aiida_vasp.utils.workchains

Utils for the workchains.

Auxiliary routines that are not part of any of the workchain classes, but needed to make code more compact in the workchains.

Module Contents

Functions

prepare_process_inputs	Prepare the inputs dictionary for a calculation.
compare_structures	Compare two StructureData objects A, B and return a delta (A - B) of the relevant properties.
fetch_k_grid	Suggest a sensible k-point sampling based on a supplied spacing.
compose_exit_code	Compose an ExitCode instance based on a status and message.
site_magnetization_to_magmom	Convert site magnetization to MAGMOM used for restart NOTE: Only tested for colinear cases

API

aiida_vasp.utils.workchains.prepare_process_inputs(inputs: Any, namespaces: Optional[List[str]] = None, exclude_parameters: Optional[List[str]] = None) → aiida.common.extendeddicts.AttributeDict

Prepare the inputs dictionary for a calculation.

Any remaining bare dictionaries in the inputs dictionary will be wrapped in a Dict data node except for the ‘options’, ‘metadata’, ‘potential’ and any key specified in the parameters namespaces. They all should remain a standard dictionary. Another exception are dictionaries whose keys are not strings but for example tuples.

aiida_vasp.utils.workchains.compare_structures(structure_a: Any, structure_b: Any) → aiida.common.extendeddicts.AttributeDict

Compare two StructureData objects A, B and return a delta (A - B) of the relevant properties.

aiida_vasp.utils.workchains.fetch_k_grid(rec_cell: Any, k_spacing: Any) → List[int]

Suggest a sensible k-point sampling based on a supplied spacing.

Parameters:

• rec_cell – A two dimensional ndarray of floats defining the reciprocal lattice with each vector as row elements.

• k_spacing – The k-point spacing.

Return kgrid:

The k-point grid given the supplied rec_cell and kstep

This is usable for instance when performing plane wave cutoff convergence tests without a base k-point grid.

aiida_vasp.utils.workchains.compose_exit_code(status: int, message: str) → aiida.engine.processes.exit_code.ExitCode

Compose an ExitCode instance based on a status and message.

aiida_vasp.utils.workchains.site_magnetization_to_magmom(site_dict: Any) → List[Any]

Convert site magnetization to MAGMOM used for restart NOTE: Only tested for colinear cases