On 6 February 2012 17:08, David Lonie <lonieda...@gmail.com> wrote: > On Sun, Feb 5, 2012 at 4:28 PM, Chris Morley <c.mor...@gaseq.co.uk> wrote: >> Although I'm not familiar with it, vaspformat seems to use a specified >> directory to open multiple input files in the way you suggested. It >> might be more difficult if you wanted to read more than one set of input >> files, because OpenBabel can use a queuing system when converting >> multiple molecules. > > Yes, the VASP format needs something similar. The main problem I ran > into with it is that OB is designed to best work with streams, not > necessarily files, and getting it to work properly took a bit of work > and has some "gotchas". I've put them into the description of the VASP > format. Specifically, (1) OBConversion::ReadFile must be used instead > of the other methods, and (2) The complete path to the main output > file must be supplied. You'll probably have to do something similar > with the writing process to get the path information to the format > writer.
Thanks, I'll have a read of the VASP format before I carry on, and try to make sure I test subfile opening with paths sooner rather than later. -Ian ------------------------------------------------------------------------------ Keep Your Developer Skills Current with LearnDevNow! The most comprehensive online learning library for Microsoft developers is just $99.99! Visual Studio, SharePoint, SQL - plus HTML5, CSS3, MVC3, Metro Style Apps, more. Free future releases when you subscribe now! http://p.sf.net/sfu/learndevnow-d2d _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
