Hello, I created an extension for Avogadro 1.2 which you can find here https://github.com/davethecipo/avogadro/commit/4d66df43e3e77c67dbe7354162e79118ffeaf51c. It exports the indices of currently selected atoms (for example I found it very useful for assigning different basis functions to different atom groups in Gaussian calculations).
It works, but it has duplicated code for creating a window used to save the text file. It may also have other problems since I'm not a professional software developer. I now would like to write another extension which exports the current selection to a .xyz file. I can obviously just keep the ugly code in my fork, but if some developers or users think this could be useful to them too, I'd like to contribute to mainline. I'd like to ask the following: 1. Is avogadro 1.x still developed? 2. Would someone consider reviewing the code? As a last thing, I am now running Gaussian optimizations on molecules in a doublet configuration. By reading the mailing list archives and github pull requests, it seems that reading beta orbitals from fchk files is not a top priority. I understand this choice but I'd still like to ask if there's any news on this. Thanks for your time. Kind regards, Davide Olianas ------------------------------------------------------------------------------ Developer Access Program for Intel Xeon Phi Processors Access to Intel Xeon Phi processor-based developer platforms. With one year of Intel Parallel Studio XE. Training and support from Colfax. Order your platform today.http://sdm.link/intel _______________________________________________ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
