[cclib-devel] Fwd: CCL:G: ANN: cclib 0.7 released

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

---------- Forwarded message ----------
From: J=E9r=F4me Kieffer <jer...@te...>
Date: 23-Mar-2007 11:22
Subject: Re: CCL:G: ANN: cclib 0.7 released
To: bao...@gm...


Dear John,


>> Interresting ...
>> but it crashes on a Jaguar 6.5 out-file :(
>Schrodinger has just given cclib a year's licence for Jaguar 6.5.
>However, we haven't had any access to Jaguar for the last six months
>so, as you found, the parser is not quite 100% bug-free. :-)

I just tested it as I had a dozen of files to analyse ...
[results]$ ccget  -l TS-M-SSR-H.01.out
Attempting to parse TS-M-SSR-H.01.out
Traceback (most recent call last):
  File "/usr/bin/ccget", line 95, in ?
    main()
  File "/usr/bin/ccget", line 77, in main
    log.parse()
  File
"/usr/lib/python2.4/site-packages/cclib/parser/logfileparser.py", line
116, in parse
    self.extract(inputfile, fupdate=3Dfupdate, cupdate=3Dcupdate)
  File "/usr/lib/python2.4/site-packages/cclib/parser/jaguarparser.py",
line 151, in extract
    if line[41] =3D=3D "(":
IndexError: string index out of range



>
>Could you describe the error message that occurs, and  send me a .zip
>file of the input and output file that caused the problem? Please note
>that by sending me these files, you agree to place these files in the
>public domain (i.e. freely accessible to anyone). If you are not happy
>with this, please send me some other test file that exhibits the same
>problem, and which you *are* happy to place in the public domain.

I will do this =ABsoon=BB. You can imagine I am not allowd to send you the
files.


>> I wrote a wrapper to read =ABCAChe=BB CSF files, but it is neither
>> complete, nor =ABpublishable=BB as my code is rather ugly. Nevertheless
>> you could be interested in incorporating it in a futur release of CClib.
>We are always interested in expanding cclib. However, since none of
>the core developers have access to CAChe, you would have to get
>involved to maintain that code (I assume the code is written in
>Python?). If you are interested, we would be happy to help you get
>involved and 'show you the ropes'.

Here is the code ... (quick & dirty code)

>...the only problem is, after some googling I cannot find out whether
>CAChe is still available. It seems like CAChe Scientific by bought by
>Oxford Molecular which was bought by Accelrys...but I don't know what
>has happened to the CAChe software. Here is the Accelrys page:
>   http://www.accelrys.com/solutions/compchem/

CAChe is currently developped by Fujitsu and sold in Europe by a polish
company named FQS.
http://www.fqs.pl/chemistry/cache/overview




--
Jerome Kieffer