Since r20941, output files generated by Molpro are no longer recognised; a simple example is attached. As this commit seems to introduce significant refactoring of the code, I was afraid to have a go myself in finding the problem, but I am certainly happy to put effort into this as necessary.
I actually arrived at this point because the plotting of molecular orbitals from Molpro output also seems to have stopped working. This could easily be because of some change in Molpro's xml schema, which would have been my fault, but it did not seem to make sense to me to start looking at this until the problem above is sorted out. Best regards, Peter — Prof. Peter J. Knowles School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK Telephone: +44 29 208 79182 Email: knowle...@cardiff.ac.uk<mailto:knowle...@cardiff.ac.uk> Yr Athro Peter J. Knowles Yr Ysgol Cemeg, Prifysgol Caerdydd, Prif Adeilad, Plas y Parc Caerdydd CF10 3AT, DU Ffôn: +44 2920 879182 Ebost: knowle...@caerdydd.ac.uk<mailto:knowle...@caerdydd.ac.uk> Ysgrifennwch ataf yn Gymraeg neu Saesneg
molpro.xml
Description: molpro.xml
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