On 12 November 2012 20:43, Geoff Hutchison <ge...@geoffhutchison.net> wrote: >> I just noticed that multipoles higher than dipole are not read in from >> Gaussian log files, and neither are ESP points! > > These are relatively new data. I added the support (e.g., quadrupoles) in the > core library, but not complete implementations. > > So yes, if you're willing to add support, people will use it. ESP, you > probably want to add as an OBGridData type. > > What I *really* need is to create a wiki table with data types, and file > format (particularly QM) support levels. Thanks for the reminder, I'll add > that to my task manager.
A quick comment here. The path of the mediawiki table leads to madness (I can expand if you want). We did the exact same thing with cclib, and are now looking to move away. My suggestion is to use a public google spreadsheet. I can programatically update the Sphinx docs from there, and you can just link to it from the wiki. - Noel ------------------------------------------------------------------------------ Monitor your physical, virtual and cloud infrastructure from a single web console. Get in-depth insight into apps, servers, databases, vmware, SAP, cloud infrastructure, etc. Download 30-day Free Trial. Pricing starts from $795 for 25 servers or applications! http://p.sf.net/sfu/zoho_dev2dev_nov _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
