DFTStaticLabelling

DFTStaticLabelling#

class autoplex.data.common.flows.DFTStaticLabelling(name='do_dft_labelling', isolated_atom=False, isolated_species=None, e0_spin=False, isolatedatom_box=<factory>, dimer=False, dimer_box=<factory>, dimer_species=None, dimer_range=None, dimer_num=21, custom_incar=None, custom_potcar=None, static_energy_maker=<factory>, static_energy_maker_isolated_atoms=None)[source]#

Bases: Maker

Maker to set up and run VASP static calculations for input structures, including bulk, isolated atoms, and dimers.

It supports custom VASP input parameters and error handlers.

Parameters:

  • name (str) – Name of the flow.

  • isolated_atom (bool) – If true, perform single-point calculations for isolated atoms. Default is False.

  • isolated_species (list[str] | None) – List of species for which to perform isolated atom calculations. If None, species will be automatically derived from the ‘structures’ list. Default is None.

  • e0_spin (bool) – If true, include spin polarization in isolated atom and dimer calculations. Default is False.

  • isolatedatom_box (list[float]) – List of the lattice constants for a isolated_atom configuration.

  • dimer (bool) – If true, perform single-point calculations for dimers. Default is False.

  • dimer_box (list[float]) – The lattice constants of a dimer box.

  • dimer_species (list[str] | None) – List of species for which to perform dimer calculations. If None, species will be derived from the ‘structures’ list. Default is None.

  • dimer_range (list[float] | None) – Range of distances for dimer calculations.

  • dimer_num (int) – Number of different distances to consider for dimer calculations.

  • custom_incar (dict | None) – Dictionary of custom VASP input parameters. If provided, will update the default parameters. Default is None.

  • custom_potcar (dict | None) – Dictionary of POTCAR settings to update. Keys are element symbols, values are the desired POTCAR labels. Default is None.

  • static_energy_maker (BaseVaspMaker | ForceFieldStaticMaker) – Maker for static energy jobs: either BaseVaspMaker (VASP-based) or ForceFieldStaticMaker (force field-based). Defaults to StaticMaker (VASP-based).

  • static_energy_maker_isolated_atoms (BaseVaspMaker | ForceFieldStaticMaker | None) – Maker for static energy jobs of isolated atoms: either BaseVaspMaker (VASP-based) or ForceFieldStaticMaker (force field-based) or None. If set to None, the parameters from static_energy_maker will be used as the default for isolated atoms. In this case, if static_energy_maker is a StaticMaker, all major settings will be inherited, except that kspacing will be automatically set to 100 to enforce a Gamma-point-only calculation. This is typically suitable for single-atom systems. Default is None. If a non-StaticMaker maker is used here, its output must include a dir_name field to ensure compatibility with downstream workflows.

Returns:

A dictionary containing: - ‘dirs_of_vasp’: List of directories containing VASP data. - ‘config_type’: List of configuration types corresponding to each directory.

Return type:

dict

make(structures, config_type=None)[source]#

Maker to set up and run VASP static calculations.

Parameters:

  • structures (list[Structure] | list[list[Structure]]) – List of structures for which to run the VASP static calculations. If None, no bulk calculations will be performed. Default is None.

  • config_type (str) – Configuration types corresponding to the structures. If None, defaults to ‘bulk’. Default is None.