def is_complete(self): """Check if all images in a VASP NEB calculation are complete. """ dirname = self.keywords['name'] numim = int(self.keywords['program_keys']['mast_neb_settings']['images']) imct=1 while imct <= numim: num_str = str(imct).zfill(2) impath = os.path.join(dirname, num_str) singlechecker=VaspChecker(name=impath,program_keys=self.keywords['program_keys'],structure=self.keywords['structure']) if not singlechecker.is_complete(): return False imct = imct + 1 return True
def is_complete(self): """Check if all images in a VASP NEB calculation are complete. """ dirname = self.keywords['name'] numim = int( self.keywords['program_keys']['mast_neb_settings']['images']) imct = 1 while imct <= numim: num_str = str(imct).zfill(2) impath = os.path.join(dirname, num_str) singlechecker = VaspChecker( name=impath, program_keys=self.keywords['program_keys'], structure=self.keywords['structure']) if not singlechecker.is_complete(): return False imct = imct + 1 return True