atomistics.calculators.vasp.write_input

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atomistics.calculators.vasp.write_input#

atomistics.calculators.vasp.write_input(working_directory: str, atoms: Atoms, **kwargs) → None[source]#

Write VASP input files (INCAR, KPOINTS, POSCAR, POTCAR) to a directory.

Parameters:

  • working_directory (str) – Directory in which to write the input files (created if absent).

  • atoms (Atoms) – The ASE structure to use as the POSCAR.

  • **kwargs – Additional VASP settings forwarded to GenerateVaspInput.set.

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