hippynn
Contents:
How to install hippynn
Examples
User Guide
hippynn API documentation
License
hippynn
Index
Index
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A
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B
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C
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D
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E
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F
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G
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H
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I
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K
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L
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M
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N
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O
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P
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Q
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R
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S
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T
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U
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V
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W
_
__init__() (AlphaScreening method)
(AseDatabase method)
,
[1]
,
[2]
(AtLeast2D method)
(AtomDeIndexer method)
(AtomMask method)
(AtomMaskNode method)
(AtomReIndexer method)
(AtomToMolSummer method)
(BinNode method)
(BondToMolSummmer method)
(CellScaleInducer method)
(ChargeMomentNode method)
(CombineEnergy method)
(CombineEnergyNode method)
(CombineScreenings method)
(CompatibleIdxTypeTransformer method)
(ComposedPlotter method)
(Controller method)
(CosCutoff method)
(CoulombEnergy method)
(CoulombEnergyNode method)
(CupyGPUKernel method)
(Database method)
,
[1]
(Dipole method)
(DirectoryDatabase method)
,
[1]
(Energy_One method)
(EnsembleTarget method)
(Envops_tester method)
(Evaluator method)
(EwaldRealSpaceScreening method)
(ExternalNeighborIndexer method)
(FilterBondsOneway method)
(FormAssertion method)
(FormAssertLength method)
(FormTransformer method)
(FuzzyHistogram method)
(FuzzyHistogrammer method)
(GaussianSensitivityModule method)
(gen_par method)
(Gradient method)
(GradientNode method)
(GraphModule method)
,
[1]
(Hamiltonian_One method)
(HBondNode method)
(HBondSymmetric method)
(HCharge method)
(HChargeNode method)
(HEnergy method)
(HEnergyNode method)
(HierarchicalityPlot method)
(Hipnn method)
,
[1]
(HipnnVec method)
,
[1]
(HippynnCalculator method)
,
[1]
(Hist1D method)
(Hist1DComp method)
(Hist2D method)
(Idx method)
(IndexFormTransformer method)
(IndexNode method)
(Indices method)
(InputNode method)
(InteractionPlot method)
(InteractLayer method)
(InteractLayerQuad method)
(InteractLayerVec method)
(InverseSensitivityModule method)
(KDTreePairsMemory method)
(LambdaModule method)
(ListNode method)
(LocalAtomEnergyNode method)
(LocalAtomsEnergy method)
(LocalChargeEnergy method)
,
[1]
(LocalDampingCosine method)
(LocalEnergy method)
(LocalEnergyNode method)
(LossInputNode method)
(LossPredNode method)
(LossTrueNode method)
(LPReg method)
(MainOutputTransformer method)
(MetricTracker method)
(MinDistNode method)
(MLIAPInterface method)
(MLSEQM method)
(MLSEQM_Node method)
(MultiGradient method)
(MultiGradientNode method)
(MultiNode method)
(NACR method)
(NACRMultiState method)
(NACRMultiStateNode method)
(NACRNode method)
(NamedTensorDataset method)
(NPZDatabase method)
,
[1]
(NumbaCompatibleTensorFunction method)
(OneHotEncoder method)
(OneHotSpecies method)
(OpenPairIndexer method)
(PaddedNeighborNode method)
(PaddingIndexer method)
(PairCacher method)
,
[1]
(PairDeIndexer method)
(PairFilter method)
(PairMemory method)
(PairReIndexer method)
(PairUncacher method)
,
[1]
(ParentExpander method)
(PatienceController method)
(PBCHandle method)
(PerAtom method)
(PeriodicPairIndexer method)
(PeriodicPairIndexerMemory method)
(PlotMaker method)
(Plotter method)
(Predictor method)
,
[1]
(PyAniDirectoryDB method)
(PyAniFileDB method)
(QScreening method)
(QuadPack method)
(Quadrupole method)
(QuadUnpack method)
(QuadUnpackNode method)
(RaiseBatchSizeOnPlateau method)
(RDFBins method)
,
[1]
(ReduceSingleNode method)
(ReIndexAtomNode method)
(ResNetWrapper method)
(RestartDB method)
(Scale method)
(ScaleNode method)
(SchNetNode method)
(SchNetWrapper method)
(ScreenedCoulombEnergy method)
(ScreenedCoulombEnergyNode method)
(SensitivityBottleneck method)
(SensitivityModule method)
(SensitivityPlot method)
(SEQM_All method)
(SEQM_Energy method)
(SEQM_EnergyNode method)
(SEQM_MaskOnMol method)
(SEQM_MaskOnMolAtom method)
(SEQM_MaskOnMolAtomNode method)
(SEQM_MaskOnMolNode method)
(SEQM_MaskOnMolOrbital method)
(SEQM_MaskOnMolOrbitalAtom method)
(SEQM_MaskOnMolOrbitalAtomNode method)
(SEQM_MaskOnMolOrbitalNode method)
(SEQM_MolMask method)
(SEQM_MolMaskNode method)
(SEQM_One_All method)
(SEQM_One_Energy method)
(SEQM_One_EnergyNode method)
(SEQM_OrbitalMask method)
(SEQM_OrbitalMaskNode method)
(SetupParams method)
,
[1]
(SNAPDirectoryDatabase method)
(SplitIndices method)
(StaticImagePeriodicPairIndexer method)
(StrainInducer method)
(StressForce method)
(StressForceNode method)
(SysMaxOfAtomsNode method)
(teed_file_output method)
(TimedSnippet method)
(TimerHolder method)
(UnaryNode method)
(ValueMod method)
(ValueNode method)
(VecMag method)
(WolfScreening method)
A
absolute_errors() (in module hippynn.graphs.nodes.loss)
acquire_encoding_padding() (in module hippynn.graphs.nodes.indexers)
active_directory() (in module hippynn.tools)
add() (TimerHolder method)
add_class_doc() (CompatibleIdxTypeTransformer method)
(FormAssertion method)
(FormAssertLength method)
(FormHandler method)
(FormTransformer method)
(IndexFormTransformer method)
(MainOutputTransformer method)
add_output() (Predictor method)
,
[1]
AddNode (class in hippynn.graphs.nodes.base.algebra)
adds_to_forms() (in module hippynn.graphs.nodes.base.definition_helpers)
all_close_witherror() (Envops_tester method)
AlphaScreening (class in hippynn.layers.physics)
AlwaysMatch (class in hippynn.graphs.nodes.base.definition_helpers)
apply_to_database() (Predictor method)
,
[1]
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.databases)
(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)
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]
AtomToMolSummer (class in hippynn.graphs.nodes.physics)
attempt_reload() (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]
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_all_grad() (Envops_tester method)
check_all_grad_once() (Envops_tester method)
check_allclose() (Envops_tester method)
check_allclose_once() (Envops_tester method)
check_correctness() (Envops_tester method)
check_dist() (in module hippynn.interfaces.pyseqm_interface.check)
check_empty() (Envops_tester method)
check_evaluation_order() (in module hippynn.graphs.gops)
check_grad_and_gradgrad() (Envops_tester method)
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)
check_speed() (Envops_tester method)
clear_index_cache() (in module hippynn.graphs.indextypes)
(in module hippynn.graphs.indextypes.registry)
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.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)
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)
(WrappedEnvsum static method)
(WrappedFeatsum static method)
(WrappedSensesum static 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)
CupyEnvsum (class in hippynn.custom_kernels.env_cupy)
CupyFeatsum (class in hippynn.custom_kernels.env_cupy)
CupyGPUKernel (class in hippynn.custom_kernels.env_cupy)
CupySensesum (class in hippynn.custom_kernels.env_cupy)
current_epoch (MetricTracker property)
D
Database (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)
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 (SetupParams attribute)
,
[1]
device_fallback() (in module hippynn.tools)
Dipole (class in hippynn.layers.physics)
DipoleNode (class in hippynn.graphs.nodes.physics)
DirectoryDatabase (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)
DynamicPeriodicPairs (class in hippynn.graphs.nodes.pairs)
E
elapsed (TimedSnippet property)
(TimerHolder property)
elementwise_compare_reduce() (in module hippynn.graphs.indextypes)
(in module hippynn.graphs.indextypes.reduce_funcs)
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)
Envops_tester (class in hippynn.custom_kernels.test_env_numba)
envsum() (in module hippynn.custom_kernels.env_pytorch)
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]
(Idx method)
(LambdaModule method)
(ValueMod method)
extract_full_file() (PyAniMethods method)
extract_snap_file() (SNAPDirectoryDatabase method)
F
featsum() (in module hippynn.custom_kernels.env_pytorch)
filter_arrays() (PyAniMethods method)
(SNAPDirectoryDatabase method)
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)
flush() (teed_file_output 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]
(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_graph() (Predictor class method)
,
[1]
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)
get_charges() (HippynnCalculator method)
,
[1]
get_connected_nodes() (in module hippynn.graphs)
(in module hippynn.graphs.nodes.base.node_functions)
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]
get_forces() (HippynnCalculator method)
,
[1]
get_free_energy() (HippynnCalculator method)
,
[1]
get_graphs() (in module hippynn.graphs.ensemble)
get_magmom() (HippynnCalculator method)
,
[1]
get_magmoms() (HippynnCalculator method)
,
[1]
get_main_outputs() (ParentExpander method)
get_module() (GraphModule method)
,
[1]
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_simulated_data() (in module hippynn.custom_kernels.test_env_numba)
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.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.pretraining)
HierarchicalityPlot (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_cupy
module
hippynn.custom_kernels.env_numba
module
hippynn.custom_kernels.env_pytorch
module
hippynn.custom_kernels.fast_convert
module
hippynn.custom_kernels.tensor_wrapper
module
hippynn.custom_kernels.test_env_cupy
module
hippynn.custom_kernels.test_env_numba
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.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.networks
module
hippynn.networks.hipnn
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)
Hist1D (class in hippynn.plotting.plotters)
Hist1DComp (class in hippynn.plotting.plotters)
Hist2D (class in hippynn.plotting.plotters)
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.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]
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
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)
launch_bounds() (NumbaCompatibleTensorFunction method)
(WrappedEnvsum method)
(WrappedFeatsum method)
(WrappedSensesum method)
learning_rate (SetupParams attribute)
,
[1]
ListMod (class in hippynn.layers.algebra)
ListNode (class in hippynn.graphs.nodes.misc)
load_arrays() (AseDatabase method)
,
[1]
,
[2]
(DirectoryDatabase method)
,
[1]
(NPZDatabase method)
,
[1]
(PyAniDirectoryDB method)
(PyAniFileDB method)
(SNAPDirectoryDatabase method)
load_checkpoint() (in module hippynn.experiment.serialization)
load_checkpoint_from_cwd() (in module hippynn.experiment.serialization)
load_model_from_cwd() (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_terminal() (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() (in module hippynn.custom_kernels.test_env_numba)
main_output (LossTrueNode property)
(MultiNode property)
MainOutputTransformer (class in hippynn.graphs.nodes.base.definition_helpers)
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]
make_full_location() (PlotMaker method)
make_generator() (Database method)
,
[1]
make_kernel() (NumbaCompatibleTensorFunction method)
(WrappedEnvsum static method)
(WrappedFeatsum static method)
(WrappedSensesum static method)
make_plot() (Plotter method)
make_plots() (PlotMaker method)
make_random_split() (Database method)
,
[1]
make_restarter() (Restartable class method)
make_trainvalidtest_split() (Database method)
,
[1]
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_elapsed (TimerHolder property)
mean_sq() (in module hippynn.graphs.nodes.loss)
MeanSq (class in hippynn.graphs.nodes.loss)
median_elapsed (TimerHolder property)
Memory (class in hippynn.graphs.nodes.pairs)
merge_children() (in module hippynn.graphs.gops)
merge_children_recursive() (in module hippynn.graphs.gops)
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 (TrainingModules attribute)
model_device (Predictor property)
,
[1]
module
hippynn
hippynn.custom_kernels
hippynn.custom_kernels.autograd_wrapper
hippynn.custom_kernels.env_cupy
hippynn.custom_kernels.env_numba
hippynn.custom_kernels.env_pytorch
hippynn.custom_kernels.fast_convert
hippynn.custom_kernels.tensor_wrapper
hippynn.custom_kernels.test_env_cupy
hippynn.custom_kernels.test_env_numba
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.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.networks
hippynn.networks.hipnn
hippynn.plotting
hippynn.plotting.plotmaker
hippynn.plotting.plotters
hippynn.plotting.timeplots
hippynn.pretraining
hippynn.tools
MolAtom (IdxType attribute)
,
[1]
,
[2]
MolAtomAtom (IdxType attribute)
,
[1]
,
[2]
Molecules (IdxType attribute)
,
[1]
,
[2]
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)
Node (class in hippynn.graphs.nodes.base.base)
node_from_name() (GraphModule method)
,
[1]
NodeAmbiguityError
NodeNotFound
NodeOperationError
NoRestart (class in hippynn.databases.restarter)
norm (Hist2D property)
NotConvergedNode (class in hippynn.interfaces.pyseqm_interface.seqm_one)
NotFound (IdxType attribute)
,
[1]
,
[2]
np_of_torchdefaultdtype() (in module hippynn.tools)
NPNeighbors (class in hippynn.layers.pairs.dispatch)
NPZDatabase (class in hippynn.databases)
(class in hippynn.databases.ondisk)
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)
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 (SetupParams attribute)
,
[1]
out_shape() (NumbaCompatibleTensorFunction method)
(WrappedEnvsum method)
(WrappedFeatsum method)
(WrappedSensesum method)
outputs (Predictor property)
,
[1]
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]
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.plotting.timeplots)
plot_over_time() (in module hippynn.plotting.timeplots)
(MetricTracker method)
plot_phase() (PlotMaker method)
PlotMaker (class in hippynn.plotting.plotmaker)
Plotter (class in hippynn.plotting.plotters)
plt_fn() (ComposedPlotter method)
(HierarchicalityPlot method)
(Hist1D method)
(Hist1DComp method)
(Hist2D method)
(InteractionPlot method)
(Plotter method)
(SensitivityPlot method)
Positions (class in hippynn.graphs.nodes.tags)
PositionsNode (class in hippynn.graphs.nodes.inputs)
PowNode (class in hippynn.graphs.nodes.base.algebra)
precompute_pairs() (in module hippynn.experiment.assembly)
pred (LossInputNode property)
predict_all() (Predictor method)
,
[1]
predict_batched() (Predictor method)
,
[1]
Predictor (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]
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]
QuadPack (class in hippynn.layers.indexers)
(IdxType attribute)
,
[1]
,
[2]
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)
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)
remove_high_property() (Database method)
,
[1]
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)
requires_grad (InputNode attribute)
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)
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]
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]
sensesum() (in module hippynn.custom_kernels.env_pytorch)
sensitivity_layers (Hipnn property)
SensitivityBottleneck (class in hippynn.layers.hiplayers)
SensitivityModule (class in hippynn.layers.hiplayers)
SensitivityPlot (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.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)
setup_and_train() (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.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)
Species (class in hippynn.graphs.nodes.tags)
species_set (Encoder attribute)
SpeciesNode (class in hippynn.graphs.nodes.inputs)
split_the_rest() (Database method)
,
[1]
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() (ClosureStep static 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)
teed_file_output (class in hippynn.tools)
temporary_parents() (in module hippynn.graphs.nodes.base.definition_helpers)
test_model() (in module hippynn.experiment)
(in module hippynn.experiment.routines)
TimedSnippet (class in hippynn.custom_kernels.test_env_numba)
TimerHolder (class in hippynn.custom_kernels.test_env_numba)
to() (HippynnCalculator method)
,
[1]
(Predictor 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_model() (in module hippynn.experiment)
(in module hippynn.experiment.routines)
training_loop() (in module hippynn.experiment.routines)
TrainingModules (class in hippynn.experiment.assembly)
trim_all_arrays() (Database method)
,
[1]
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)
update_scf_backward_eps() (in module hippynn.interfaces.pyseqm_interface.callback)
update_scf_eps() (in module hippynn.interfaces.pyseqm_interface.callback)
V
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]
(Evaluator property)
VecMag (class in hippynn.graphs.nodes.physics)
(class in hippynn.layers.physics)
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]
wrap_points_np() (in module hippynn.layers.pairs.dispatch)
WrappedEnvsum (class in hippynn.custom_kernels.env_numba)
WrappedFeatsum (class in hippynn.custom_kernels.env_numba)
WrappedSensesum (class in hippynn.custom_kernels.env_numba)
write() (teed_file_output method)