transforms module

Full Documentation for hippynn.graphs.nodes.physics.transforms module. Click here for a summary page.

Nodes for physics transformations

class AtomToMolSummer(name, parents, module='auto', **kwargs)

Bases: ExpandParents, AutoNoKw, SingleNode

auto_module_class

alias of MolSummer

expansion0(features, **kwargs)

Used for creation from parents with signature (Node)

expansion1(features, pdxer, **kwargs)

Used for creation from parents with signature (Node, AtomIndexer)

index_state = 'Systems'

input_names = ('features', 'system_index', 'n_systems')

parent_expander: ParentExpander = <hippynn.graphs.nodes.base.definition_helpers.ParentExpander object>

class BondToMolSummmer(name, parents, module='auto', **kwargs)

Bases: ExpandParents, AutoNoKw, SingleNode

auto_module_class

alias of MolPairSummer

expansion0(features, *, purpose, **kwargs)

Used for creation from parents with signature (Node)

expansion1(features, pdxer, pair_idxer, **kwargs)

Used for creation from parents with signature (Node, AtomIndexer, PairIndexer)

expansion2(features, system_index, n_systems, **kwargs)

Used for creation from parents with signature (Node, Node, Node, Node, Node)

index_state = 'Systems'

input_names = ('pairfeatures', 'system_index', 'n_systems', 'pair_first')

parent_expander: ParentExpander = <hippynn.graphs.nodes.base.definition_helpers.ParentExpander object>

class CombineEnergyNode(*args, module='auto', **kwargs)

Bases: AutoNoKw, Energies, ExpandParents, MultiNode, _DeprecatedNamesMixin

Combines Local atom energies from different Energy Nodes.

Note

This node has parent expansion, following these procedures.

1. If matching (Node, Energies), then apply expansion0

2. If matching (Energies, Node), then apply expansion0

3. If matching (Node, Node), then apply expansion1

4. If matching (Node, Node, PaddingIndexer), then apply expansion2

5. Asserts that the number of parents is 4

6. Transforms the parents to have index states (<IdxType.Atoms>, <IdxType.Atoms>, None, None)

auto_module_class

alias of CombineEnergy

expansion0(energy_1, energy_2, **kwargs)

Used for creation from parents with signature (Energies, Node)

expansion1(energy_1, energy_2, **kwargs)

Used for creation from parents with signature (Node, Node)

expansion2(energy_1, energy_2, pdindexer, **kwargs)

Used for creation from parents with signature (Node, Node, PaddingIndexer)

input_names = ('input_atom_energy_1', 'input_atom_energy_2', 'system_index', 'n_systems')

main_output_name = 'system_energy'

output_index_states = (<IdxType.Systems>, <IdxType.Atoms>)

output_names = ('system_energy', 'atom_energies')

parent_expander = <hippynn.graphs.nodes.base.definition_helpers.ParentExpander object>

class PerAtom(name, parents, module='auto', **kwargs)

Bases: ExpandParents, AutoNoKw, SingleNode

auto_module_class

alias of PerAtom

expansion0(features, *, purpose, **kwargs)

Used for creation from parents with signature (Node)

expansion1(features, species, **kwargs)

Used for creation from parents with signature (Node, Node)

index_state = 'Systems'

input_names = ('features', 'species')

parent_expander: ParentExpander = <hippynn.graphs.nodes.base.definition_helpers.ParentExpander object>

class VecMag(name, parents, module='auto', _helper=None, **kwargs)

Bases: ExpandParents, AutoNoKw, SingleNode

auto_module_class

alias of VecMag

expansion2(vector, helper, *, purpose, **kwargs)

Used for creation from parents with signature (Node, Node)

index_state = 'Unlabeled'

input_names = ('vector',)

parent_expander: ParentExpander = <hippynn.graphs.nodes.base.definition_helpers.ParentExpander object>