aiida_mlip.helpers package

Submodules

aiida_mlip.helpers.converters module

Some helpers to convert between different formats.

aiida_mlip.helpers.converters.convert_numpy(dictionary: dict) → dict

Convert numpy ndarrays in dictionary into lists.

Parameters:

dictionarydict

A dictionary with numpy array values to be converted into lists.

Returns:

dict

Converted dictionary.

aiida_mlip.helpers.converters.convert_to_nodes(dictionary: dict, convert_all: bool = False) → dict

Convert each key of the config file to a aiida node.

Parameters:

dictionarydict

The dictionary obtained from the config file.

convert_allbool

Define if you want to convert all the parameters or only the main ones.

Returns:

dict

Returns the converted dictionary.

aiida_mlip.helpers.converters.xyz_to_aiida_traj(traj_file: str | Path) → tuple[StructureData, TrajectoryData]

Convert xyz trajectory file to TrajectoryData data type.

Parameters:

traj_fileUnion[str, Path]

The path to the XYZ file.

Returns:

Tuple[StructureData, TrajectoryData]

A tuple containing the last structure in the trajectory and a TrajectoryData object containing all structures from the trajectory.

aiida_mlip.helpers.help_load module

Helper functions for automatically loading models and strucutres as data nodes.

aiida_mlip.helpers.help_load.load_model(model: str | Path | None, architecture: str, cache_dir: str | Path | None = None) → ModelData

Load a model from a file path or URI.

If the string represents a file path, the model will be loaded from that path. If it’s a URI, the model will be downloaded from the specified location. If the input model is None it returns a default model corresponding to the default used in the Calcjobs.

Parameters:

modelOptional[Union[str, Path]]

Model file path or a URI for downloading the model or None to use the default.

architecturestr

The architecture of the model.

cache_dirOptional[Union[str, Path]]

Directory where to save the dowloaded model.

Returns:

ModelData

The loaded model.

aiida_mlip.helpers.help_load.load_structure(struct: str | Path | int | None = None) → StructureData

Load a StructureData instance from the given input.

The input can be either a path to a structure file, a node PK (int), or None. If the input is None, a default StructureData instance for NaCl with a rocksalt structure will be created.

Parameters:

structOptional[Union[str, Path, int]]

The input value representing either a path to a structure file, a node PK, or None.

Returns:

StructureData

The loaded or created StructureData instance.

Raises:

click.BadParameter

If the input is not a valid path to a structure file or a node PK.

Module contents

Helpers for running calculations.