dragonfruit.vasp.vasp_utils module

dragonfruit.vasp.vasp_utils.clean_large_vasp_files(curpath, remove=('WAVECAR', 'CHGCAR', 'CHG', 'PROCAR'))

dragonfruit.vasp.vasp_utils.is_converged(atoms_history, settings) → bool

Check that the current results are converged as defined in according to the settings

dragonfruit.vasp.vasp_utils.is_relaxation(settings) → bool

dragonfruit.vasp.vasp_utils.is_stress_converged(atoms: ase.atoms.Atoms, ediffg: float, isif: int, tol: float = 0.01) → bool

Read if stress tensor would be considered converged - this is a little more tricky, as VASP won’t explicitly tell us how they do it - requires a bit of re-calculations based on the vasp source code. A tolerance is used to accept a bit of numerical noise, due to conversions.