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

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

I had removed the egg and all instances of cclib, although it looks  
like the install script doesn't overwrite already existing files (cda  
and ccget).

I also committed a fix for CDA. Hopefully it works for you as well,

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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>>