v2.2.0

Support handling ghost atoms. Now follows ORCA infrastructure more closely.

What's Changed

• Merge ORCA branch in b225eb6
• Format by @marvinfriede in #36
• Overload important functions for compatibility by @marvinfriede in #37

Minor Breaking Changes

• Renaming of coordinates (xyz -> CC)) and atomic number (at -> ATNO) attributes in TMolecule class.
• Lower level functions now require the realIdx vector containing indices of real atoms (as opposed to ghost atoms). API-level functions have been overloaded and are still compatible (#37).

Full Changelog: v2.1.0...v2.2.0