Re: [cclib-devel] github fork

[Clyde F. <cly...@gm...>]

 Hi,

Thanks for the update, great to see cclib on github!

Happy New Year

Clyde


On 30 December 2013 23:19, Karol M. Langner <kar...@gm...> wrote:

> 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
>