aiida_chemshell.calculations.file_conversion module

CalcJob to create individual extended XYZ files for steps in an optimisation.

class aiida_chemshell.calculations.file_conversion.CreateJanusTrainingInputsCalcJob(*args: Any, **kwargs: Any)

Bases: CalcJob

CalcJob to split an XYZ trajectory into individual ext XYZ files.

create_isolated_atom_energy_xyz() → str

Create the isolated atomistic energies in the required XYZ format.

classmethod define(spec: CalcJobProcessSpec) → None

Define the inputs, outputs and metadata for the CalcJob.

generate_script() → str

Generate the python script for splitting the trajectory files.

prepare_for_submission(folder: Folder) → CalcInfo

Perform the python task to split the input trajectories.

classmethod validate_path_file(value: SinglefileData, namepsace: PortNamespace) → str | None

Perform validation checks on the input path xyz files.