Re: [cclib-users] code submission protocol

[Adam T. <ate...@gm...>]

Hi Daniel,

It would be great to look at changes and incorporate them into cclib. The
easiest way to submit changes is create a pull request on GitHub, so if
you're willing to learn that, it would be great. Simply create an account
on GitHub, fork the cclib repo, and commit the changes to your personal
fork. Then via the web interface, create a pull request to cclib/master.

Alternatively, you can send me patches and I'll go through them. Ideally
you have an individual patch for each of the major changes.

Also, do you have an example of the GAMESS-US warning that crashes the
parser when going through etoscs? We would love to have that as a
regression file. You would have to be willing to place it in the public
domain.

Thanks,

Adam





On Wed, Mar 12, 2014 at 9:41 AM, Daniel R. Haney <ars...@gm...>wrote:

>  Congratulations on the new release v1.2.
>
> I'm a GAMESS-US user and have created+tested a few feature changes in
> CCLIB that may be generally useful in the master code base.  They are:
> -- comprehensive interconversion of cm-1, eV, Hartrees, kCal, and kJ
> reason:  I wanted more conversions and at higher precision.
>
> -- extraction of ZPE, vibrational thermal correction, and total entropy
> terms from GAMESS-US files
> reason: I require these in research.
>
> -- fix *etoscs* parse to ignore GAMESS-US informational warning.
> reason: bad parse crashes the interpreter.
>
> How do I put these changes where you might examine them?
>
>  Despite having done system software for a couple decades, I am
> temporarily ignorant of how to use Github, but do not require hand-holding.
>
> Thanks.
>
>
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