CustomRandomizedStructure

CustomRandomizedStructure#

class autoplex.data.rss.jobs.CustomRandomizedStructure(custom_builder_cmd, custom_builder_args=None, pass_index_to_builder=False, name='build_random_cells', struct_number=20, tag='Si', output_file_name='random_structs.extxyz', remove_tmp_files=True, num_processes=32)[source]#

Bases: Maker

Maker to create random structures using a user-specified 3rd party tool.

Parameters:

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

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

  • tag (str) – Tag of systems. This is not passed onto the custom builder subprocess call, but is still used for naming of temporary files.

  • custom_builder_cmd (str) – Command to be called when using ‘custom’ option for builder. Must be either an absolute path to executable, or accessible via $PATH.

  • custom_builder_args (str | dict[str, str] | None) – Arguments to be passed to the custom builder command. Default is None.

  • pass_index_to_builder (bool) – Whether the process index should be included in the final argument string for the custom builder command (the index will always be appended as the last argument). Default is False.

  • output_file_name (str) – Name of the file to store all generated structures.

  • remove_tmp_files (bool) – Remove all temporary files raised by the builder to save memory.

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

make()[source]#

Maker to create random structures by a specified 3rd party tool.