- [#10](#10) Feature -- crystalatte.main() now returns three variables nmers, crystal_lattice_energy, and the new output_data, which is a dictionary of the CLE results
- [#10](#10) main arguments have been renamed to be more general for non-psi4 energy calls. The following chages were made: psi4_memory to job_memory, psi4_bsse to bsse_type, and psi4_method to method