pygauss.cclib_patch.parser.data module

Classes and tools for storing and handling parsed data

class pygauss.cclib_patch.parser.data.ccData(attributes={})

Bases: object

Initialize the cclibData object.

Normally called in the parse() method of a Logfile subclass.

Inputs:

attributes - optional dictionary of attributes to load as data

arrayify()

Converts appropriate attributes to arrays or lists/dicts of arrays.

getattributes(tolists=False)

Returns a dictionary of existing data attributes.

Inputs:

tolists - flag to convert attributes to lists where applicable

listify()

Converts all attributes that are arrays or lists/dicts of arrays to lists.

setattributes(attributes)

Sets data attributes given in a dictionary.

Inputs:

attributes - dictionary of attributes to set

Outputs:

invalid - list of attributes names that were not set, which

means they are not specified in self._attrlist

typecheck()

Check the types of all attributes.

If an attribute does not match the expected type, then attempt to convert; if that fails, only then raise a TypeError.

class pygauss.cclib_patch.parser.data.ccData_optdone_bool(*args, **kwargs)

Bases: pygauss.cclib_patch.parser.data.ccData

This is the version of ccData where optdone is a Boolean.

setattributes(*args, **kwargs)