How would you feel about the idea of rewriting the built-in parsers in avogadrolibs/avogadro/quantumio in Python to use the input/output script mechanism?
I can imagine people might be more likely to contribute improvements that way. Certainly it would make it easier for me to improve the ORCA parser, which is something I’m very keen to do.
Of course, such a rewrite could happen gradually, with individual C++ parsers only being deprecated if/when they are beaten in capabilities.
Or do you think the parsing would be too slow with Python?
On one hand, long-term I am still worried about Python performance. On the other hand, consider cases where that may be slow. Say I want to visualize the density, MOs, or some other surface of a large system (biomolecule, adsorbate reaction, …) with thousands of basis functions as the system evolves. From the cclib perspective, the time to render those surfaces should (hopefully) dwarf the parsing time.