexer method) (ValueNode method) AutoKw (class in hippynn.graphs.nodes.base.definition_helpers) AutoNoKw (class in hippynn.graphs.nodes.base.definition_helpers)

B

batch_convert_torch_to_numba() (in module hippynn.custom_kernels.fast_convert) batch_size (SetupParams attribute), [1] BFGSv1 (class in hippynn.optimizer.algorithms) BFGSv2 (class in hippynn.optimizer.algorithms)

BFGSv3 (class in hippynn.optimizer.algorithms) bin_info() (RDFBins method) BinNode (class in hippynn.graphs.nodes.base.algebra) BondToMolSummmer (class in hippynn.graphs.nodes.physics) build_loss_modules() (in module hippynn.experiment.assembly)

C

calculate() (HippynnCalculator method), [1] calculate_max_system_force() (in module hippynn.pretraining) calculate_min_dists() (in module hippynn.pretraining) calculation_required() (HippynnCalculator method), [1] calculator_from_model() (in module hippynn.interfaces.ase_interface) (in module hippynn.interfaces.ase_interface.calculator) CellNode (class in hippynn.graphs.nodes.inputs) CellScaleInducer (class in hippynn.layers.indexers) ChargeMomentNode (class in hippynn.graphs.nodes.physics) ChargePairSetup (class in hippynn.graphs.nodes.physics) Charges (class in hippynn.graphs.nodes.tags) check() (in module hippynn.interfaces.pyseqm_interface.check) check_dist() (in module hippynn.interfaces.pyseqm_interface.check) check_evaluation_order() (in module hippynn.graphs.gops) check_gradient() (in module hippynn.interfaces.pyseqm_interface.check) check_link_consistency() (in module hippynn.graphs.gops) check_mapping_devices() (in module hippynn.experiment.serialization) clear_index_cache() (in module hippynn.graphs.indextypes) (in module hippynn.graphs.indextypes.registry) clear_pair_cache() (in module hippynn.custom_kernels.utils) closure_step_fn() (in module hippynn.experiment.step_functions) ClosureStep (class in hippynn.experiment.step_functions) coerces_values_to_nodes() (in module hippynn.graphs.nodes.base.algebra) collate_inputs() (in module hippynn.graphs.ensemble) collate_targets() (in module hippynn.graphs.ensemble) CombineEnergy (class in hippynn.layers.physics) CombineEnergyNode (class in hippynn.graphs.nodes.physics) CombineScreenings (class in hippynn.layers.physics) compatibility_hook() (InteractLayerVec static method) CompatibleIdxTypeTransformer (class in hippynn.graphs.nodes.base.definition_helpers)

ComposedPlotter (class in hippynn.plotting) (class in hippynn.plotting.plotters) compute_descriptors() (MLIAPInterface method) compute_evaluation_order() (in module hippynn.graphs) (in module hippynn.graphs.gops) compute_forces() (MLIAPInterface method) compute_gradients() (MLIAPInterface method) compute_hipnn_e0() (in module hippynn.networks.hipnn) compute_index_mask() (in module hippynn.databases.database) compute_one() (ASENeighbors method) (KDTreeNeighbors method) (NPNeighbors method) (TorchNeighbors method) configure_optimizers() (HippynnLightningModule method) construct_outputs() (in module hippynn.graphs.ensemble) Controller (class in hippynn.experiment.controllers) controller (SetupParams attribute), [1] copy_subgraph() (in module hippynn.graphs) (in module hippynn.graphs.gops) CosCutoff (class in hippynn.layers.hiplayers) CoulombEnergy (class in hippynn.layers.physics) CoulombEnergyNode (class in hippynn.graphs.nodes.physics) cpu_kernel() (NumbaCompatibleTensorFunction method) create_schnetpack_inputs() (in module hippynn.interfaces.schnetpack_interface) create_state() (in module hippynn.experiment.serialization) create_structure_file() (in module hippynn.experiment.serialization) current_epoch (MetricTracker property) CUSTOM_KERNELS_ACTIVE (in module hippynn.custom_kernels) CUSTOM_KERNELS_AVAILABLE (in module hippynn.custom_kernels) CustomKernelError

D

data (Variable property), [1] Database (class in hippynn) (class in hippynn.databases) (class in hippynn.databases.database) db_form() (in module hippynn.graphs.indextypes) (in module hippynn.graphs.indextypes.reduce_funcs) db_state_of() (in module hippynn.graphs.indextypes.reduce_funcs) debatch() (in module hippynn.optimizer.utils) debatch_coords() (in module hippynn.optimizer.utils) debatch_numbers() (in module hippynn.optimizer.utils) DefaultNetworkExpansion (class in hippynn.graphs.nodes.networks) DensityMatrixNode (class in hippynn.interfaces.pyseqm_interface.seqm_one) determine_key_structure() (PyAniMethods method) determine_out_in_targ() (in module hippynn.experiment.assembly) device (MolecularDynamics property), [1] (SetupParams attribute), [1] (Variable property), [1]

device_fallback() (in module hippynn.tools) Dipole (class in hippynn.layers.physics) DipoleNode (class in hippynn.graphs.nodes.physics) DirectoryDatabase (class in hippynn) (class in hippynn.databases) (class in hippynn.databases.ondisk) dispatch_indexing() (in module hippynn.graphs.indextypes.reduce_funcs) DivNode (class in hippynn.graphs.nodes.base.algebra) dtype (MolecularDynamics property), [1] (Variable property), [1] dump_a_step() (Optimizer method) duq() (GeometryOptimizer static method) DynamicPeriodicPairs (class in hippynn.graphs.nodes.pairs)

E

elementwise_compare_reduce() (in module hippynn.graphs.indextypes) (in module hippynn.graphs.indextypes.reduce_funcs) emax_criteria() (NewtonRaphson method) empty_tensor() (MLIAPInterface method) Encoder (class in hippynn.graphs.nodes.tags) Energies (class in hippynn.graphs.nodes.tags) Energy_One (class in hippynn.interfaces.pyseqm_interface.seqm_one) EnsembleTarget (class in hippynn.graphs.nodes.misc) (class in hippynn.layers.algebra) envsum() (in module hippynn.custom_kernels) (in module hippynn.custom_kernels.env_pytorch) (in module hippynn.custom_kernels.env_sparse) eval_batch_size (SetupParams attribute), [1] evaluate() (Evaluator method) evaluation_print() (MetricTracker method) evaluation_print_better() (MetricTracker method) Evaluator (class in hippynn.experiment.evaluator) evaluator (TrainingModules attribute) EwaldRealSpaceScreening (class in hippynn.layers.physics) expand0() (AtomDeIndexer method) (AtomReIndexer method) (HBondNode method) (MinDistNode method) (OpenPairIndexer method) (PaddedNeighborNode method) (PaddingIndexer method) (PairCacher method) (PairDeIndexer method) (PairFilter method) (PairReIndexer method) (PairUncacher method) (PeriodicPairIndexer method) (RDFBins method) (SEQM_EnergyNode method) (SEQM_One_EnergyNode method) expand1() (AtomReIndexer method) (HBondNode method) (MinDistNode method) (PairCacher method) (PairDeIndexer method) (PairReIndexer method) (PairUncacher method) (PeriodicPairIndexer method) (RDFBins method)

expand2() (MinDistNode method) (RDFBins method) expand3() (RDFBins method) expand_parents() (ExpandParents method) ExpandParentMeta (class in hippynn.graphs.nodes.base.definition_helpers) ExpandParents (class in hippynn.graphs.nodes.base.definition_helpers) expansion0() (AtomToMolSummer method) (BondToMolSummmer method) (ChargeMomentNode method) (ChargePairSetup method) (CombineEnergyNode method) (DefaultNetworkExpansion method) (HChargeNode method) (HEnergyNode method) (LocalChargeEnergy method) (LocalEnergyNode method) (PerAtom method) (SysMaxOfAtomsNode method) expansion1() (AtomToMolSummer method) (BondToMolSummmer method) (ChargeMomentNode method) (ChargePairSetup method) (CombineEnergyNode method) (DefaultNetworkExpansion method) (LocalEnergyNode method) (PerAtom method) (SysMaxOfAtomsNode method) expansion2() (BondToMolSummmer method) (ChargeMomentNode method) (ChargePairSetup method) (CombineEnergyNode method) (Hipnn method) (HipnnVec method) (VecMag method) expansion3() (ChargePairSetup method) expansion4() (ChargePairSetup method) ExternalNeighborIndexer (class in hippynn.graphs.nodes.pairs) ExternalNeighbors (class in hippynn.layers.pairs.indexing) extra_repr() (GraphModule method), [1], [2] (Idx method) (LambdaModule method) (ValueMod method) extract_full_file() (PyAniMethods method) extract_snap_file() (SNAPDirectoryDatabase method)

F

featsum() (in module hippynn.custom_kernels) (in module hippynn.custom_kernels.env_pytorch) (in module hippynn.custom_kernels.env_sparse) filter_arrays() (PyAniMethods method) (SNAPDirectoryDatabase method) filter_pairs() (in module hippynn.layers.pairs.periodic) FilterBondsOneway (class in hippynn.graphs.nodes.indexers) (class in hippynn.layers.indexers) FilterDistance (class in hippynn.layers.pairs.filters) find_relatives() (in module hippynn.graphs) (in module hippynn.graphs.nodes.base.node_functions) find_unique_relative() (in module hippynn.graphs) (in module hippynn.graphs.nodes.base.node_functions) FIRE (class in hippynn.optimizer.algorithms) flush() (TeedFileOutput method) fmax_criteria() (GeometryOptimizer static method) fn() (CompatibleIdxTypeTransformer static method) (IndexFormTransformer method) (MainOutputTransformer static method) ForceNode (class in hippynn.graphs.nodes.inputs) FormAssertion (class in hippynn.graphs.nodes.base.definition_helpers) FormAssertLength (class in hippynn.graphs.nodes.base.definition_helpers) format_form_name() (in module hippynn.graphs.nodes.base.definition_helpers) FormHandler (class in hippynn.graphs.nodes.base.definition_helpers) FormTransformer (class in hippynn.graphs.nodes.base.definition_helpers) forward() (AtLeast2D method) (AtomDeIndexer method) (AtomMask method) (AtomReIndexer method) (CellScaleInducer method) (CombineEnergy method) (CombineScreenings method) (CosCutoff method) (CoulombEnergy method) (Dipole method) (EnsembleTarget method) (EwaldRealSpaceScreening method) (ExternalNeighbors method) (FilterBondsOneway method) (FilterDistance method) (FuzzyHistogram method) (GaussianSensitivityModule method) (gen_par method) (Gradient method) (GraphModule method), [1], [2] (Hamiltonian_One method) (HBondSymmetric method) (HCharge method) (HEnergy method) (Hipnn method) (HipnnVec method) (Idx method) (InteractLayer method) (InteractLayerQuad method) (InteractLayerVec method) (InverseSensitivityModule method) (KDTreePairsMemory method) (LambdaModule method) (ListMod method) (LocalAtomsEnergy method) (LocalChargeEnergy method) (LocalDampingCosine method) (LocalEnergy method) (LPReg method) (MinDistModule method) (MLSEQM method) (MolPairSummer method) (MolSummer method) (MultiGradient method) (NACR method) (NACRMultiState method) (OneHotSpecies method) (OpenPairIndexer method) (PaddedNeighModule method) (PaddingIndexer method) (PairCacher method) (PairDeIndexer method) (PairMemory method) (PairReIndexer method) (PairUncacher method) (PerAtom method) (PeriodicPairIndexer method) (PeriodicPairIndexerMemory method) (QScreening method) (QuadPack method) (Quadrupole method) (QuadUnpack method) (RDFBins method) (ReIndexAtomMod method) (ResNetWrapper method) (RsqMod method) (Scale method) (SchNetWrapper method) (ScreenedCoulombEnergy method) (SensitivityBottleneck method) (SEQM_All method) (SEQM_Energy method) (SEQM_MaskOnMol method) (SEQM_MaskOnMolAtom method) (SEQM_MaskOnMolOrbital method) (SEQM_MaskOnMolOrbitalAtom method) (SEQM_MolMask method) (SEQM_One_All method) (SEQM_One_Energy method) (SEQM_OrbitalMask method) (StaticImagePeriodicPairIndexer method) (StressForce method) (SysMaxOfAtoms method) (ValueMod method) (VecMag method) (WolfScreening method)

fraction_train_eval (SetupParams attribute), [1] from_evaluator() (MetricTracker class method) from_experiment_setup() (HippynnLightningModule class method) from_graph() (Predictor class method), [1], [2] from_train_setup() (HippynnLightningModule class method) FuzzyHistogram (class in hippynn.layers.indexers) FuzzyHistogrammer (class in hippynn.graphs.nodes.indexers)

G

GaussianSensitivityModule (class in hippynn.layers.hiplayers) gen_par (class in hippynn.interfaces.pyseqm_interface.gen_par) generate_database_info() (in module hippynn.experiment.assembly) GeometryOptimizer (class in hippynn.optimizer.algorithms) get_available_implementations() (MessagePassingKernels class method) get_charges() (HippynnCalculator method), [1] get_connected_nodes() (in module hippynn.graphs) (in module hippynn.graphs.nodes.base.node_functions) get_data() (MolecularDynamics method), [1] get_device() (Database method), [1], [2] get_dipole() (HippynnCalculator method), [1] get_dipole_moment() (HippynnCalculator method), [1] get_energies() (HippynnCalculator method), [1] get_energy() (HippynnCalculator method), [1] get_extra_state() (InteractLayerVec method) get_file_dict() (DirectoryDatabase method), [1], [2] get_forces() (HippynnCalculator method), [1] get_free_energy() (HippynnCalculator method), [1] get_graphs() (in module hippynn.graphs.ensemble) get_implementation() (MessagePassingKernels class method)

get_magmom() (HippynnCalculator method), [1] get_magmoms() (HippynnCalculator method), [1] get_main_outputs() (ParentExpander method) get_module() (GraphModule method), [1], [2] get_potential_energies() (HippynnCalculator method), [1] get_potential_energy() (HippynnCalculator method), [1] get_property() (HippynnCalculator method), [1] get_reduced_index_state() (in module hippynn.graphs.indextypes) (in module hippynn.graphs.indextypes.reduce_funcs) get_step_function() (in module hippynn.experiment.step_functions) get_stress() (HippynnCalculator method), [1] get_stresses() (HippynnCalculator method), [1] get_subgraph() (in module hippynn.graphs) (in module hippynn.graphs.gops) Gradient (class in hippynn.layers.physics) GradientNode (class in hippynn.graphs.nodes.physics) GraphInconsistency GraphModule (class in hippynn) (class in hippynn.graphs) (class in hippynn.graphs.graph)

H

Hamiltonian_One (class in hippynn.interfaces.pyseqm_interface.seqm_one) HAtomRegressor (class in hippynn.graphs.nodes.tags) HBondNode (class in hippynn.graphs.nodes.targets) HBondSymmetric (class in hippynn.layers.targets) HCharge (class in hippynn.layers.targets) HChargeNode (class in hippynn.graphs.nodes.targets) HEnergy (class in hippynn.layers.targets) HEnergyNode (class in hippynn.graphs.nodes.targets) hierarchical_energy_initialization() (in module hippynn) (in module hippynn.pretraining) HierarchicalityPlot (class in hippynn.plotting) (class in hippynn.plotting.plotters) Hipnn (class in hippynn.graphs.nodes.networks) (class in hippynn.networks.hipnn) HipnnQuad (class in hippynn.graphs.nodes.networks) (class in hippynn.networks.hipnn) HipnnVec (class in hippynn.graphs.nodes.networks) (class in hippynn.networks.hipnn) hippynn module hippynn.custom_kernels module hippynn.custom_kernels.autograd_wrapper module hippynn.custom_kernels.env_pytorch module hippynn.custom_kernels.env_sparse module hippynn.custom_kernels.fast_convert module hippynn.custom_kernels.registry module hippynn.custom_kernels.tensor_wrapper module hippynn.custom_kernels.utils module hippynn.databases module hippynn.databases.database module hippynn.databases.h5_pyanitools module hippynn.databases.ondisk module hippynn.databases.restarter module hippynn.databases.SNAPJson module hippynn.experiment module hippynn.experiment.assembly module hippynn.experiment.controllers module hippynn.experiment.device module hippynn.experiment.evaluator module hippynn.experiment.lightning_trainer module hippynn.experiment.metric_tracker module hippynn.experiment.routines module hippynn.experiment.serialization module hippynn.experiment.step_functions module hippynn.graphs module hippynn.graphs.ensemble module hippynn.graphs.gops module hippynn.graphs.graph module hippynn.graphs.indextransformers module hippynn.graphs.indextransformers.atoms module hippynn.graphs.indextransformers.pairs module hippynn.graphs.indextransformers.tensors module hippynn.graphs.indextypes module hippynn.graphs.indextypes.reduce_funcs module hippynn.graphs.indextypes.registry module hippynn.graphs.indextypes.type_def module hippynn.graphs.nodes module hippynn.graphs.nodes.base module hippynn.graphs.nodes.base.algebra module hippynn.graphs.nodes.base.base module hippynn.graphs.nodes.base.definition_helpers module hippynn.graphs.nodes.base.multi module hippynn.graphs.nodes.base.node_functions module hippynn.graphs.nodes.excited module hippynn.graphs.nodes.indexers module hippynn.graphs.nodes.inputs module hippynn.graphs.nodes.loss module hippynn.graphs.nodes.misc module hippynn.graphs.nodes.networks module

hippynn.graphs.nodes.pairs module hippynn.graphs.nodes.physics module hippynn.graphs.nodes.tags module hippynn.graphs.nodes.targets module hippynn.graphs.predictor module hippynn.graphs.viz module hippynn.interfaces module hippynn.interfaces.ase_interface module hippynn.interfaces.ase_interface.ase_database module hippynn.interfaces.ase_interface.ase_unittests module hippynn.interfaces.ase_interface.calculator module hippynn.interfaces.ase_interface.pairfinder module hippynn.interfaces.lammps_interface module hippynn.interfaces.lammps_interface.mliap_interface module hippynn.interfaces.pyseqm_interface module hippynn.interfaces.pyseqm_interface.callback module hippynn.interfaces.pyseqm_interface.check module hippynn.interfaces.pyseqm_interface.gen_par module hippynn.interfaces.pyseqm_interface.mlseqm module hippynn.interfaces.pyseqm_interface.seqm_modules module hippynn.interfaces.pyseqm_interface.seqm_nodes module hippynn.interfaces.pyseqm_interface.seqm_one module hippynn.interfaces.schnetpack_interface module hippynn.layers module hippynn.layers.algebra module hippynn.layers.excited module hippynn.layers.hiplayers module hippynn.layers.indexers module hippynn.layers.pairs module hippynn.layers.pairs.analysis module hippynn.layers.pairs.dispatch module hippynn.layers.pairs.filters module hippynn.layers.pairs.indexing module hippynn.layers.pairs.open module hippynn.layers.pairs.periodic module hippynn.layers.physics module hippynn.layers.regularization module hippynn.layers.targets module hippynn.layers.transform module hippynn.molecular_dynamics module hippynn.molecular_dynamics.md module hippynn.networks module hippynn.networks.hipnn module hippynn.optimizer module hippynn.optimizer.algorithms module hippynn.optimizer.batch_optimizer module hippynn.optimizer.utils module hippynn.plotting module hippynn.plotting.plotmaker module hippynn.plotting.plotters module hippynn.plotting.timeplots module hippynn.pretraining module hippynn.tools module HippynnCalculator (class in hippynn.interfaces.ase_interface) (class in hippynn.interfaces.ase_interface.calculator) HippynnDataModule (class in hippynn.experiment.lightning_trainer) HippynnLightningModule (class in hippynn.experiment.lightning_trainer) Hist1D (class in hippynn.plotting) (class in hippynn.plotting.plotters) Hist1DComp (class in hippynn.plotting.plotters) Hist2D (class in hippynn.plotting) (class in hippynn.plotting.plotters) HuberPhaseLoss (class in hippynn.graphs.nodes.excited)

I

identify_inputs() (in module hippynn.graphs.ensemble) identify_targets() (in module hippynn.graphs.ensemble) Idx (class in hippynn.layers.algebra) idx_atom_molatom() (in module hippynn.graphs.indextransformers.atoms) idx_molatom_atom() (in module hippynn.graphs.indextransformers.atoms) idx_molatomatom_pair() (in module hippynn.graphs.indextransformers.pairs) idx_pair_molatomatom() (in module hippynn.graphs.indextransformers.pairs) idx_QuadTriMol() (in module hippynn.graphs.indextransformers.tensors) IdxType (class in hippynn) (class in hippynn.graphs) (class in hippynn.graphs.indextypes) (class in hippynn.graphs.indextypes.type_def) index_type_coercion() (in module hippynn.graphs.indextypes) (in module hippynn.graphs.indextypes.reduce_funcs) IndexFormTransformer (class in hippynn.graphs.nodes.base.definition_helpers) IndexNode (class in hippynn.graphs.nodes.base.multi) Indices (class in hippynn.graphs.nodes.inputs) initialize_buffers() (PairMemory method) input_type_str (CellNode attribute) (DensityMatrixNode attribute) (ForceNode attribute) (Indices attribute) (InputCharges attribute) (InputNode attribute) (NotConvergedNode attribute) (PairIndices attribute) (PositionsNode attribute) (SpeciesNode attribute) (SplitIndices attribute)

InputCharges (class in hippynn.graphs.nodes.inputs) InputNode (class in hippynn.graphs.nodes.base.base) inputs (Predictor property), [1], [2] interaction_layers (Hipnn property) InteractionPlot (class in hippynn.plotting.plotters) InteractLayer (class in hippynn.layers.hiplayers) InteractLayerQuad (class in hippynn.layers.hiplayers) InteractLayerVec (class in hippynn.layers.hiplayers) InverseSensitivityModule (class in hippynn.layers.hiplayers) InvNode (class in hippynn.graphs.nodes.base.algebra) is_equal_state_dict() (in module hippynn.tools) is_scheduler_like() (in module hippynn.experiment.controllers) isiterable() (in module hippynn.tools)

K

k (LightingPrintStagesCallback attribute) KDTreeNeighbors (class in hippynn.layers.pairs.dispatch)

KDTreePairs (class in hippynn.graphs.nodes.pairs) KDTreePairsMemory (class in hippynn.graphs.nodes.pairs) (class in hippynn.layers.pairs.dispatch)

L

l1reg() (in module hippynn.graphs.nodes.loss) l2reg() (in module hippynn.graphs.nodes.loss) LambdaModule (class in hippynn.layers.algebra) LangevinDynamics (class in hippynn.molecular_dynamics) (class in hippynn.molecular_dynamics.md) launch_bounds() (NumbaCompatibleTensorFunction method) learning_rate (SetupParams attribute), [1] LightingPrintStagesCallback (class in hippynn.experiment.lightning_trainer) ListMod (class in hippynn.layers.algebra) ListNode (class in hippynn.graphs.nodes.misc) load_arrays() (AseDatabase method), [1] (DirectoryDatabase method), [1], [2] (NPZDatabase method), [1], [2] (PyAniDirectoryDB method) (PyAniFileDB method) (SNAPDirectoryDatabase method) load_checkpoint() (in module hippynn) (in module hippynn.experiment) (in module hippynn.experiment.serialization) load_checkpoint_from_cwd() (in module hippynn) (in module hippynn.experiment) (in module hippynn.experiment.serialization) load_from_checkpoint() (HippynnLightningModule class method) load_model_from_cwd() (in module hippynn) (in module hippynn.experiment) (in module hippynn.experiment.serialization)

load_saved_tensors() (in module hippynn.experiment.serialization) load_state_dict() (Controller method) (RaiseBatchSizeOnPlateau method) LocalAtomEnergyNode (class in hippynn.interfaces.lammps_interface.mliap_interface) LocalAtomsEnergy (class in hippynn.interfaces.lammps_interface.mliap_interface) LocalChargeEnergy (class in hippynn.graphs.nodes.targets) (class in hippynn.layers.targets) LocalDampingCosine (class in hippynn.layers.physics) LocalEnergy (class in hippynn.layers.excited) LocalEnergyNode (class in hippynn.graphs.nodes.excited) log() (BFGSv1 method) (BFGSv2 method) (BFGSv3 method) (FIRE method) log_terminal() (in module hippynn) (in module hippynn.tools) loss (TrainingModules attribute) loss_func() (WeightedMAELoss static method) (WeightedMSELoss static method) LossInputNode (class in hippynn.graphs.nodes.base.base) LossPredNode (class in hippynn.graphs.nodes.base.base) LossTrueNode (class in hippynn.graphs.nodes.base.base) LPReg (class in hippynn.layers.regularization) lpreg() (in module hippynn.graphs.nodes.loss)

M

MAELoss (class in hippynn.graphs.nodes.loss) MAEPhaseLoss (class in hippynn.graphs.nodes.excited) main_output (LossTrueNode property) (MultiNode property) MainOutputTransformer (class in hippynn.graphs.nodes.base.definition_helpers) make_automatic_splits() (Database method), [1], [2] make_database_cache() (Database method), [1], [2] make_ensemble() (in module hippynn.graphs) (in module hippynn.graphs.ensemble) make_ensemble_graph() (in module hippynn.graphs.ensemble) make_ensemble_info() (in module hippynn.graphs.ensemble) make_explicit_split() (Database method), [1], [2] make_explicit_split_bool() (Database method), [1], [2] make_full_location() (PlotMaker method), [1] make_generator() (Database method), [1], [2] make_kernel() (NumbaCompatibleTensorFunction method) make_plot() (Plotter method) make_plots() (PlotMaker method), [1] make_random_split() (Database method), [1], [2] make_restarter() (Restartable class method) make_sparse_sense() (in module hippynn.custom_kernels.env_sparse) make_trainvalidtest_split() (Database method), [1], [2] match() (ParentExpander method) matched_idx_coercion() (ParentExpander method) matchlen() (ParentExpander method) max_epochs (Controller property) (PatienceController property) (SetupParams attribute), [1] Mean (class in hippynn.graphs.nodes.loss) mean_sq() (in module hippynn.graphs.nodes.loss) MeanSq (class in hippynn.graphs.nodes.loss) Memory (class in hippynn.graphs.nodes.pairs) merge_children() (in module hippynn.graphs.gops) merge_children_recursive() (in module hippynn.graphs.gops) MessagePassingKernels (class in hippynn.custom_kernels.registry) MetricTracker (class in hippynn.experiment.metric_tracker) min_dist_info() (in module hippynn.layers.pairs.analysis) MinDistModule (class in hippynn.layers.pairs.analysis) MinDistNode (class in hippynn.graphs.nodes.pairs) MLIAPInterface (class in hippynn.interfaces.lammps_interface.mliap_interface) MLSEQM (class in hippynn.interfaces.pyseqm_interface.mlseqm) MLSEQM_Node (class in hippynn.interfaces.pyseqm_interface.mlseqm) model (MolecularDynamics property), [1] (TrainingModules attribute) model_device (Predictor property), [1], [2] model_input_map (Variable property), [1] module hippynn hippynn.custom_kernels hippynn.custom_kernels.autograd_wrapper hippynn.custom_kernels.env_pytorch hippynn.custom_kernels.env_sparse hippynn.custom_kernels.fast_convert hippynn.custom_kernels.registry hippynn.custom_kernels.tensor_wrapper hippynn.custom_kernels.utils hippynn.databases hippynn.databases.database hippynn.databases.h5_pyanitools hippynn.databases.ondisk hippynn.databases.restarter hippynn.databases.SNAPJson hippynn.experiment hippynn.experiment.assembly hippynn.experiment.controllers hippynn.experiment.device hippynn.experiment.evaluator hippynn.experiment.lightning_trainer hippynn.experiment.metric_tracker hippynn.experiment.routines hippynn.experiment.serialization hippynn.experiment.step_functions hippynn.graphs hippynn.graphs.ensemble hippynn.graphs.gops hippynn.graphs.graph hippynn.graphs.indextransformers hippynn.graphs.indextransformers.atoms hippynn.graphs.indextransformers.pairs hippynn.graphs.indextransformers.tensors hippynn.graphs.indextypes hippynn.graphs.indextypes.reduce_funcs hippynn.graphs.indextypes.registry hippynn.graphs.indextypes.type_def hippynn.graphs.nodes hippynn.graphs.nodes.base hippynn.graphs.nodes.base.algebra hippynn.graphs.nodes.base.base hippynn.graphs.nodes.base.definition_helpers hippynn.graphs.nodes.base.multi hippynn.graphs.nodes.base.node_functions hippynn.graphs.nodes.excited hippynn.graphs.nodes.indexers hippynn.graphs.nodes.inputs hippynn.graphs.nodes.loss hippynn.graphs.nodes.misc hippynn.graphs.nodes.networks hippynn.graphs.nodes.pairs hippynn.graphs.nodes.physics hippynn.graphs.nodes.tags hippynn.graphs.nodes.targets hippynn.graphs.predictor hippynn.graphs.viz hippynn.interfaces hippynn.interfaces.ase_interface hippynn.interfaces.ase_interface.ase_database hippynn.interfaces.ase_interface.ase_unittests hippynn.interfaces.ase_interface.calculator hippynn.interfaces.ase_interface.pairfinder hippynn.interfaces.lammps_interface hippynn.interfaces.lammps_interface.mliap_interface hippynn.interfaces.pyseqm_interface hippynn.interfaces.pyseqm_interface.callback hippynn.interfaces.pyseqm_interface.check hippynn.interfaces.pyseqm_interface.gen_par hippynn.interfaces.pyseqm_interface.mlseqm hippynn.interfaces.pyseqm_interface.seqm_modules hippynn.interfaces.pyseqm_interface.seqm_nodes hippynn.interfaces.pyseqm_interface.seqm_one hippynn.interfaces.schnetpack_interface hippynn.layers hippynn.layers.algebra hippynn.layers.excited hippynn.layers.hiplayers hippynn.layers.indexers hippynn.layers.pairs hippynn.layers.pairs.analysis hippynn.layers.pairs.dispatch hippynn.layers.pairs.filters hippynn.layers.pairs.indexing hippynn.layers.pairs.open hippynn.layers.pairs.periodic hippynn.layers.physics hippynn.layers.regularization hippynn.layers.targets hippynn.layers.transform hippynn.molecular_dynamics hippynn.molecular_dynamics.md hippynn.networks hippynn.networks.hipnn hippynn.optimizer hippynn.optimizer.algorithms hippynn.optimizer.batch_optimizer hippynn.optimizer.utils hippynn.plotting hippynn.plotting.plotmaker hippynn.plotting.plotters hippynn.plotting.timeplots hippynn.pretraining hippynn.tools

MolAtom (IdxType attribute), [1], [2], [3] MolAtomAtom (IdxType attribute), [1], [2], [3] MolecularDynamics (class in hippynn.molecular_dynamics) (class in hippynn.molecular_dynamics.md) Molecules (IdxType attribute), [1], [2], [3] MolPairSummer (class in hippynn.layers.pairs.indexing) MolSummer (class in hippynn.layers.indexers) MSELoss (class in hippynn.graphs.nodes.loss) MSEPhaseLoss (class in hippynn.graphs.nodes.excited) MulNode (class in hippynn.graphs.nodes.base.algebra) MultiGradient (class in hippynn.layers.physics) MultiGradientNode (class in hippynn.graphs.nodes.physics) MultiNode (class in hippynn.graphs.nodes.base.multi)

N

NACR (class in hippynn.layers.excited) NACRMultiState (class in hippynn.layers.excited) NACRMultiStateNode (class in hippynn.graphs.nodes.excited) NACRNode (class in hippynn.graphs.nodes.excited) NamedTensorDataset (class in hippynn.databases.database) NegNode (class in hippynn.graphs.nodes.base.algebra) neighbor_list_kdtree() (in module hippynn.layers.pairs.dispatch) neighbor_list_np() (in module hippynn.layers.pairs.dispatch) Network (class in hippynn.graphs.nodes.tags) NewtonRaphson (class in hippynn.optimizer.algorithms) Node (class in hippynn.graphs.nodes.base.base) node_from_name() (GraphModule method), [1], [2] NodeAmbiguityError NodeNotFound

NodeOperationError NoRestart (class in hippynn.databases.restarter) norm (Hist2D property), [1] NotConvergedNode (class in hippynn.interfaces.pyseqm_interface.seqm_one) NotFound (IdxType attribute), [1], [2], [3] np_of_torchdefaultdtype() (in module hippynn.tools) NPNeighbors (class in hippynn.layers.pairs.dispatch) NPZDatabase (class in hippynn) (class in hippynn.databases) (class in hippynn.databases.ondisk) NullUpdater (class in hippynn.molecular_dynamics) (class in hippynn.molecular_dynamics.md) num_orb() (in module hippynn.interfaces.pyseqm_interface.seqm_modules) NumbaCompatibleTensorFunction (class in hippynn.custom_kernels.tensor_wrapper) NumpyDynamicPairs (class in hippynn.graphs.nodes.pairs)

O

of_node() (ReduceSingleNode class method) on_load_checkpoint() (HippynnLightningModule method) on_save_checkpoint() (HippynnLightningModule method) on_test_end() (HippynnLightningModule method) on_test_epoch_end() (HippynnLightningModule method) on_train_epoch_start() (HippynnLightningModule method) on_validation_end() (HippynnLightningModule method) on_validation_epoch_end() (HippynnLightningModule method)

OneHotEncoder (class in hippynn.graphs.nodes.indexers) OneHotSpecies (class in hippynn.layers.indexers) OpenPairIndexer (class in hippynn.graphs.nodes.pairs) (class in hippynn.layers.pairs.open) Optimizer (class in hippynn.optimizer.batch_optimizer) optimizer (RaiseBatchSizeOnPlateau property) (SetupParams attribute), [1] out_shape() (NumbaCompatibleTensorFunction method) outputs (Predictor property), [1], [2]

P

p_value (QScreening property) pack_par() (in module hippynn.interfaces.pyseqm_interface.seqm_modules) pad_np_array_to_length_with_zeros() (in module hippynn.tools) padded_neighlist() (in module hippynn.layers.pairs.indexing) PaddedNeighborNode (class in hippynn.graphs.nodes.pairs) PaddedNeighModule (class in hippynn.layers.pairs.indexing) PaddingIndexer (class in hippynn.graphs.nodes.indexers) (class in hippynn.layers.indexers) Pair (IdxType attribute), [1], [2], [3] PairCache (class in hippynn.graphs.nodes.tags) PairCacher (class in hippynn.graphs.nodes.pairs) (class in hippynn.layers.pairs.indexing) PairDeIndexer (class in hippynn.graphs.nodes.pairs) (class in hippynn.layers.pairs.indexing) PairFilter (class in hippynn.graphs.nodes.pairs) PairIndexer (class in hippynn.graphs.nodes.tags) PairIndices (class in hippynn.graphs.nodes.inputs) PairMemory (class in hippynn.layers.pairs.open) PairReIndexer (class in hippynn.graphs.nodes.pairs) (class in hippynn.layers.pairs.indexing) PairUncacher (class in hippynn.graphs.nodes.pairs) (class in hippynn.layers.pairs.indexing) param_print() (in module hippynn.tools) ParentExpander (class in hippynn.graphs.nodes.base.definition_helpers) pass_to_pytorch() (in module hippynn.interfaces.ase_interface.calculator) PatienceController (class in hippynn.experiment.controllers) PBCHandle (class in hippynn.interfaces.ase_interface.calculator) PerAtom (class in hippynn.graphs.nodes.physics) (class in hippynn.layers.physics) PeriodicPairIndexer (class in hippynn.graphs.nodes.pairs) (class in hippynn.layers.pairs.periodic) PeriodicPairIndexerMemory (class in hippynn.graphs.nodes.pairs) (class in hippynn.layers.pairs.periodic) PeriodicPairOutputs (class in hippynn.graphs.nodes.pairs) plot_all_over_time() (in module hippynn.experiment.metric_tracker) (in module hippynn.plotting.timeplots) plot_over_time() (in module hippynn.plotting.timeplots) (MetricTracker method) plot_phase() (PlotMaker method), [1] PlotMaker (class in hippynn.plotting) (class in hippynn.plotting.plotmaker)

Plotter (class in hippynn.plotting.plotters) plt_fn() (ComposedPlotter method), [1] (HierarchicalityPlot method), [1] (Hist1D method), [1] (Hist1DComp method) (Hist2D method), [1] (InteractionPlot method) (Plotter method) (SensitivityPlot method), [1] populate_custom_kernel_availability() (in module hippynn.custom_kernels) Positions (class in hippynn.graphs.nodes.tags) PositionsNode (class in hippynn.graphs.nodes.inputs) post_step() (LangevinDynamics method), [1] (NullUpdater method), [1] (VariableUpdater method), [1] (VelocityVerlet method), [1] PowNode (class in hippynn.graphs.nodes.base.algebra) pre_step() (LangevinDynamics method), [1] (NullUpdater method), [1] (VariableUpdater method), [1] (VelocityVerlet method), [1] precompute_pairs() (in module hippynn.experiment.assembly) pred (LossInputNode property) predict_all() (Predictor method), [1], [2] predict_batched() (Predictor method), [1], [2] Predictor (class in hippynn) (class in hippynn.graphs) (class in hippynn.graphs.predictor) prettyprint_arrays() (in module hippynn.databases.database) print_lr() (in module hippynn.tools) print_structure() (GraphModule method), [1], [2] process_batches() (PyAniMethods method) process_configs() (SNAPDirectoryDatabase method) progress_bar() (in module hippynn.tools) push_epoch() (Controller method) (PatienceController method) PyAniDirectoryDB (class in hippynn.databases.h5_pyanitools) PyAniFileDB (class in hippynn.databases.h5_pyanitools) PyAniMethods (class in hippynn.databases.h5_pyanitools)

Q

QScreening (class in hippynn.layers.physics) QuadMol (IdxType attribute), [1], [2], [3] QuadPack (class in hippynn.layers.indexers) (IdxType attribute), [1], [2], [3]

Quadrupole (class in hippynn.layers.physics) QuadrupoleNode (class in hippynn.graphs.nodes.physics) QuadUnpack (class in hippynn.layers.indexers) QuadUnpackNode (class in hippynn.graphs.nodes.indexers)

R

RaiseBatchSizeOnPlateau (class in hippynn.experiment.controllers) RDFBins (class in hippynn.graphs.nodes.pairs) (class in hippynn.layers.pairs.analysis) rebuild_neighbors() (HippynnCalculator method), [1] recalculation_needed() (PairMemory method) recursive_param_count() (in module hippynn.tools) ReduceSingleNode (class in hippynn.graphs.nodes.loss) register_index_transformer() (in module hippynn.graphs.indextypes) (in module hippynn.graphs.indextypes.registry) register_metrics() (MetricTracker method) regularization_params() (Hipnn method) (InteractLayer method) (ResNetWrapper method) ReIndexAtomMod (class in hippynn.interfaces.lammps_interface.mliap_interface) ReIndexAtomNode (class in hippynn.interfaces.lammps_interface.mliap_interface) reload_settings() (in module hippynn) remove_high_property() (Database method), [1], [2] replace_inputs() (in module hippynn.graphs.ensemble) replace_node() (in module hippynn.graphs) (in module hippynn.graphs.gops) replace_node_with_constant() (in module hippynn.graphs.gops) require_compatible_idx_states() (ParentExpander method) require_idx_states() (ParentExpander method)

required_nodes (PlotMaker property), [1] required_variable_data (LangevinDynamics attribute), [1] (VariableUpdater attribute), [1] (VelocityVerlet attribute), [1] requires_grad (InputNode attribute) reset() (BFGSv1 method) (BFGSv2 method) (BFGSv3 method) (FIRE method) (NewtonRaphson method) reset_data() (MolecularDynamics method), [1] reset_reuse_percentage() (Memory method) (PairMemory method) ResNetWrapper (class in hippynn.layers.transform) resort_pairs_cached() (in module hippynn.custom_kernels.utils) Restartable (class in hippynn.databases.restarter) RestartDB (class in hippynn.databases.restarter) Restarter (class in hippynn.databases.restarter) restore_checkpoint() (in module hippynn.experiment.serialization) reuse_percentage (Memory property) (PairMemory property) Rsq (class in hippynn.graphs.nodes.loss) RsqMod (class in hippynn.graphs.nodes.loss) run() (MolecularDynamics method), [1]

S

save() (in module hippynn.interfaces.pyseqm_interface.check) (MLSEQM method) save_and_stop_after() (in module hippynn.interfaces.pyseqm_interface.callback) Scalar (IdxType attribute), [1], [2], [3] Scale (class in hippynn.interfaces.pyseqm_interface.seqm_modules) ScaleNode (class in hippynn.interfaces.pyseqm_interface.seqm_nodes) scheduler (SetupParams attribute), [1] SchNetNode (class in hippynn.interfaces.schnetpack_interface) SchNetWrapper (class in hippynn.interfaces.schnetpack_interface) ScreenedCoulombEnergy (class in hippynn.layers.physics) ScreenedCoulombEnergyNode (class in hippynn.graphs.nodes.physics) search_by_name() (in module hippynn.graphs.gops) send_to_device() (Database method), [1], [2] sensesum() (in module hippynn.custom_kernels) (in module hippynn.custom_kernels.env_pytorch) (in module hippynn.custom_kernels.env_sparse) sensitivity_layers (Hipnn property) SensitivityBottleneck (class in hippynn.layers.hiplayers) SensitivityModule (class in hippynn.layers.hiplayers) SensitivityPlot (class in hippynn.plotting) (class in hippynn.plotting.plotters) SEQM_All (class in hippynn.interfaces.pyseqm_interface.seqm_modules) SEQM_AllNode (class in hippynn.interfaces.pyseqm_interface.seqm_nodes) SEQM_Energy (class in hippynn.interfaces.pyseqm_interface.seqm_modules) SEQM_EnergyNode (class in hippynn.interfaces.pyseqm_interface.seqm_nodes) SEQM_MaskOnMol (class in hippynn.interfaces.pyseqm_interface.seqm_modules) SEQM_MaskOnMolAtom (class in hippynn.interfaces.pyseqm_interface.seqm_modules) SEQM_MaskOnMolAtomNode (class in hippynn.interfaces.pyseqm_interface.seqm_nodes) SEQM_MaskOnMolNode (class in hippynn.interfaces.pyseqm_interface.seqm_nodes) SEQM_MaskOnMolOrbital (class in hippynn.interfaces.pyseqm_interface.seqm_modules) SEQM_MaskOnMolOrbitalAtom (class in hippynn.interfaces.pyseqm_interface.seqm_modules) SEQM_MaskOnMolOrbitalAtomNode (class in hippynn.interfaces.pyseqm_interface.seqm_nodes) SEQM_MaskOnMolOrbitalNode (class in hippynn.interfaces.pyseqm_interface.seqm_nodes) SEQM_MolMask (class in hippynn.interfaces.pyseqm_interface.seqm_modules) SEQM_MolMaskNode (class in hippynn.interfaces.pyseqm_interface.seqm_nodes) SEQM_One_All (class in hippynn.interfaces.pyseqm_interface.seqm_one) SEQM_One_AllNode (class in hippynn.interfaces.pyseqm_interface.seqm_one) SEQM_One_Energy (class in hippynn.interfaces.pyseqm_interface.seqm_one) SEQM_One_EnergyNode (class in hippynn.interfaces.pyseqm_interface.seqm_one) SEQM_OrbitalMask (class in hippynn.interfaces.pyseqm_interface.seqm_modules) SEQM_OrbitalMaskNode (class in hippynn.interfaces.pyseqm_interface.seqm_nodes) set() (PBCHandle method) set_atoms() (HippynnCalculator method), [1] set_controller() (RaiseBatchSizeOnPlateau method) set_custom_kernels() (in module hippynn) (in module hippynn.custom_kernels) set_dbname() (MultiNode method) set_devices() (in module hippynn.experiment.device) set_e0_values() (in module hippynn.pretraining) set_extra_state() (InteractLayerVec method)

set_images() (PairCacher method) (PairUncacher method) set_skin() (PairMemory method) settings (in module hippynn), [1] setup_and_train() (in module hippynn) (in module hippynn.experiment) (in module hippynn.experiment.routines) setup_ASE_graph() (in module hippynn.interfaces.ase_interface.calculator) setup_LAMMPS_graph() (in module hippynn.interfaces.lammps_interface.mliap_interface) setup_training() (in module hippynn) (in module hippynn.experiment) (in module hippynn.experiment.routines) SetupParams (class in hippynn.experiment) (class in hippynn.experiment.routines) SingleNode (class in hippynn.graphs.nodes.base.base) skin (Memory property) (PairMemory property) SNAPDirectoryDatabase (class in hippynn.databases.SNAPJson) soft_index_type_coercion() (in module hippynn.graphs.indextypes) (in module hippynn.graphs.indextypes.reduce_funcs) sort_by_index() (Database method), [1], [2] Species (class in hippynn.graphs.nodes.tags) species_set (Encoder attribute) SpeciesNode (class in hippynn.graphs.nodes.inputs) split_the_rest() (Database method), [1], [2] SplitIndices (class in hippynn.graphs.nodes.inputs) standard_step_fn() (in module hippynn.experiment.step_functions) StandardStep (class in hippynn.experiment.step_functions) state_dict() (Controller method) (RaiseBatchSizeOnPlateau method) StaticImagePeriodicPairIndexer (class in hippynn.layers.pairs.periodic) Std (class in hippynn.graphs.nodes.loss) step (StepFn attribute) step() (BFGSv1 method) (BFGSv2 method) (BFGSv3 method) (ClosureStep static method) (FIRE method) (NewtonRaphson method) (RaiseBatchSizeOnPlateau method) (StandardStep static method) (TwoStep static method) StepFn (class in hippynn.experiment.step_functions) stopping_key (SetupParams attribute), [1] StrainInducer (class in hippynn.graphs.nodes.misc) StressForce (class in hippynn.layers.physics) StressForceNode (class in hippynn.graphs.nodes.physics) SubNode (class in hippynn.graphs.nodes.base.algebra) SysMaxOfAtoms (class in hippynn.layers.indexers) SysMaxOfAtomsNode (class in hippynn.graphs.nodes.indexers)

T

table_evaluation_print() (in module hippynn.experiment.metric_tracker) table_evaluation_print_better() (in module hippynn.experiment.metric_tracker) TeedFileOutput (class in hippynn.tools) temporary_parents() (in module hippynn.graphs.nodes.base.definition_helpers) test_dataloader() (HippynnDataModule method) test_model() (in module hippynn) (in module hippynn.experiment) (in module hippynn.experiment.routines) test_step() (HippynnLightningModule method) to() (HippynnCalculator method), [1] (MolecularDynamics method), [1] (Predictor method), [1], [2] (Variable method), [1] torch_module (AddNode attribute) (AtLeast2D attribute) (DivNode attribute) (InvNode attribute) (MAELoss attribute) (MAEPhaseLoss attribute) (Mean attribute) (MeanSq attribute) (MSELoss attribute) (MSEPhaseLoss attribute) (MulNode attribute) (NegNode attribute) (PowNode attribute) (Rsq attribute) (Std attribute) (SubNode attribute) (Var attribute) (WeightedMAELoss attribute) (WeightedMSELoss attribute)

TorchNeighbors (class in hippynn.layers.pairs.dispatch) train_dataloader() (HippynnDataModule method) train_model() (in module hippynn) (in module hippynn.experiment) (in module hippynn.experiment.routines) training_loop() (in module hippynn.experiment.routines) training_step() (HippynnLightningModule method) TrainingModules (class in hippynn.experiment.assembly) trim_by_species() (Database method), [1], [2] true (LossInputNode property) TupleTypeMismatch TwoStep (class in hippynn.experiment.step_functions) twostep_step_fn() (in module hippynn.experiment.step_functions)

U

UnaryNode (class in hippynn.graphs.nodes.base.algebra) unsqueeze_multiple() (in module hippynn.tools) update_B() (BFGSv1 method) (BFGSv2 method)

update_Binv() (BFGSv3 method) update_scf_backward_eps() (in module hippynn.interfaces.pyseqm_interface.callback) update_scf_eps() (in module hippynn.interfaces.pyseqm_interface.callback) updater (Variable property), [1]

V

val_dataloader() (HippynnDataModule method) validation_step() (HippynnLightningModule method) ValueMod (class in hippynn.layers.algebra) ValueNode (class in hippynn.graphs.nodes.base.algebra) Var (class in hippynn.graphs.nodes.loss) var_list (Database property), [1], [2] (Evaluator property) Variable (class in hippynn.molecular_dynamics) (class in hippynn.molecular_dynamics.md) variable (VariableUpdater property), [1]

variables (MolecularDynamics property), [1] VariableUpdater (class in hippynn.molecular_dynamics) (class in hippynn.molecular_dynamics.md) VecMag (class in hippynn.graphs.nodes.physics) (class in hippynn.layers.physics) VelocityVerlet (class in hippynn.molecular_dynamics) (class in hippynn.molecular_dynamics.md) via_numpy() (in module hippynn.custom_kernels.tensor_wrapper) visualize_connected_nodes() (in module hippynn.graphs.viz) visualize_graph_module() (in module hippynn.graphs.viz) visualize_node_set() (in module hippynn.graphs.viz)

W

warn_if_under() (in module hippynn.layers.hiplayers) WeightedMAELoss (class in hippynn.graphs.nodes.loss) (class in hippynn.layers.algebra) WeightedMSELoss (class in hippynn.graphs.nodes.loss) (class in hippynn.layers.algebra) WolfScreening (class in hippynn.layers.physics) wrap_as_node() (in module hippynn.graphs.nodes.base.algebra)

wrap_envops() (in module hippynn.custom_kernels.autograd_wrapper) wrap_outputs() (Predictor method), [1], [2] wrap_points_np() (in module hippynn.layers.pairs.dispatch) write() (TeedFileOutput method) write_h5() (Database method), [1], [2] (in module hippynn.databases.h5_pyanitools) write_npz() (Database method), [1], [2]