graph_setup module

Full Documentation for hippynn.interfaces.lammps_interface.graph_setup module. Click here for a summary page.

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

Bases: AutoNoKw, ExpandParents, MultiNode

auto_module_class

alias of LocalAtomsEnergy

input_names = ('all_atom_energies', 'nlocal')

main_output_name = 'total_local_energy'

output_index_states = (None, <IdxType.Scalar>)

output_names = ('local_atom_energies', 'total_local_energy')

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

class LocalAtomsEnergy

Bases: Module

forward(all_atom_energies, nlocal)

Define the computation performed at every call.

Should be overridden by all subclasses.

Note

Although the recipe for forward pass needs to be defined within this function, one should call the Module instance afterwards instead of this since the former takes care of running the registered hooks while the latter silently ignores them.

class ReIndexAtomMod(*args, **kwargs)

Bases: Module

forward(raw_atom_index_array, inverse_real_atoms)

Define the computation performed at every call.

Should be overridden by all subclasses.

Note

Although the recipe for forward pass needs to be defined within this function, one should call the Module instance afterwards instead of this since the former takes care of running the registered hooks while the latter silently ignores them.

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

Bases: AutoNoKw, SingleNode

auto_module_class

alias of ReIndexAtomMod

input_names = ('raw_atom_index_array', 'inverse_real_atoms')

main_output_name = 'total_local_energy'

setup_LAMMPS_graph(energy)

Parameters:

energy – energy node for lammps interface

Returns:

graph for computing from lammps MLIAP unified inputs.