aiida_chemshell.workflows.optimisation module

Workflows for geometry optimisation based taks.

class aiida_chemshell.workflows.optimisation.GeometryOptimisationWorkChain(*args: Any, **kwargs: Any)

Bases: WorkChain

Geometry optimisation calculation with extended optional calculation options.

DEFAULT_INPUT_TAGS = {'mlip_model': ('MLIP Foundation Model', 'The MLIP foundation model to apply fine-tuning to.'), 'vibrational_analysis': ('Vibrational Analysis Flag', 'Whether to calculate the vibrational modes of the optimised structure.')}

apply_default_input_tags() → None

Apply default labels/descriptions to WorkChain specific input nodes.

classmethod define(spec) → None

Define the AiiDA process specification for the WorkChain.

energy()

Perform a single point energy calculation on the optimised structure.

generate_mlip_training_inputs()

Convert the optimisation path files to Janus compatible inputs.

isolated_atom_energies()

Calculate isolated atomic energies for all species in the input structure.

optimise()

Perform the geometry optimisation.

result()

Extract the final workflow results.

train_mlip()

Train a given MLIP model.