def run(self, name=None, **kwargs): kwargs['no_subfolder'] = False if not name: kwargs['new_name'] = self.molecule.name else: kwargs['new_name'] = name self.setting.update(kwargs) return univ.runCode(self, PlanewaveInput, name, **self.setting)
def run(self, name=None, **kwargs): self.setting.update(kwargs) return univ.runCode(self, WaveletInput, name, **self.setting)
def run(self, name=None, **kwargs): self.setting.update(kwargs) return univ.runCode(self, PlanewaveInput, name, **self.setting)
def run(self, name=None, **kwargs): self.setting.update(kwargs) return univ.runCode(self, GaussianBasisInput, name, **self.setting)