Chemical Systems Reader: Interface

class mlip.data.chemical_systems_readers.chemical_systems_reader.ChemicalSystemsReader(filepaths: str | PathLike | list[str | PathLike], data_download_fun: Callable[[str | PathLike, str | PathLike], None] | None = None, num_to_load: int | None = None, property_name_mapping: dict[str, str] | None = None)

Abstract base class for reading data from disk into the internal format of lists of ChemicalSystem objects, one list for training data, one for validation, and one for test data.

__init__(filepaths: str | PathLike | list[str | PathLike], data_download_fun: Callable[[str | PathLike, str | PathLike], None] | None = None, num_to_load: int | None = None, property_name_mapping: dict[str, str] | None = None)

Constructor.

Parameters:

  • filepaths – Path or paths to file from which ChemicalSystem objects will be read.

  • data_download_fun – Optional function to download the data from filepath (source) to a local target path.

  • num_to_load – Optional limit on the number of systems to load per file. If None, all systems are loaded.

  • property_name_mapping – Optional mapping from canonical names ("forces", "energy", "stress") to the keys used in the data files. By default, it will be mapped to the same names. Any entries provided will override the corresponding defaults.

abstractmethod load() → list[ChemicalSystem]

Loads chemical systems from all filepaths.

Returns:

A list of ChemicalSystem objects.