pyiron_atomistics.vasp.structure.atoms_from_string

pyiron_atomistics.vasp.structure.atoms_from_string#

pyiron_atomistics.vasp.structure.atoms_from_string(string, read_velocities=False, species_list=None)[source]#

Routine to convert a string list read from a input/output structure file and convert into Atoms instance

Parameters:

  • string (list) – A list of strings (lines) read from the POSCAR/CONTCAR/CHGCAR/LOCPOT file

  • read_velocities (bool) – True if the velocities from a CONTCAR file should be read (predictor corrector)

  • species_list (list/numpy.ndarray) – A list of species of the atoms

Returns:

The required structure object

Return type:

pyiron.atomistics.structure.atoms.Atoms