uf3.data.io.parse_with_subsampling

parse_with_subsampling(data_paths: List[str], data_coordinator: uf3.data.io.DataCoordinator, max_samples: int = 100, min_diff: float = 0.001, vasp_pressure: bool = False, lammps_log: Optional[str] = None, lammps_aliases: Optional[Dict[int, str]] = None, verbose: bool = True)[source]

TODO: refactor to break up into smaller, reusable functions

Parameters

  • data_paths (list) –

  • data_coordinator (DataCoordinator) –

  • max_samples (int) – maximum number of samples taken per provided path. Default: 100

  • min_diff (float) – minimum energy difference between consecutive samples in eV. Default: 1e-3

  • vasp_pressure (bool) – whether to search for pressure and apply an energy correction of Pressure * Volume term (H = E + PV).

  • lammps_log (str) – optional name of lammps log, if applicable.

  • lammps_aliases (dict) – map of LAMMPS type to species.

  • verbose (bool, int) – verbosity level.