VaspInputSet

class atomate2.vasp.sets.base.VaspInputSet(incar, poscar, potcar, kpoints=None, optional_files=None)[source]

Bases: InputSet

A class to represent a set of VASP inputs.

Parameters:
  • incar (Incar) – An Incar object.

  • kpoints (Kpoints | None) – A Kpoints object.

  • poscar (Poscar) – A Poscar object.

  • potcar (Potcar | list[str]) – A list of Potcar objects.

  • optional_files (dict | None) – Other input files supplied as a dict of {filename: object}. The objects should follow standard pymatgen conventions in implementing an as_dict() and from_dict method.

write_input(directory, make_dir=True, overwrite=True, potcar_spec=False)[source]

Write VASP input files to a directory.

Parameters:
  • directory (str | Path) – Directory to write input files to.

  • make_dir (bool) – Whether to create the directory if it does not already exist.

  • overwrite (bool) – Whether to overwrite an input file if it already exists.

  • potcar_spec (bool) –

Return type:

None

static from_directory(directory, optional_files=None)[source]

Load a set of VASP inputs from a directory.

Note that only the standard INCAR, POSCAR, POTCAR and KPOINTS files are read unless optional_filenames is specified.

Parameters:
  • directory (str | Path) – Directory to read VASP inputs from.

  • optional_files (dict | None) – Optional files to read in as well as a dict of {filename: Object class}. Object class must have a static/class method from_file.

Return type:

VaspInputSet

property is_valid: bool

Whether the input set is valid.