On Thu, Dec 11, 2014 at 11:36 PM, Geoffrey Hutchison <geoff.hutchi...@gmail.com> wrote: > I think Albert was talking about a "glue" layer for quantum io, not for > "regular" input. Regular input is probably best handled through Open Babel, > since that already handles bond perception, typing, etc. > > Right now, Avogadro v1 and v2 have separate code for reading basis set and > MO information from various formats. Instead, such information (which is > only performed when computing orbitals, etc) could be handled through a > python call and cclib parsing. > It sounds like you think of these things as exclusive, and I don't see why they should be. Maybe we just need to chat, and flesh out what is meant a little more. If what was done for Open Babel is considered a "glue" layer for "regular" input, then what I meant in my reply was that it sounded like a great idea and that we even have a template for such a layer.
We could certainly expand what can be brought in by such a layer, but I have some motivation to keep some of the other IO work present as it is demonstrably much more efficient than going through Open Babel for "regular" input for example. We can certainly tweak defaults, so the richest approach would be offered automatically. Marcus ------------------------------------------------------------------------------ Download BIRT iHub F-Type - The Free Enterprise-Grade BIRT Server from Actuate! Instantly Supercharge Your Business Reports and Dashboards with Interactivity, Sharing, Native Excel Exports, App Integration & more Get technology previously reserved for billion-dollar corporations, FREE http://pubads.g.doubleclick.net/gampad/clk?id=164703151&iu=/4140/ostg.clktrk _______________________________________________ Avogadro-devel mailing list Avogadro-devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-devel
