On Sat, Nov 14, 2009 at 05:38:51PM -0500, Marcus D. Hanwell wrote: > Konstantin Tokarev wrote: > > I'm working on library for conversion of basis sets between formats > > of different quantum chemistry packages. Is it needed for OpenBabel > > project, or it's better to run separate project? > > > I would be interested in what you mean. I have a small private project > currently to take output from some quantum packages and calculate cubes > for them. The main aim of what I have been doing (not had much time to > do much recently) is to calculate cubes and do maths on the cubes, > obviously a prerequisite of this is getting the quantum data in the same > format and loading up some matrices. > > I would like to get this ready for general use and release a small, > focused library. I would also like to make that library LGPL, or > something of that nature so that it can be more easily used by third > party libraries without worrying about license compatibility. If there > is scope for collaboration that would be great. > > I am at the stage where I have code to read in output from some codes, I > can do STO and GTO types, with MOs, and SCF densities. I still haven't > figured out a way to handle ESP, looks like distributed multipoles will > be the best approach to use there.
My take on this is that the basis set and MO reading/writing/conversion/ storing (i.e. the chemistry) should be done in OpenBabel. Then, a clear conversion path from the internal OpenBabel data structures (which should be optimized for easy conversion, not efficiency IMO) to an intermediate external data structure (e.g. the much more efficient libavogadro ones) should be devised. From there, an external library (or maybe as an OpenBabel plugin) can calculate cubes and cache them for visualization programs. The cube calculation/storage looks out of scope for OpenBabel to me, however, what to do about importing cube files needs to be seen. > I will see if I can finally tidy up what I have and upload a project to > GitHub. It would be the small kind of library where projects like > Avogadro/OpenBabel could package a snapshot if they chose to. As it > would have a more permissive license it should not present licensing > issues. That would be a very valuable contribution indeed! Michael ------------------------------------------------------------------------------ Let Crystal Reports handle the reporting - Free Crystal Reports 2008 30-Day trial. Simplify your report design, integration and deployment - and focus on what you do best, core application coding. Discover what's new with Crystal Reports now. http://p.sf.net/sfu/bobj-july _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
