ai2_kit.domain.data module

class ai2_kit.domain.data.DataFormat

Bases: object

ANYWARE_OUTPUT_DIR = 'anyware/output_dir'

CP2K_OUTPUT = 'cp2k/output'

CP2K_OUTPUT_DIR = 'cp2k/output_dir'

DEEPMD_MODEL = 'deepmd/model'

DEEPMD_NPY = 'deepmd/npy'

DEEPMD_OUTPUT_DIR = 'deepmd/output_dir'

EXTXYZ = 'extxyz'

LAMMPS_OUTPUT_DIR = 'lammps/output_dir'

LASP_LAMMPS_OUT_DIR = 'lasp+lammps/output_dir'

VASP_OUTPUT_DIR = 'vasp/output_dir'

VASP_POSCAR = 'vasp/poscar'

VASP_XML = 'vasp/xml'

ai2_kit.domain.data.artifacts_to_ase_atoms(artifacts: List[ArtifactDict], type_map: List[str]) → List[Tuple[ArtifactDict, Atoms]]

Read ase atoms list from artifacts Deprecated since it is not recommended to use ArtifactDict

ai2_kit.domain.data.artifacts_to_ase_atoms_v2(artifacts: List[Artifact]) → List[Tuple[Artifact, Atoms]]

ai2_kit.domain.data.ase_atoms_to_cp2k_input_data(atoms: Atoms) → Tuple[List[str], List[List[float]]]

ai2_kit.domain.data.convert_to_lammps_input_data(systems: List[ArtifactDict], base_dir: str, type_map: List[str])

ai2_kit.domain.data.get_data_format(artifact: dict) → str | None

Get (or guess) data type from artifact dict Note: The reason of using dict instead of Artifact is Artifact is not pickleable