> I wrote a short python script using pyspglib and it seems to work. I propose > to move more code in the cyrstallography extension to spglib. I'm willing to > do the work (at least some of it), starting with the Fill Unit Cell action.
Great, thanks! > My question is, how to go about this, gerrit-wise? This is the first time I'm > dealing with gerrit. There seem to be changes to AvoSpg yet to be merged, > e.g. > in the QuantumEspressoInput branch. Should my branch depend on that one or > should I base it on master? I'd base on master. Your code is likely to fall into the Crystallography extension itself, where that code makes the AvoSpg code available outside (e.g., to the Quantum Espresso extension). > Also, I had to add an include path for Eigen to fix building, do I have to > make a separate branch for that single commit? I'm not sure why that (adding an Eigen include path) would be necessary. That should be covered by CMake. Why don't you comment on your problems with Eigen and we'll see if it can be fixed outside of a patch. > Is there an easy way to check if an unmerged branch fixes the same problem? I'll leave that to someone with more Gerrit-fu. Based on what's not merged in the Avogadro queue, I'd say "no." Thanks — this sounds great! (I think we've all assumed there would be bugs in handling space groups, so I'm glad to know of this one.) Best regards, -Geoff ------------------------------------------------------------------------------ Managing the Performance of Cloud-Based Applications Take advantage of what the Cloud has to offer - Avoid Common Pitfalls. Read the Whitepaper. http://pubads.g.doubleclick.net/gampad/clk?id=121051231&iu=/4140/ostg.clktrk _______________________________________________ Avogadro-devel mailing list Avogadro-devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-devel
