atomate.vasp.workflows.presets package

Submodules

atomate.vasp.workflows.presets.core module

atomate.vasp.workflows.presets.core.wf_bandstructure(structure, c=None)
atomate.vasp.workflows.presets.core.wf_bandstructure_hse(structure, c=None)
atomate.vasp.workflows.presets.core.wf_bandstructure_plus_boltztrap(structure, c=None)
atomate.vasp.workflows.presets.core.wf_bandstructure_plus_hse(structure, gap_only=True, c=None)
atomate.vasp.workflows.presets.core.wf_bulk_modulus(structure, c=None)

Bulk modulus workflow from the given structure and config dict.

Args:
structure (Structure): input structure c (dict): workflow config dict
Returns:
Workflow
atomate.vasp.workflows.presets.core.wf_dielectric_constant(structure, c=None)
atomate.vasp.workflows.presets.core.wf_dielectric_constant_no_opt(structure, c=None)
atomate.vasp.workflows.presets.core.wf_elastic_constant(structure, c=None, order=2, sym_reduce=False)
atomate.vasp.workflows.presets.core.wf_elastic_constant_minimal(structure, c=None, order=2, sym_reduce=True)
atomate.vasp.workflows.presets.core.wf_gibbs_free_energy(structure, c=None)

Gibbs free energy workflow from the given structure and config dict.

Args:
structure (Structure): input structure c (dict): workflow config dict
Returns:
Workflow
atomate.vasp.workflows.presets.core.wf_nudged_elastic_band(structures, parent, c=None)

Nudged elastic band (NEB) workflow from the given structures and config dict.

‘is_optimized’ default False ‘neb_round’ default 1

Notes:

Length of Structure list and “is_optimized” are used to determine the workflow: 1 structure # The parent structure & two endpoint indexes provided; need relaxation.

# The parent structure & two endpoint indexes provided; no need to relax.
2 structures # Two endpoints provided; need to relax two endpoints.
# Two relaxed endpoints provided; no need to relax two endpoints.

>=3 structures # All images including two endpoints are provided.

Args:
structures ([Structure]):
  1. The parent structure
  2. Two endpoint structures
  3. An initial NEB path that comprises both images and endpoints

parent (Structure): parent structure used to get two endpoints. c (dict): workflow config dict, basic format:

{“fireworks”: [], “common_params”: {}, “additional_ep_params”: {},
“additional_neb_params”: {}}. When the length of structures is 1, “site_indices” key must be included in c. Note that “fireworks” is a list corresponding to the order of execution.
Returns:
Workflow
atomate.vasp.workflows.presets.core.wf_piezoelectric_constant(structure, c=None)
atomate.vasp.workflows.presets.core.wf_raman_spectra(structure, c=None)

Raman spectra workflow from the given structure and config dict

Args:
structure (Structure): input structure c (dict): workflow config dict
Returns:
Workflow
atomate.vasp.workflows.presets.core.wf_static(structure, c=None)
atomate.vasp.workflows.presets.core.wf_structure_optimization(structure, c=None)
atomate.vasp.workflows.presets.core.wf_thermal_expansion(structure, c=None)

Thermal expansion coefficient workflow from the given structure and config dict.

Args:
structure (Structure): input structure c (dict): workflow config dict
Returns:
Workflow

atomate.vasp.workflows.presets.scan module

atomate.vasp.workflows.presets.scan.wf_scan_opt(structure, c=None)

Module contents