md.parsers.OrcaParser

class md.parsers.OrcaParser(dbpath: str, target_properties: List, filter: Dict[str, float] | None = None, mask_charges: bool = False, property_units: Dict[str, str | float] = {}, distance_unit: str | float = 1.0)[source]

Main parsers utility for ORCA output files. Runs over a list of output files, extracts the data and stores it into a formatted ASE database in SchNetPack format (schnetpack.data.AtomsData). This class makes use of the OrcaMainFileParser and OrcaHessianFileParser defined below.

Parameters:

dbpath (str) – Path to the target database.
target_properties (list) – List of properties to extract from ORCA files.
filter (dict, optional) – Dictionary giving the name of a property and a threshold value. Entries in in the output files with values exceeding the threshold in magnitude are discarded. This can be used to e.g. screen for numerical noise in implicit solvent computations, etc.
mask_charges (bool, optional) – If the ORCA calculation used external charges, these are removed from the positions and atom types read by the parser.