BaseVaspMaker

class atomate2.vasp.jobs.base.BaseVaspMaker(name='base vasp job', input_set_generator=<factory>, write_input_set_kwargs=<factory>, copy_vasp_kwargs=<factory>, run_vasp_kwargs=<factory>, task_document_kwargs=<factory>, stop_children_kwargs=<factory>, write_additional_data=<factory>)[source]

Bases: Maker

Base VASP job maker.

To modify settings relevant to custodian, use run_vasp_kwargs: ``` run_vasp_kwargs = {

“custodian_kwargs”: {

“max_errors_per_job”: 5, “gzipped_output”: True,

}

}

For other possible VASP run configurations, see atomate2.vasp.run.run_vasp. For example, you can change which executable is used by setting ` run_vasp_kwargs["vasp_cmd"] = "/path/to/some/vasp/executable" ` or override the default choice of custodian handlers using the “handlers” kwarg: ` run_vasp_kwargs["handlers"] = [PositiveEnergyHandler] `

NB: You cannot set the following four fields using custodian_kwargs: handlers, jobs, validators, max_errors, and scratch_dir.

param name:

The job name.

type name:

str

param input_set_generator:

A generator used to make the input set.

type input_set_generator:

.VaspInputGenerator

param write_input_set_kwargs:

Keyword arguments that will get passed to write_vasp_input_set.

type write_input_set_kwargs:

dict

param copy_vasp_kwargs:

Keyword arguments that will get passed to copy_vasp_outputs.

type copy_vasp_kwargs:

dict

param run_vasp_kwargs:

Keyword arguments that will get passed to run_vasp.

type run_vasp_kwargs:

dict

param task_document_kwargs:

Keyword arguments that will get passed to TaskDoc.from_directory.

type task_document_kwargs:

dict

param stop_children_kwargs:

Keyword arguments that will get passed to should_stop_children.

type stop_children_kwargs:

dict

param write_additional_data:

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"}.

type write_additional_data:

dict

make(structure, prev_dir=None)[source]

Run a VASP calculation.

Parameters:

  • structure (Structure) – A pymatgen structure object.

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

Returns:

Response – commands of the VASP run.

Return type:

A response object containing the output, detours and stop

Parameters: