calculator module added
calculator module added

calculator converts the 'raw' QM output data into partition functions
into H,S,Cp into a ThermoData object

Most of this is already present in the statmech module and should there-
fore be replaced in the future.

nyee/RMG-Py,chatelak/RMG-Py,faribas/RMG-Py,enochd/RMG-Py,KEHANG/RMG-Py,comocheng/RMG-Py,pierrelb/RMG-Py,nickvandewiele/RMG-Py,nickvandewiele/RMG-Py,nyee/RMG-Py,enochd/RMG-Py,KEHANG/RMG-Py,comocheng/RMG-Py,chatelak/RMG-Py,faribas/RMG-Py,pierrelb/RMG-Py