Hi Karol, It looks Avogadro2 will be using Chemical JSON whenever possible to transfer data. Do you think this would be possible with cclib?
http://wiki.openchemistry.org/Chemical_JSON Albert ------------------------------------------------------ Albert DeFusco, Ph.D. Research Assistant Professor Technical Director, Center for Simulation and Modeling University of Pittsburgh Pittsburgh, PA 15260 412-648-3094 http://www.pitt.edu/~defusco http://www.sam.pitt.edu On Dec 17, 2014, at 11:22 PM, Karol Langner <karol.lang...@gmail.com> wrote: > One of the things I want to do soon is give cclib the ability to output CML. > That would be an easy way to communicate between programs in a standard > format. > > Karol > > On Fri, Dec 12, 2014 at 12:33 PM, Geoffrey Hutchison > <geoff.hutchi...@gmail.com> wrote: > > 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 > ------------------------------------------------------------------------------ > 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 ------------------------------------------------------------------------------ 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
