Hello! Geometry optimization and other thing from Molpro outputs could be easily read from XML output file, introduced in 2008.1. But while calculation is running or if it didn't finish correctly, XML file is formally invalid (missing closing tags)
Is it possible to read invalid XML in OB? It contains proper CML's for every optimization step, maybe they could be extracted somehow? Another possible solution is to request valid XML generation, but it can take a long time to appear -- Regards, Konstantin ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-Devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-devel
