vaspparser.vasp.structure.manip_contcar

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vaspparser.vasp.structure.manip_contcar#

vaspparser.vasp.structure.manip_contcar(filename: str, new_filename: str, add_pos: list | ndarray) → None[source]#

Manipulate a CONTCAR/POSCAR file by adding something to the positions

Parameters:

  • filename (str) – Filename/path of the input file

  • new_filename (str) – Filename/path of the output file

  • add_pos (list/numpy.ndarray) – Array of values to be added to the positions of the input

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