Python FileIOCalculator.get_stress示例

示例#1

文件： aims.py 项目： PHOTOX/fuase

 def get_stress(self, atoms):
     if ('compute_numerical_stress' not in self.parameters and
         'compute_analytical_stress' not in self.parameters):
         raise NotImplementedError
     return FileIOCalculator.get_stress(self, atoms)

示例#2

 def get_stress(self, atoms):
     if ('compute_numerical_stress' not in self.parameters
             and 'compute_analytical_stress' not in self.parameters):
         raise PropertyNotImplementedError
     return FileIOCalculator.get_stress(self, atoms)

示例#3

 def get_stress(self, atoms):
     if self.calculate_forces and self.pbc:
         return FileIOCalculator.get_stress(self, atoms)
     else:
         raise PropertyNotImplementedError