BaseAimsMaker¶
- class atomate2.aims.jobs.base.BaseAimsMaker(name='base', 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)[source]¶
Bases:
MakerBase FHI-aims job maker.
- Parameters:
name (str) – The job name.
input_set_generator (.AimsInputGenerator) – A generator used to make the input set.
write_input_set_kwargs (dict[str, Any]) – Keyword arguments that will get passed to
write_aims_input_set.copy_aims_kwargs (dict[str, Any]) – Keyword arguments that will get passed to
copy_aims_outputs.run_aims_kwargs (dict[str, Any]) – Keyword arguments that will get passed to
run_aims.task_document_kwargs (dict[str, Any]) – Keyword arguments that will get passed to
TaskDoc.from_directory.stop_children_kwargs (dict[str, Any]) – Keyword arguments that will get passed to
should_stop_children.write_additional_data (dict[str, Any]) – Additional data to write to the current directory. Given as a dict of {filename: data}. Note that if using FireWorks, dictionary keys cannot contain the “.” character which is typically used to denote file extensions. To avoid this, use the “:” character, which will automatically be converted to “.”. E.g.
{"my_file:txt": "contents of the file"}.store_output_data (bool) – Whether the job output (TaskDoc) should be stored in the JobStore through the response.