NebFromEndpointsMaker

class atomate2.vasp.jobs.neb.NebFromEndpointsMaker(endpoint_relax_maker=None, images_maker=<factory>)[source]

Bases: Maker

Maker to create VASP NEB jobs from two endpoints.

Optionally relax the two endpoints and return a full NEB hop analysis. If a maker to relax the endpoints is not specified, this job interpolates the provided endpoints and performs an NEB on the interpolated images, returning an NebTaskDoc.

Parameters:

  • endpoint_relax_maker (BaseVaspMaker or None (default)) – Optional maker to initially relax the endpoints.

  • images_maker (NebFromImagesMaker) – Required maker to perform NEB on interpolated images.

make(endpoints, num_images, prev_dir=None, interpolation_method=NebInterpolation.LINEAR, **interpolation_kwargs)[source]

Make an NEB job from a set of endpoints.

Parameters:

  • endpoints (tuple[Structure,Structure] or list[Structure]) – A set of two endpoints to interpolate NEB images from.

  • num_images (int) – The number of images to include in the interpolation.

  • prev_dir (str or Path or None (default)) – A previous directory to copy outputs from.

  • interpolation_method (.NebInterpolation) – The method to use to interpolate between images.

  • **interpolation_kwargs – kwargs to pass to the interpolation function.

Return type:

Flow