DFTStaticMaker

DFTStaticMaker#

class autoplex.data.common.flows.DFTStaticMaker(name='DFT single-point calculations', isolated_atom=False, isolated_species=None, e0_spin=False, dimer=False, dimer_species=None, dimer_range=None, dimer_num=21, custom_set=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, optional) – Whether to perform calculations for isolated atoms. Default is False.

  • isolated_species (list[str], optional) – 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, optional) – Whether to include spin polarization in isolated atom and dimer calculations. Default is False.

  • dimer (bool, optional) – Whether to perform calculations for dimers. Default is False.

  • dimer_species (list[str], optional) – 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], optional) – Range of distances for dimer calculations. Default is [0.8, 4.8].

  • dimer_num (int, optional) – Number of different distances to consider for dimer calculations. Default is 22.

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

Returns:

A Response object containing the VASP jobs and the directories where the calculations were set up.

Return type:

Response

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

Maker to set up and run VASP static calculations.

Parameters:

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

  • config_types (list[str], optional) – List of configuration types corresponding to the structures. If provided, should have the same length as the ‘structures’ list. If None, defaults to ‘bulk’. Default is None.