ai2_kit.domain.dplr module

ai2_kit.domain.dplr.build_sel_type_assertion(sel_type, model_path: str, py_cmd='python')

ai2_kit.domain.dplr.dpdata_read_cp2k_dplr_data(cp2k_dir: str, cp2k_output: str, wannier_file: str, type_map: List[str], sel_type: List[int], wannier_cutoff: float = 1.0, wannier_spread_file: Optional[str] = None, model_charge_map: Optional[List[int]] = None)

Gnereate dpdata from cp2k output and wannier file for DPLR

Parameters:

• cp2k_dir – the directory of cp2k output and wannier file

• cp2k_output – the cp2k output file

• wannier_file – the wannier file

• type_map – the type map of atom type, for example, [O,H]

• sel_type – the selected type of atom, for example, [0] means atom type 0, aka O is selected

• wannier_cutoff – the cutoff to allocate wannier centers around atoms

• wannier_spread_file – the wannier spread file, if provided, the spread data will be added to dp_sys

• model_charge_map – the charge map of wannier in model, for example, [-8]

Return dp_sys:

dpdata.LabeledSystem In addition to the common energy data, atomic_dipole data is added.

ai2_kit.domain.dplr.dplr_v2_to_v3(data_path: str, sel_symbol: list)

ai2_kit.domain.dplr.dplr_v3_to_v2(data_path: str, sel_symbol: list)

ai2_kit.domain.dplr.dump_dplr_lammps_data(fp, atoms: Atoms, type_map: List[str], sel_type: List[int], sys_charge_map: List[float], model_charge_map: List[float])

dump atoms to LAMMPS data file for DPLR the naming convention of params follows DeepMD-kit’s

about dplr: https://docs.deepmodeling.com/projects/deepmd/en/master/model/dplr.html about fitting tensor: https://docs.deepmodeling.com/projects/deepmd/en/master/model/train-fitting-tensor.html

Parameters:

• fp – file pointer

• type_map – the type map of atom type, for example, [O,H]

• sel_type – the selected type of atom, for example, [0] means atom type 0, aka O is selected

• sys_charge_map – the charge map of atom in system, for example, [6, 1]

• model_charge_map – the charge map of atom in model, for example, [-8]

ai2_kit.domain.dplr.get_atomic_dipole(dp_sys, sel_ids, wannier_atoms, wannier_cutoff=1.0, wannier_spread_file=None, cns_ref=None)

ai2_kit.domain.dplr.get_ref_cns(dp_sys, type_map, sel_type, model_charge_map)

ai2_kit.domain.dplr.get_sel_ids(dp_sys, type_map, sel_type)

ai2_kit.domain.dplr.get_sel_type(model_path) → List[int]

ai2_kit.domain.dplr.get_unused_symbols(used_symbols: List[str], size: int)

Get unused symbols from ase

Parameters:

• used_symbols – symbols that are already used

• size – number of unused symbols to get

ai2_kit.domain.dplr.read_wannier_spread(fname: str)

Read wannier spread file generated by cp2k

Parameters:

fname (str) – wannier_spread.out file name

Returns:

wannier_spread – wannier spread data

Return type:

numpy array

ai2_kit.domain.dplr.set_dplr_ext_from_cp2k_output(dp_sys: LabeledSystem, wannier_file: str, type_map: List[str], sel_type: List[int], wannier_cutoff: float = 1.0, wannier_spread_file: Optional[str] = None, model_charge_map: Optional[List[int]] = None)