Progress

This page should be expanded to describe what we are working on, what our aims are, how things are going, some ideas, and so on.

Things to do before cclib 0.8 release

 * help(cclib) doesn't say anything useful, AFAIK.
 * help(myparser) doesn't say anything useful, AFAIK.
 * fill the T/D gaps in the parsed data table
 * get the Molpro parser good enough to include in the release
 * resolve regression test failures...either FIXED or WON'T FIX
 * attributes for charge and multiplicity were recently added, see how they fit in with passing objects to OpenBabel or PyQuante

Things to do in parsers

 * possible further simplification of parser structure (do we need that now?)...
 * make the most of our Jaguar license to fill any gaps
 * consider how to make it explicit that we do not test for certain things (current use the text "PASS" in test docstring)
 * add attributes required for PyVib2
 * "import logfileparser" gives an error due to circular references. A bug.
 * consider symmetry in the Molpro parser
 * need to add an attribute for the force constant matrix
 * handle psuedopotentials better... some work has been done on coreelectrons, but more needs to be done (done?)
 * need to consider "d" vs "f" (e.g. as in r395) and in general
 * need to upload a GAMESS-UK and GAMESS file with frozen core (done?)
 * support more types of post-Hartee-Fock calculations
 * support parsing multiple log files...(in progress on branch)
 * improve and standardize aonames among parsers...(not possible)
 * distinguish between cartesian and shperical harmonic basis sets (needed for methods)

Methods/Progress/Bridges

 * Charge decomposition Analysis (--> Adam): reproduces Frenking's code, although still waiting to hear back from his group about a potential (although insignificant) error; also more complicated examples like CH2-CH2 involving swapping alpha/beta orbitals in fragments need to be implemented and tested

External stuff

 * The parsers from SVN are currently in use in GaussSum 2.1, which has been released.
 * PyMOlyze is using the SVN parsers and algorithms.
 * The ccp1gui/gamess-uk people are interested in finding out more about cclib. With the next version of cclib, which will include the GAMESS-UK parser, we might see some developments (what is the status now with cclib 0.7?).
 * PyMOL expressed some general interest, but nothing definite. In the meanwhile, it might be fairly easy to create a patch to PyMOL to add ccopen to the menu. Any takers?

On the long finger
(i.e. postponed indefinitely)


 * Verify vibirs (includes rotations and translations?) ... &radic; (done?)
 * Put a link in the wiki for Announce or else delete the page (ANNOUNCE is in the source code after all)
 * Consider a feature for saving parser objects to file - possible formats: XML (others?)... &radic;