ai2_kit.feat.spectrum.viber module#

class ai2_kit.feat.spectrum.viber.Cp2kLabelTaskBuilder[source]#

Bases: object

This a builder class to generate cp2k labeling task.

add_cp2k_input(file_path: str, tag: str)[source]#: Add cp2k input file for dipole or polarizability calculation

add_system(*file_path_or_glob: str, **kwargs)[source]#

Add system files to label

Parameters:

file_path_or_glob – system files or glob pattern
kwargs – kwargs for ase.io.read

done()[source]#: Mark the end of commands chain

make_scripts(prefix: str = 'cp2k-batch-{i:02d}.sub', concurrency: int = 5, template: str | None = None, ignore_error: bool = False, cp2k_cmd: str = 'cp2k.psmp')[source]#

Make batch script for cp2k labeling

Parameters:

prefix – prefix of batch script
concurrency – concurrency of tasks
template – template of batch script
ignore_error – ignore error
cmd – command to run cp2k

make_tasks(out_dir: str)[source]#: Make task dirs for cp2k labeling (prepare systems and cp2k input files) :param out_dir: output dir

ai2_kit.feat.spectrum.viber.dpdata_read_cp2k_viber_data(data_dir: str, lumped_dict: Dict[str, int], output_file: str = 'output', wannier: str = 'wannier.xyz', wannier_x: str = 'wannier_x.xyz', wannier_y: str = 'wannier_y.xyz', wannier_z: str = 'wannier_z.xyz', wacent_symbol='X', cutoff=1.2, eps=0.001, mode='both')[source]#

read the cp2k output file and wannier functions

Parameters:

data_dir – the directory of the data
lumped_dict – the dictionary of the element and the expected coordination number, e.g. {“O”: 4} (for water molecule)
output_file – the cp2k output file name
wannier – the wannier function file name
wannier_x – the wannier function file name of x direction electric field
wannier_y – the wannier function file name of y direction electric field
wannier_z – the wannier function file name of z direction electric field
wacent_symbol – the symbol of the wannier function centroid