vibeqc.read_poscar

vibeqc.read_poscar(path, *, symmetrise=False, symprec=0.0001, to_primitive=False)

Parse a VASP 5 POSCAR/CONTCAR file into a Crystal.

Lattice vectors in the file are interpreted as Ångström (multiplied by the scale factor); the returned Crystal stores them in bohr. Atomic positions in a Cartesian block are converted to fractional coordinates via the inverse lattice.

Pass symmetrise=True to run the parsed 3D structure through vibeqc.symmetrise(); in that mode the return value is a vibeqc.SymmetriseResult containing a calculation-ready PeriodicSystem plus the space-group/displacement report.

Parameters:

• path (str | Path)

• symmetrise (bool)

• symprec (float)

• to_primitive (bool)

Return type:

Crystal | SymmetriseResult