caffeinator

Convert VASP inputs to PWSCF inputs.

Supported VASP inputs

KPOINTS* POSCAR

Not (yet) supported: INCAR KPOINTS: generalized regular grids or fully automatic (KSPACING) grids

CaffeinationError

Bases: Exception

Exception class for caffeination

CaffeinationWarning

Bases: Warning

Warning class for caffeination

CartesianWarning(message)

Bases: CaffeinationWarning

Warning class for tpiba conversion

Source code in pymatgen/io/espresso/caffeinator.py

def __init__(self, message):
    self.message = message