aiida_chemshell.parsers.base module

Defines the calculation parsers for the ChemShell AiiDA plugin.

class aiida_chemshell.parsers.base.ChemShellParser(node: CalcJobNode)

Bases: Parser

AiiDA parser plugin for ChemShell calculations.

parse(**kwargs)

Parse the output of a ChemShell calculation.

parse_neb_info(file_path: Path) → None

Parse the NEB info file into an AiiDA ArrayData noe.

parse_optimisation_path(stdout: str) → None

Extract per step values from the optimisation job.

parse_vibrational_analysis(stdout: str) → None

Extract the vibrational analysis from ChemShell output log.

parse_xyz_forces(file_path: Path, output_link: str) → None

Parse an XYZ style forces trajectory into an AiiDA ArrayData node.

Each frame is stored as a separate ‘(natoms, 3)’ array labelled ‘Frame_{i}’ (zero-indexed). An underscore is used in place of a space as AiiDA array names may only contain digits, letters and underscores.

Parameters:

• file_path (Path) – Path to the XYZ style forces trajectory file to parse.

• output_link (str) – The output link label under which the resulting ArrayData node is attached to the calculation.

parse_xyz_path(file_path: Path, output_link: str) → None

Parse the NEB pathway into an AiiDA TrajectoryData node.