write_vasp_input_set#

atomate2.vasp.files.write_vasp_input_set(structure, input_set_generator, directory='.', from_prev=False, apply_incar_updates=True, potcar_spec=False, clean_prev=True, **kwargs)[source]#

Write VASP input set.

Parameters:

  • structure (.Structure) – A structure.

  • input_set_generator (.VaspInputGenerator) – A VASP input set generator.

  • directory (str or Path) – The directory to write the input files to.

  • from_prev (bool) – Whether to initialize the input set from a previous calculation.

  • apply_incar_updates (bool) – Whether to apply incar updates given in the ~/.atomate2.yaml settings file.

  • potcar_spec (bool) – Whether to use the POTCAR.spec file instead of the POTCAR file.

  • clean_prev (bool) – Remove previous KPOINTS, INCAR, POSCAR, and POTCAR before writing new inputs.

  • **kwargs – Keyword arguments that will be passed to VaspInputSet.write_input.