gaussianclasses =============== .. automodule:: pyssian.gaussianclasses To do: * Create a Class to represent the basis and core electronic pontentials GaussianInFile -------------- * Accepts a context manager usage similar to 'with open(file) as F:...' * Does not parse ONIOM calculation inputs * Does not parse MM calculation inputs * Not tested for z-matrix inputs .. autoclass:: pyssian.GaussianInFile :members: GaussianOutFile --------------- * Accepts a context manager usage similar to 'with open(file) as F:...' * Will only parse a Gaussian Output File that has the "#p". .. autoclass:: pyssian.GaussianOutFile :members: print_file_structure, get_links, update, read, clean InternalJob ----------- .. autoclass:: pyssian.InternalJob :members: