cclib-devel Mailing List for cclib

Karol,

Is it really necessary to add warnings for partial output files? There are
about 1000 points of failure here. What I do in GaussSum is a simple "catch
all":

try:
   # parse with cclib
except:
   # message to user saying it couldn't be parsed, please contact support if
necessary

- Noel

Bugs item #2036521, was opened at 2008-08-03 09:11
Message generated for change (Settings changed) made by baoilleach
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Category: None
Group: None
>Status: Closed
>Resolution: Fixed
Priority: 5
Private: No
Submitted By: Donnie Berkholz (spyderous)
Assigned to: Nobody/Anonymous (nobody)
Summary: cclib-0.9 fails to install

Initial Comment:
creating /var/tmp/portage/sci-chemistry/cclib-0.9/image/usr/lib/python2.5/site-packages/cclib/data
error: can't copy 'data/regressionfiles.txt': doesn't exist or not a regular file

Both the files under data_prefix in setup.py aren't actually in the tarball, cclib-0.9.tar.gz.

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>Comment By: Noel O\'Boyle (baoilleach)
Date: 2009-04-07 07:53

Message:
I guess you're right about the versioning. But hopefully we won't have 91
versions before 1.0!

----------------------------------------------------------------------

Comment By: Donnie Berkholz (spyderous)
Date: 2009-02-24 00:53

Message:
By the way, it did install fine.

----------------------------------------------------------------------

Comment By: Donnie Berkholz (spyderous)
Date: 2009-02-24 00:48

Message:
Great to see some action on this! Just one small note -- that's
exceptionally weird versioning. Most people consider 0.9 equivalent to
0.9.0 rather than 0.90 (so it would normally be followed by 0.9.1 instead
of 0.91).

----------------------------------------------------------------------

Comment By: Noel O\'Boyle (baoilleach)
Date: 2009-02-23 21:43

Message:
I've made a new release, cclib-0.91 that hopefully solves this problem.
Would appreciate if someone could test it.

----------------------------------------------------------------------

Comment By: Nobody/Anonymous (nobody)
Date: 2009-02-23 08:10

Message:
Whoops - sorry - I missed this bug report the first time round - I will
sort it out.

I consider following your suggestion, although actually in most cases we'd
just prefer people email the list, because in general we need a test case,
and many people file anonymous bug reports and never respond.

- Noel

----------------------------------------------------------------------

Comment By: xaverxn (xaverxn)
Date: 2009-02-22 21:33

Message:
I can confirm that. Same error message, file is not existent anywhere
before or after the
'python setup.py build'
command.

BTW: You should put some kind of 'bug report' button on your home page
(cclib.sourceforge.net), not everyone will want / be able to get to this
tracker otherwise.

----------------------------------------------------------------------

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Bugs item #2738818, was opened at 2009-04-07 00:27
Message generated for change (Comment added) made by langner
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Category: Parsers
Group: None
>Status: Closed
>Resolution: Fixed
Priority: 5
Private: No
Submitted By: Karol Langner (langner)
Assigned to: Karol Langner (langner)
Summary: Gaussian: atomcoords problem with nosymm

Initial Comment:
Gaussian does not print standard orientation when the nosymm option is given. Since the parser currently uses standard orientation and only falls back on a single input orientation when it is not found, atomcoords are not the proper dimensions in geometry optimizations that use nosymm.

----------------------------------------------------------------------

>Comment By: Karol Langner (langner)
Date: 2009-04-07 00:47

Message:
Fixed by r847, with an appropriate regression test function added for the
file attached here.

----------------------------------------------------------------------

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Bugs item #2738818, was opened at 2009-04-07 00:27
Message generated for change (Tracker Item Submitted) made by langner
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Category: Parsers
Group: None
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Karol Langner (langner)
Assigned to: Karol Langner (langner)
Summary: Gaussian: atomcoords problem with nosymm

Initial Comment:
Gaussian does not print standard orientation when the nosymm option is given. Since the parser currently uses standard orientation and only falls back on a single input orientation when it is not found, atomcoords are not the proper dimensions in geometry optimizations that use nosymm.

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Bugs item #1767309, was opened at 2007-08-03 22:29
Message generated for change (Settings changed) made by langner
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Category: Parsers
Group: None
>Status: Closed
>Resolution: Fixed
Priority: 5
Private: No
Submitted By: Adam Tenderholt (atenderholt)
>Assigned to: Karol Langner (langner)
Summary: not parsing optimization steps

Initial Comment:
When the Symm(Follow) keyword is used to make geometry updates occur in the current symmetry, the resulting steps are not parsed. 

In the attached file, there are 4 steps; however, atomcoords is only length 1.

----------------------------------------------------------------------

>Comment By: Karol Langner (langner)
Date: 2009-04-07 00:17

Message:
Fixed with r846, with the file attached here added as a regression test
(with an explicit test function).

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---------- Forwarded message ----------
From: Paulo Mendes <pj...@ue...>
Date: 2009/4/3
Subject: RE: Problems parsing a file
To: Noel O'Boyle <bao...@gm...>


 Ok, you can place the output file into the public domain.



PM




 ------------------------------

*From:* Noel O'Boyle [mailto:bao...@gm...]
*Sent:* 03 April 2009 12:56
*To:* Paulo Mendes
*Subject:* Re: Problems parsing a file



Ok, I see what the problem is.

We have a policy at cclib of only fixing bugs for public domain output
files. Are you willing to place the output file that you sent me into the
public domain? If not, can you create another output file which has the same
problem?

- Noel

2009/4/3 Paulo Mendes <pj...@ue...>

Hello:



I have done some calculations using Gaussian 03W on nickel(II) complexes and
used Gausssum to extract the basic information (DOS). The program run fine
for every output files except for the one in the attachment (cclib has
problems parsing the file). Someone can tell me what is wrong?



Paulo Mendes