__init__#

Poscar.__init__(filename: str = 'POSCAR', verbose: bool = False)[source]#

The file is not automatically loaded, you need to run self.parse()

Parameters:

  • filename (str,) – POSCAR-like file

  • verbose (bool,) – verbosity level, for debugging. Default: False

Variables:

  • self.verbose –

  • self.filename –

  • self.poscar (str str with the full POSCAR file) –

  • self.cpos (np.nadarray, Cartesian coordinates) –

  • self.dpos (np.ndarray, direct coordinates) –

  • self.lat (np.ndarray (3x3), the lattice) –

  • self.typeSp (list, aame of atomic species, ordered) –

  • self.numberSp (np.ndarray, number of atoms per specie) –

  • self.Ntotal (int, total number of atoms in system) –

  • self.elm (list, element of each atoms one-by-one.) –

  • self.selective (bool, Selective dynamics?) –

  • self.selectFlags (None or nd.array(str), flags of selective dynamics) –

  • self.flags (dict, list of flags. Not used here just for convenience) –

  • self.volume (float, the box product of the lattice) –