Hi guys, Would good project be to re-wire Avogadro to use cclib instead of relying on the quantumio in Avogadro2? I'm very much in favor of adding visualization capabilities for QuantumEspresso and CP2K.
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 8, 2014, at 5:32 PM, [email protected] wrote: >> >> Personally, I'd like to see more interoperability between the >> open-source chemistry apps, including avogadro, openbabel and cclib > > Indeed, I think one big push is for Avogadro v2 to use cclib to read QM file > formats (e.g., MO coefficients, basis set, etc.) rather than implementing > them all in C++. > > As for Open Babel and cclib, I think some of that is simply a matter of not > repeating the wheel - i.e., leaving QM-specific data in cclib, but certainly > a lot more is important here. > > I think these are good ideas. I?ll go create a wiki page somewhere to start > storing some of them. > > -Geoff > > P.S. I don?t think it would be hard for Avogadro as a whole to get approved, > since we?ve had 3 students working on Avogadro-related code in previous > years. I do agree that an umbrella organization might be helpful. 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 ------------------------------------------------------------------------------ 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 [email protected] https://lists.sourceforge.net/lists/listinfo/avogadro-devel
