aiida_chemshell.workflows.isolated_atoms module

Workflows for isolating atomic species and calculating SP energies.

class aiida_chemshell.workflows.isolated_atoms.IsolatedAtomicEnergiesWorkChain(*args: Any, **kwargs: Any)

Bases: WorkChain

AiiDA workflow for extracting isolated atomic energies from a given structure.

atom_energies()

Run ChemShell single point calculations for each atom type.

classmethod define(spec) → None

Define the AiiDA process specification for the WorkChain.

determine_unique_atom_types() → None

Determine all unique atom types within the given structure.

result() → None

Collect the results into a dictionary.