> It sounds like you think of these things as exclusive, and I don't see > why they should be.
The current state of the code is https://github.com/OpenChemistry/avogadrolibs/tree/master/avogadro/quantumio That is, these things are *separate* from “regular” IO. Reading files and finding quantum data are currently in different parts of the code. Now, one may question whether “regular” and quantum IO *should* be separate. But I’m not talking about throwing away existing code - I believe Albert was saying that rather than adding X new implementations to avogadrolibs/avogadro/quantumio, it would be helpful to have an interface to cclib for parsing quantum data. > is demonstrably much more efficient than going through Open Babel for > "regular" input for example. We can certainly tweak defaults, so the I certainly wasn’t talking about changing the current pattern for regular IO, although I’d certainly suggest that the interface could merge “import” and “open” commands. In the case of CML or other formats that Avogadro directly handles, preference can go to the internal implementation, and other formats could be handled through Open Babel. I’d be happy to make that change. I thought the discussion was about Summer of Code projects, and certainly improving quantum IO would be great. (Adding features to read and visualize other “cube” formats would be nice too.) -Geoff ------------------------------------------------------------------------------ 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
