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

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

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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