SocketIOStaticMaker

class atomate2.aims.jobs.core.SocketIOStaticMaker(name='SCF Calculations Socket', input_set_generator=<factory>, write_input_set_kwargs=<factory>, copy_aims_kwargs=<factory>, run_aims_kwargs=<factory>, task_document_kwargs=<factory>, stop_children_kwargs=<factory>, write_additional_data=<factory>, store_output_data=True, calc_type='multi_scf', host='localhost', port=12345)[source]

Bases: BaseAimsMaker

Maker for the SocketIO calculator in FHI-aims.

Parameters:

  • calc_type (str) – The type key for the calculation

  • name (str) – The job name

  • host (str) – The name of the host to maintain the socket server on

  • port (int) – The port number the socket server will listen on

  • input_set_generator (.AimsInputGenerator) – The InputGenerator for the calculation

  • write_input_set_kwargs (dict[str, Any])

  • copy_aims_kwargs (dict[str, Any])

  • run_aims_kwargs (dict[str, Any])

  • task_document_kwargs (dict[str, Any])

  • stop_children_kwargs (dict[str, Any])

  • write_additional_data (dict[str, Any])

  • store_output_data (bool)

make(structure, prev_dir=None)[source]

Run multiple FHI-aims calculation with the socket.

Calculate the properties for multiple structures using the same parameters using socket communication to speed up the calculations.

Parameters:

  • structure (list[Molecule | Structure]) – The list of structure objects to run FHI-aims on

  • prev_dir (str or Path or None) – A previous FHI-aims calculation directory to copy output files from.

Return type:

The output response for the calculations