Re: [cclib-devel] github fork

[Karol M. L. <kar...@gm...>]

Hi Clyde,

You might be interested to know cclib is now on github: https://github.com/cclib/cclib

Cheers,
Karol

On Nov 08 2013, Clyde Fare wrote:
> Hi Noel,
> 
> I've changed the readme to specifically state it's an unofficial fork and
> for those who wish to contribute to follow your link.
> 
> I'm trying to construct, submit to the server, collect from the server,
> extract data from the subsequent files and analyse them entirely from
> within an IPython notebook.Consequently I'm using several different python
> quantum chemistry wrappers. Part of the reason I've put cclib into a git is
> because I'd like to have all the codes I'm modifying in one code management
> system and partly it's because I assumed some of the modifications that
> would be useful to me would not necessarily be useful to the majority of
> the package users.
> 
> In terms of cclib i've modified the units not because I think they are
> wrong but simply because I want the three parsers I use to produce
> consistent results. For my Gaussian calculations I use cclib to extract
> data from the main body of the log file, I use ASE's gaussian reader (
> https://trac.fysik.dtu.dk/projects/ase/browser/trunk/ase/io/gaussian_reader.py)
> to extract data from the machine readable content at the end of the
> logfile, and I use molmod's fchk reader (
> https://github.com/molmod/molmod/blob/master/molmod/io/fchk.py) to extract
> data from the .fchk point files.
> 
> At the moment ASE's gaussian_reader and cclib use a different set of units
> (and gaussian itself uses a third set of units).
> 
> Of course I would be thrilled if I could convince cclib and ase to
> standardize their units. In terms of any changes I make, I'm happy to push
> them back to the official version if it's thought suitable. (Of course if
> you were on github that would be easier :D)
> 
> Cheers
> 
> Clyde
> 
> 
> On 8 November 2013 09:47, Noel O'Boyle <bao...@gm...> wrote:
> 
> > (ccing to the list)
> >
> > Hi Clyde,
> >
> > Thanks for letting me know. You're free to do this of course - might
> > be good to make it clear that this is an "unofficial" fork though.
> > Just to save people contacting us asking about ASE.
> >
> > Naturally for us we would prefer if you contribute any fixes directly
> > to cclib. In this case, if any of our units are incorrect we would
> > like to fix our source.
> >
> > This might be the push we need to consider moving to Github. Git on
> > Windows though is a joke. The interface is not a lot better than the
> > old CVS one (you probably don't remember this) which also used to call
> > out to the command line. If only Github ran mercurial...:-/
> >
> > - Noel
> >
> >
> >
> > On 7 November 2013 15:05, Clyde Fare <cly...@gm...> wrote:
> > > Hi Noel
> > >
> > > I've got a git repository with cclib in it because I am faffing about
> > trying
> > > to put together a bunch of python of tools associated with quantum
> > chemistry
> > > to use with the ipython notebook. In my version I've changed the units
> > that
> > > cclib uses in it's conversions because I want the various parsers I use
> > to
> > > all use the same units.
> > >
> > > As I wanted an easy way of loading the package into Anaconda I've put the
> > > result on github here:
> > > https://github.com/Clyde-fare/cclib
> > >
> > > Github  have a very fork-me friendly mentality but it occurred to me that
> > > you might not be so happy that I'd done this so just wanted to check in
> > with
> > > you - I could write a version that means the units used are chosen based
> > on
> > > some flag (and your initial units are the default) which would mean I
> > could
> > > keep my version synced with yours if that's something you would prefer.
> > >
> > > Cheers
> > >
> > > Clyde
> > >
> >

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-- 
written by Karol M. Langner
Mon Dec 30 18:18:55 EST 2013