Re: [quixote-qcdb] Mark's GAMESS-US test set - how do we take this forward?

[Peter Murray-Rust]

On Thu, Nov 4, 2010 at 10:59 AM, Peter Murray-Rust <pm...@cam.ac.uk> wrote:

On Thu, Nov 4, 2010 at 8:44 AM, Pablo Echenique <echen...@gmail.com> wrote:

Where can we find Mark's datafiles and the parsed xml and cml?

The GAMESS-US test files that I have parsed are under the jumbo-converters-compchem project on bitbucket.

https://bitbucket.org/wwmm/jumbo-converters/src/400732b2359d/jumbo-converters-compchem/src/test/resources/compchem/gamessus/punch/in/

This is the TIP version and may change. All the *.dat are from Mark. The ../ref/ directory has the expected output. Since *.xml in the input for SEMANTIC it's also found in ../in/ The CML is found in ../ref/*.cml. I have not converted all the examples to SEMANTIC yet. (I have a few bugs to correct and need some opinions on the structuring (do people like gradients and vibrations as children of atoms (I do)

--
Peter Murray-Rust
Reader in Molecular Informatics
Unilever Centre, Dep. Of Chemistry
University of Cambridge
CB2 1EW, UK
+44-1223-763069

--
Peter Murray-Rust
Reader in Molecular Informatics
Unilever Centre, Dep. Of Chemistry
University of Cambridge
CB2 1EW, UK
+44-1223-763069