poscarDiff#
- pyprocar.pyposcar.poscarDiff(poscar1: Poscar | str, poscar2: Poscar | str, tolerance: float = 0.01) dict [source]#
It compares two different Poscar objects. Small numerical errors up to tolerance are ignored.
Return: a dictionary with the differences found. If the files are the same, it returns an empty dictionary (i.e. a False value)
The comparison does: -comparison between elements -comparison between lattices (distances and angles) -comparison of the relative distances between atoms
- Parameters:
- Returns:
the differences are stored with keys ‘Elements’, ‘lattices’, ‘distances’. If no differences are found an empty dict is returned
- Return type:
dict