ConfigurationCoordinateMaker

class atomate2.common.flows.defect.ConfigurationCoordinateMaker(relax_maker, static_maker, name='config coordinate', distortions=(-1, -0.15, -0.1, -0.05, 0, 0.05, 0.1, 0.15, 1))[source]

Bases: Maker

Maker to generate a configuration coordinate diagram.

Parameters:

  • name (str) – The name of the flow created by this maker.

  • relax_maker (Maker) – A maker to perform a atomic-position-only relaxation on the defect charge states.

  • static_maker (Maker) – A maker to perform the single-shot static calculation of the distorted structures.

  • distortions (tuple[float, ...]) – The distortions, as a fraction of ΔQ, to use in the calculation of the configuration coordinate diagram.

make(structure, charge_state1, charge_state2)[source]

Make a job for the calculation of the configuration coordinate diagram.

Parameters:

  • structure (Structure) – A structure.

  • charge_state1 (int) – The reference charge state of the defect.

  • charge_state2 (int) – The excited charge state of the defect

Returns:

The full workflow for the calculation of the configuration coordinate diagram.

Return type:

Flow

make_from_relaxed_structures(structure1, structure2)[source]

Make a job for the calculation of the configuration coordinate diagram.

Parameters:

  • structure1 (Structure) – The relaxed structure for charge state 1.

  • structure2 (Structure) – The relaxed structure for charge state 2.

Returns:

The full workflow for the calculation of the configuration coordinate diagram.

Return type:

Flow

get_deformation_and_ccd_jobs(struct1, struct2, dir1=None, dir2=None, add_info1=None, add_info2=None)[source]

Get the deformation and CCD jobs for the given structures.

Parameters:

  • struct1 (Structure) – The first structure.

  • struct2 (Structure) – The second structure.

  • dir1 (str) – The directory of the first structure.

  • dir2 (str) – The directory of the second structure.

  • add_info1 (dict) – Additional information to write

  • add_info2 (dict) – Additional information to write

Returns:

  • deformations1 (Job) – The deformation job for the first structure.

  • deformations2 (Job) – The deformation job for the second structure.

  • ccd_job (Job) – The Job to construct the CCD document.

Return type:

tuple[Job, Job, Job]