shift#

poscar_modify.shift(amount: List[float] | np.ndarray, cartesian: bool = False)[source]#

Shift all the positions by amount, given in Cartesian or direct coordinates. The PBCs are always enforced (i.e. [0,1] in direct coords). If amount = [0,0,0] it just applies the perodic boundary conditions.

Parameters:

  • amount (List[float] | np.ndarray) – [X,Y,Z] the shift along each basis vector or along Cartesian axis.

  • cartesian (bool) – is the amount given in Cartesian (True) or direct (False) coords? Default False