__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
- self.verbose#
- self.filename#
- self.poscar#
- Type:
str str with the full POSCAR file
- self.cpos#
- Type:
np.nadarray, Cartesian coordinates
- self.dpos#
- Type:
np.ndarray, direct coordinates
- self.lat#
- Type:
np.ndarray (3x3), the lattice
- self.typeSp#
- Type:
list, aame of atomic species, ordered
- self.numberSp#
- Type:
np.ndarray, number of atoms per specie
- self.Ntotal#
- Type:
int, total number of atoms in system
- self.elm#
- Type:
list, element of each atoms one-by-one.
- self.selective#
- Type:
bool, Selective dynamics?
- self.selectFlags#
- Type:
None or nd.array(str), flags of selective dynamics
- self.flags#
- Type:
dict, list of flags. Not used here just for convenience
- self.volume#
- Type:
float, the box product of the lattice