vaspparser.vasp.structure.read_atoms

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vaspparser.vasp.structure.read_atoms#

vaspparser.vasp.structure.read_atoms(filename: str = 'CONTCAR', return_velocities: bool = False, species_list: list | ndarray | None = None, species_from_potcar: bool = False) → Atoms | tuple[Atoms, list][source]#

Routine to read structural static from a POSCAR type file

Parameters:

  • filename (str) – Input filename

  • return_velocities (bool) – True if the predictor corrector velocities are read (only from MD output)

  • species_list (list/numpy.ndarray) – A list of the species (if not present in the POSCAR file or a POTCAR in the

  • directory) (same)

  • species_from_potcar (bool) – True if the species list should be read from the POTCAR file in the same directory

Returns:

The generated structure object

Return type:

pyiron.atomistics.structure.atoms.Atoms

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