RandomizedStructure

class autoplex.data.rss.jobs.RandomizedStructure(name='Build_random_cells', struct_number=20, tag='Si', output_file_name='random_structs.extxyz', remove_tmp_files=True, buildcell_options=None, cell_seed_path=None, num_processes=32)

Bases: Maker

Maker to create random structures by ‘buildcell’.

Parameters:

• name (str) – Name of the flows produced by this maker.

• struct_number (int) – Expected number of generated randomized unit cells.

• tag ((str)) – name of the seed file for builcell.

• input_file_name (str) – input file of buildcell to set parameters

• output_file_name (str) – A file to store all generated structures.

• remove_tmp_files (bool) – Remove all temporary files raised by buildcell to save memory

• buildcell_options (dict) – Customized parameters for buildcell

• cell_seed_path (str) – Path to the custom buildcell control file, which ends with “.cell”. If this file exists, the buildcell_options argument will no longer take effect

• num_processes (int) – number of processes to use for parallel computation.

make()

Maker to create random structures by buildcell.