> 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).
Indeed. Great idea. > 1. Is avogadro 1.x still developed? Yes, we will likely have a 1.3 release - timeline not yet clear. > 2. Would someone consider reviewing the code? Sure. Create a pull request on GitHub: https://help.github.com/articles/creating-a-pull-request-from-a-fork/ > 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. No, I'm pushing to make sure this is fixed for 2.0, but so far, no one has stepped forward to handle the work for 1.x. BTW, as part of the 2.0 effort, I'm adding support for Python scripts ("workflows") that will get the active selection. In principal, you could also improve the Gaussian input generator to read out the selection. If you're interested, I can share some branches with you. -Geoff ------------------------------------------------------------------------------ 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
