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How to implement new parsing functions

1. If it doesn't exist yet, create qcname.py where qcname is the label for the quantum chemistry software.

2. Create a class for every method derived from the CCParser class QCMethod, for instance:

   class SCF(QCMethod):
       def __init__(self):
           super().__init__()
           self.hooks = {}
   

3. Implement a new parsing function. All parsing functions must have two arguments:

   • l_index - the line index
   • data - the file content (file.readlines())

   Such a function could look like this:

    def scf_energy(self, l_index, data):
        self.add_variable(self.func_name(), VarNames.scf_energy)
        return float(data[l_index].split()[-1])
   

   The first line after the def statement is necessary to register the function's name to the list of parsable functions.

4. Create a hook for the new function. The hook identifies the same line as the desired quantity or a line close to it. The entry into the hooks dictionary is created as follows: Use the function's name as the key and the identifying string as the value, for instance:

   self.hooks = {"scf_energy": "SCF Energy in (a.u.): "}
   

5. In QCBase.py, add your function to the class VarNames.