Camelia, the Perl 6 bug

IRC log for #cdk, 2008-01-08

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All times shown according to UTC.

Time Nick Message
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09:16 rojasm moin
09:16 egonw hi rojasm
09:16 egonw I have some time to discuss the state of things in the CDK regarding the failing unit tests...
09:17 rojasm hi egonw, hi steinbeck.
09:17 rojasm ok perfect
09:17 rojasm we can do it now if you want
09:17 egonw yes that would be great
09:18 rojasm perfect
09:18 egonw first, I think we should clean up the charge module...
09:18 egonw add missing unit tests... that are many
09:19 egonw and provide a simple to use, clean interface for calculating charges for:
09:19 egonw 1. atoms
09:19 egonw 2. molecules
09:19 egonw partial charge
09:19 egonw 3. bonds
09:19 egonw or charge like, like polarizability...
09:19 egonw there are a number of calculators around...
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09:20 egonw and I can't get a good overview...
09:20 egonw so, that's one of the first things to do...
09:20 egonw let's use the wiki for that...
09:20 egonw and list all possibly charge types
09:20 egonw I identified:
09:20 rojasm ok, like polarizability sounds good for me as well
09:20 egonw - initial partial charges based on some HOSE codes
09:21 egonw (BTW, those HOSE codes use needs to be replaced with hard coded code, to loose the dependency on HOSE codes; it's choppe's code)
09:21 egonw (and there are zero unit tests for that, and I suspect it to be broken to some extend at least)
09:21 egonw - gasteiger sigma charges
09:21 egonw - gasteiger pi charges
09:22 egonw - polarizability
09:22 egonw what else?
09:22 egonw let's start with cleaning up the code of those basic things, OK?
09:22 egonw this should take relatively little time...
09:22 rojasm I think it is all at the moment
09:22 egonw but is used by IP calculation, reaction module, etc
09:22 egonw getting this right and clean is important
09:23 rojasm but I think we sould have a interface for chargecalculator -
09:23 egonw yeah, maybe; can't really say right now...
09:23 egonw I'll branch trunk/ into branches/egonw/charge, OK?
09:24 rojasm perfect
09:26 egonw btw, please sync your mf and reaction branches with trunk
09:27 egonw at least,mf...
09:27 rojasm I am doing
09:27 egonw so that we can see what is left to apply that patch to trunk/
09:33 rojasm done
09:58 egonw mmm... CIA seems offline :(
09:58 jbrefort joined #cdk
09:58 rojasm Egonw I am still working with that
09:59 egonw on the sync with trunk?
09:59 egonw sure
09:59 rojasm yes
09:59 egonw but don't see the commits here I do myself either
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15:38 egonw rojasm: around?
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