TransmuterMaker¶
- class atomate2.cp2k.jobs.core.TransmuterMaker(name='transmuter', input_set_generator=<factory>, write_input_set_kwargs=<factory>, copy_cp2k_kwargs=<factory>, run_cp2k_kwargs=<factory>, task_document_kwargs=<factory>, stop_children_kwargs=<factory>, write_additional_data=<factory>, transformations=<factory>, transformation_params=None, store_output_data=True)[source]¶
Bases:
BaseCp2kMakerA maker to apply transformations to a structure before writing the input sets.
Note that if a transformation yields many structures, only the last structure in the list is used.
- Parameters:
name (str) – The job name.
transformations (tuple of str) – The transformations to apply. Given as a list of names of transformation classes as defined in the modules in pymatgen.transformations. For example,
['DeformStructureTransformation', 'SupercellTransformation'].transformation_params (tuple of dict or None) – The parameters used to instantiate each transformation class. Given as a list of dicts.
input_set_generator (StaticSetGenerator) – A generator used to make the input set.
write_input_set_kwargs (dict) – Keyword arguments that will get passed to
write_cp2k_input_set.copy_cp2k_kwargs (dict) – Keyword arguments that will get passed to
copy_cp2k_outputs.run_cp2k_kwargs (dict) – Keyword arguments that will get passed to
run_cp2k.task_document_kwargs (dict) – Keyword arguments that will get passed to
TaskDocument.from_directory.stop_children_kwargs (dict) – Keyword arguments that will get passed to
should_stop_children.write_additional_data (dict) – 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)