Python gms_create Examples

Example #1

    def prepare(self):
        # read template & create input gamess file
        myjob = gms_create(self.config)

        myjob.modify(jobtype="dimer")

        myjob.wrt_input()

        return

Example #2

File: gms_overlap.py Project: xielm12/JADE

 def prepare(self):
     # read template & create input gamess file
     myjob = gms_create(self.config)            
     
     myjob.modify(jobtype = "dimer")
     
     myjob.wrt_input()     
        
     return

Example #3

    def prepare(self):
        """
        generate gaussian input file
        based on template (user) or parameter (auto)
        """
        # read template & create input gaussian file
        myjob = gms_create(self.config)

        myjob.modify(jobtype="td")

        myjob.wrt_input()

        return

Example #4

File: gms_nonzero.py Project: xielm12/JADE

 def prepare(self):
     """
     prepare gaussian input data
     based on template (user) or parameter (auto)
     """
     # read template & create input gaussian file   
     myjob = gms_create(self.config)            
     
     myjob.modify(jobtype = "td")
     
     myjob.wrt_input()
     
     return