aiida_chemshell.calculations.solvant_removal module

Module for performing a solvant removal CalcJob.

class aiida_chemshell.calculations.solvant_removal.SolvantRemovalCalcJob(*args: Any, **kwargs: Any)

Bases: CalcJob

CalcJob to extract a solvant from a complex for NEB calculations.

classmethod define(spec: CalcJobProcessSpec) → None

Define the CalcJob spec for solvant removal.

classmethod generate_output_filename(input_filename) → str

Generate a filename based on the name of the initial structure file.

prepare_for_submission(folder: Folder) → CalcInfo

Prepare the CalcJob for submission.