Re: [cclib-devel] Moving towards release

[Adam T. <a-t...@st...>]

> (4) Is coreelectrons going to make it into the next release? If so,
> we're going to need some tests on it (although there's not a lot to
> test really, is there?) and the rest of the boxes checked on the wiki
> (only ADF and Gaussian, currently)

The advantage of parsing coreelectrons is the ability to "accurately"  
determine MPA and CSPA atomic charges for atoms with a frozen core.  
As I haven't altered MPA or CSPA to use this info, I don't see any  
real reason to officially include coreelectrons in this release.

Is there a timeframe you're shooting for with this release? It sounds  
like you want to release soon. Do we have time to add coreelectrons  
to our other supported parsers?

> (5) I've moved the test code from the end of cda.py to testcda.py.
> There's a bug in here somewhere though, as the code fails with an
> error (not due to me moving it). Could you look into this Adam? Once
> sorted, I rearrange the testcda.py into a more formal unittest.

I cleaned out my cclib installation, and then re-installed from trunk  
(rev. 522). I didn't get any errors from testcda.py. Can you post the  
errors you get? Also, I need to alter the code a bit to put the  
"factor of 2" into the result matrix, instead of just having an extra  
2 added when printing out results. I'll try to get to that sometime  
this afternoon.

Adam

>
> Regards,
>     Noel
>
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