diff --git a/pysisyphus/calculators/CFOUR.py b/pysisyphus/calculators/CFOUR.py index 01b85ee44..cf1d7f09e 100644 --- a/pysisyphus/calculators/CFOUR.py +++ b/pysisyphus/calculators/CFOUR.py @@ -245,6 +245,21 @@ def run_calculation(self, atoms, coords, calc_type, **prepare_kwargs): inp = self.prepare_input(atoms, coords, calc_type, **prepare_kwargs) results = self.run(inp, calc=calc_type) return results + + def get_chkfiles(self): + return { + "initden": self.initden, + } + + + def set_chkfiles(self, chkfiles): + try: + initden = chkfiles["initden"] + self.initden = initden + self.log(f"Set chkfile '{initden}' as initden.") + except KeyError: + self.log("Found no initden information in chkfiles!") + def __str__(self): return f"CFOUR({self.name})"