Re: [cclib-devel] Upcoming cclib 0.8 final -- BUGS!

[Noel O'B. <bao...@gm...>]

On 23/10/2007, Adam Tenderholt <a-t...@st...> wrote:
> So I updated the cda script that's installed with ccget to handle the
> ccData objects in trunk, and merged the change into the cclib-0.8
> branch. That fixes the only bug I'm aware of.

Great. There's a couple of failing tests on ADF, but some of these may
not be real failures (Karol introduced new tests which don't apply in
every case)...and frankly, although we'll continue to work on all
failures, I think that with each release we can be confident our
parsers are better, so we can tolerate 99% perfection. :-)

> Adam
>
> On Oct 22, 2007, at 12:06 PM, Noel O'Boyle wrote:
>
> > Regarding (1)... I had some problems (probably my fault) with getting
> > the whole setuptools stuff to work, so on the branch, I went back to
> > distutils. However, you need to delete the egg off your computer, as
> > "import cclib" will still use the egg, even though you install from
> > the branch.
> >
> > This is the only difference really between the trunk and the branch,
> > apart from some recent edits by Karol.
> >
> > Regarding (2)...I need to check this...
> >
> > Noel
> >
> > On 22/10/2007, Adam Tenderholt <a-t...@st...> wrote:
> >> So I've found a couple of problems:
> >>
> >> 1) The setup.py in the cclib-0.8 branch doesn't create an egg. If you
> >> remove all cclib references from your python installation, and re-run
> >> python setup.py install from the cclib-0.8 branch, it installs fine.
> >> However, when you run the cda script using the Gaussian test files,
> >> you get the following error:
> >>
> >> Traceback (most recent call last):
> >>    File "/Library/Frameworks/Python.framework/Versions/Current/bin/
> >> cda", line 4, in ?
> >>      import pkg_resources
> >>    File "/Library/Frameworks/Python.framework/Versions/2.4/lib/
> >> python2.4/site-packages/setuptools-0.6c6-py2.4.egg/pkg_resources.py",
> >> line 2561, in ?
> >>      working_set.require(__requires__)
> >>    File "/Library/Frameworks/Python.framework/Versions/2.4/lib/
> >> python2.4/site-packages/setuptools-0.6c6-py2.4.egg/pkg_resources.py",
> >> line 626, in require
> >>      needed = self.resolve(parse_requirements(requirements))
> >>    File "/Library/Frameworks/Python.framework/Versions/2.4/lib/
> >> python2.4/site-packages/setuptools-0.6c6-py2.4.egg/pkg_resources.py",
> >> line 524, in resolve
> >>      raise DistributionNotFound(req)  # XXX put more info here
> >> pkg_resources.DistributionNotFound: cclib==0.8b
> >>
> >> Installing from trunk "fixes" this error.
> >>
> >> 2) The next problem is that CDA is broken. Doing so gives the
> >> following error:
> >>
> >> Traceback (most recent call last):
> >>    File "/Library/Frameworks/Python.framework/Versions/Current/bin/
> >> cda", line 5, in ?
> >>      pkg_resources.run_script('cclib==0.8b', 'cda')
> >>    File "/Library/Frameworks/Python.framework/Versions/2.4/lib/
> >> python2.4/site-packages/setuptools-0.6c6-py2.4.egg/pkg_resources.py",
> >> line 448, in run_script
> >>      self.require(requires)[0].run_script(script_name, ns)
> >>    File "/Library/Frameworks/Python.framework/Versions/2.4/lib/
> >> python2.4/site-packages/setuptools-0.6c6-py2.4.egg/pkg_resources.py",
> >> line 1166, in run_script
> >>      execfile(script_filename, namespace, namespace)
> >>    File "/Library/Frameworks/Python.framework/Versions/2.4/lib/
> >> python2.4/site-packages/cclib-0.8b-py2.4.egg/EGG-INFO/scripts/cda",
> >> line 22, in ?
> >>      retval = fa.calculate([parser2, parser3])
> >>    File "/Library/Frameworks/Python.framework/Versions/2.4/lib/
> >> python2.4/site-packages/cclib-0.8b-py2.4.egg/cclib/method/cda.py",
> >> line 39, in calculate
> >>      retval = super(CDA, self).calculate(fragments, cupdate)
> >>    File "/Library/Frameworks/Python.framework/Versions/2.4/lib/
> >> python2.4/site-packages/cclib-0.8b-py2.4.egg/cclib/method/
> >> fragments.py", line 40, in calculate
> >>      unrestricted = ( len(self.data.mocoeffs) == 2 )
> >> AttributeError: 'Gaussian' object has no attribute 'mocoeffs'
> >>
> >> I was looking into this problem and decided to reinstall with
> >> cclib-0.8, which gave me the first error.
> >>
> >> Adam
> >>
> >>
> >> On Oct 21, 2007, at 11:08 AM, Noel O'Boyle wrote:
> >>
> >>> Since there have been no reported problems with the beta, I'm
> >>> going to
> >>> push out a cclib 0.8 final hopefully by the end of the week. I've
> >>> updated the website as much as possible - again, it would be
> >>> useful if
> >>> you could have a look.
> >>>
> >>> Don't let this stop development on the trunk, in case you're
> >>> waiting.
> >>> I'll merge the orca branch to trunk as soon as possible too.
> >>>
> >>> Noel
> >>>
> >>> --------------------------------------------------------------------
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> >>
>
>