asimtools.asimmodules.vasp package

asimtools.asimmodules.vasp.vasp module

Runs VASP based on input files and optionally MP settings. Heavily uses pymatgen for IO and MP settings. VASP must be installed

Author: mkphuthi@github.com

asimtools.asimmodules.vasp.vasp.execute_vasp_run_command(command: str) → None[source]
asimtools.asimmodules.vasp.vasp.vasp(image: Dict | None, user_incar_settings: Dict | None = None, user_kpoints_settings: Dict | None = None, user_potcar_functional: str = 'PBE_64', potcar: Dict | None = None, vaspinput_kwargs: Dict | None = None, command: str = 'srun vasp_std', mpset: str | None = None, prev_calc: PathLike | None = None, write_image_output: bool = True, run_vasp: bool = True) → Dict[source]

Run VASP with given input files and specified image

Parameters:

  • image (Dict) – Initial image for VASP calculation. Image specification, see asimtools.utils.get_atoms()

  • user_incar_settings (Dict, optional) – Dictionary of INCAR settings to override defaults or MP settings, defaults to None

  • user_kpoints_settings (Dict, optional) – Dictionary of KPOINTS settings to override defaults or MP settings, defaults to None

  • user_potcar_functional (str, optional) – Potcar functional to use in case of MP settings, defaults to ‘PBE_64’

  • potcar (Dict, optional) – Dictionary specifying Potcar settings, see pymatgen.io.vasp.inputs.Potcar, defaults to None

  • prev_calc (os.PathLike, optional) – Path to previous VASP calculation to use as starting point for MP settings, defaults to None

  • vaspinput_kwargs (Dict) – Dictionary of pymatgen’s VaspInput arguments. See pymatgen.io.vasp.inputs.VaspInput

  • command (str, optional) – Command with which to run VASP, defaults to ‘vasp_std’

  • mpset (str, optional) – Materials Project VASP set to use see pymatgen.io.vasp.sets, defaults to None

  • write_image_output (bool, optional) – Whether to write output image in standard asimtools format to file, defaults to False

  • run_vasp (bool, optional) – Whether to run VASP after writing input files, defaults to True

Module contents