> 2) One warning. Your code is licensed under the LGPLv3, which is incompatible > with the GPLv2 license of Open Babel. My suggestion is to use "LGPLv3 or > GPLv2", which will work fine.
Hmm, thats annoying, as I don't think I'm able to change the license of ASE. I'll try to figure out a solution. Thanks for reminding me! > As far as the gradient, we'd need to expose that -- it's not something which > anyone considered would be very useful. It could certainly go into SVN trunk > for the OB-2.3 releases. (You can already get the forces on each atom if > that's enough for you.) Forces on individual atoms will do just fine. I didn't find them in the documetation, however. Can you give me a pointer? Best regards Troels Kofoed Jacobsen ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
