write_cp2k_input_set

atomate2.cp2k.files.write_cp2k_input_set(structure, input_set_generator, directory='.', from_prev=False, apply_input_updates=True, optional_files=None, **kwargs)[source]

Write CP2K input set.

Parameters:

  • structure (.Structure) – A structure.

  • input_set_generator (.Cp2kInputGenerator) – A CP2K 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_input_updates (bool) – Whether to apply incar updates given in the ~/.atomate2.yaml settings file.

  • clean_prev (bool) – Remove previous inputs before writing new inputs.

  • **kwargs – Keyword arguments to pass to Cp2kInputSet.write_input.

  • optional_files (dict | None)

Return type:

None