Python runCode示例

示例#1

文件： espresso.py 项目： SamKChang/qctoolkit

 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)

示例#2

文件： espresso.py 项目： andersx/qctoolkit

 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)

示例#3

 def run(self, name=None, **kwargs):
     self.setting.update(kwargs)
     return univ.runCode(self, WaveletInput, name, **self.setting)

示例#4

文件： abinit.py 项目： SamKChang/qctoolkit

 def run(self, name=None, **kwargs):
   self.setting.update(kwargs)
   return univ.runCode(self, PlanewaveInput, name, **self.setting)

示例#5

文件： nwchem.py 项目： SamKChang/qctoolkit

 def run(self, name=None, **kwargs):
   self.setting.update(kwargs)
   return univ.runCode(self, GaussianBasisInput, name, **self.setting)

示例#6

文件： gaussian.py 项目： andersx/qctoolkit

 def run(self, name=None, **kwargs):
     self.setting.update(kwargs)
     return univ.runCode(self, GaussianBasisInput, name, **self.setting)