cclib-users — Help and support for cclib users

[cclib-users] ANN: cclib 0.7 released

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

cclib 0.7 is now available for download from http://cclib.sf.net.

cclib is an open source library, written in Python, for parsing and
interpreting the results of computational chemistry packages. It
currently parses output files from ADF, GAMESS (US), GAMESS-UK,
Gaussian, Jaguar and PC GAMESS.

Among other data, cclib extracts:

    * coordinates
    * atomic orbital information
    * molecular orbital information
    * information on vibrational modes
    * the results of a TD-DFT calculation

(For a complete list see http://cclib.sf.net/wiki/index.php/Parsed_Data).

cclib also provides some calculation methods for interpreting the
electronic properties of molecules using analyses such as:

    * Mulliken population analysis
    * Overlap population analysis
    * Calculation of Mayer's bond orders.

(For a complete list see
http://cclib.sf.net/wiki/index.php/Calculation_Methods).

For information on how to use cclib, see
      http://cclib.sf.net/wiki/index.php/Using_cclib.

If you need help, find a bug, want new features or have any questions,
please send an email to our mailing list:
	https://lists.sourceforge.net/lists/listinfo/cclib-users

Regards,

 The cclib development team

[cclib-users] ANN: cclib 0.6.1 released

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

cclib 0.6.1 is now available for download from http://cclib.sf.net.

cclib is an open source library, written in Python, for parsing and interpreting
the results of computational chemistry packages. It currently parses output
files from ADF, GAMESS (US), GAMESS-UK, Gaussian, and PC GAMESS.

This is a bug fix release. Compared to cclib 0.6, the main changes are:
   * cclib: The "import cclib.parsers" statement failed due to references to
              Molpro and Jaguar parsers which are not present in the release
   * Gaussian parser: can now handle calculations described using a z-matrix
For more details, see http://cclib.sf.net/wiki/index.php/Changelog

Among other data, cclib extracts:

   * coordinates
   * atomic orbital information
   * molecular orbital information
   * information on vibrational modes
   * the results of a TD-DFT calculation

(For a complete list see http://cclib.sf.net/wiki/index.php/Parsed_Data).

cclib also provides some calculation methods for interpreting some electronic
properties of molecules using analyses such as:

   * Mulliken population analysis
   * Overlap population analysis
   * Calculation of Mayer's bond orders.

For information on how to use cclib, see
     http://cclib.sf.net/wiki/index.php/Using_cclib.

If you need help, find a bug, want new features or have any questions, please
send an email to our mailing list:
       https://lists.sourceforge.net/lists/listinfo/cclib-users

If you implement any computational chemistry algorithms using cclib, please
consider donating the code to the project.

Regards,

  The cclib development team

Re: [cclib-users] i have still a problem

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

VGhlIG90aGVyIGNoYW5nZSB5b3UgbmVlZCB0byBtYWtlIGlzIHRvIHJlbW92ZSB0aGUgbGluZToK
ImZyb20gamFndWFycGFyc2VyIGltcG9ydCBKYWd1YXIiCgpJIGNhbiBjdXJyZW50bHkgdGVzdGlu
ZyB0aGlzIHRvIG1ha2Ugc3VyZSBpdCB3b3Jrcy4KCk5vZWwKCk9uIDIxLzExLzA2LCDAzLDHv7Ug
PGNzamFja3lAcmljbC5rb25rdWsuYWMua3I+IHdyb3RlOgo+Cj4KPgo+Cj4gSGVsbG8uIE5vZWwg
TydCb3lsZQo+Cj4gSSBDaGFuZ2VkIDIgZmlsZXMuCj4KPiBJdCdzIHBhdGggIkM6XFB5dGhvbjI0
XExpYlxzaXRlLXBhY2thZ2VzXGNjbGliXHBhcnNlciIKPgo+IEFuZCBmaWxlIG5hbWUgd2FyZSAi
X19pbml0X18ucHkiLCAidXRpbHMucHkiCj4KPiBCdXQgSSBzdGlsbCBoYXZlIGEgcHJvYmxlbS4K
Pgo+Cj4KPgo+Cj4KPgo+IE1pY3Jvc29mdCBXaW5kb3dzIFhQIFtWZXJzaW9uIDUuMS4yNjAwXQo+
Cj4gKEMpIENvcHlyaWdodCAxOTg1LTIwMDEgTWljcm9zb2Z0IENvcnAuCj4KPgo+Cj4gQzpcRG9j
dW1lbnRzIGFuZCBTZXR0aW5nc1x4eHg+cHl0aG9uCj4KPiBQeXRob24gMi40LjQgKCM3MSwgT2N0
IDE4IDIwMDYsIDA4OjM0OjQzKSBbTVNDIHYuMTMxMCAzMiBiaXQgKEludGVsKV0gb24KPiB3aW4z
Mgo+Cj4gVHlwZSAiaGVscCIsICJjb3B5cmlnaHQiLCAiY3JlZGl0cyIgb3IgImxpY2Vuc2UiIGZv
ciBtb3JlIGluZm9ybWF0aW9uLgo+Cj4gPj4+IGltcG9ydCBjY2xpYgo+Cj4gVHJhY2ViYWNrICht
b3N0IHJlY2VudCBjYWxsIGxhc3QpOgo+Cj4gICBGaWxlICI8c3RkaW4+IiwgbGluZSAxLCBpbiA/
Cj4KPiAgIEZpbGUgIkM6XFB5dGhvbjI0XExpYlxzaXRlLXBhY2thZ2VzXGNjbGliXF9faW5pdF9f
LnB5IiwKPiBsaW5lIDksIGluID8KPgo+ICAgICBpbXBvcnQgcGFyc2VyCj4KPiAgIEZpbGUKPiAi
QzpcUHl0aG9uMjRcbGliXHNpdGUtcGFja2FnZXNcY2NsaWJccGFyc2VyXF9faW5pdF9fLnB5IiwK
PiBsaW5lIDE4LCBpbiA/Cj4KPiAgICAgZnJvbSBqYWd1YXJwYXJzZXIgaW1wb3J0IEphZ3Vhcgo+
Cj4gSW1wb3J0RXJyb3I6IE5vIG1vZHVsZSBuYW1lZCBqYWd1YXJwYXJzZXIKPgo+ID4+Pgo+Cj4K
Pgo+IFJlZ2FyZHMgICAgICAgICAgICAgICAgICAgICAgY3NqYWNreQo+Cj4K

Re: [cclib-users] i can't install cclib

[Noel O'B. <bao...@gm...>]
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[cclib-users] ANN: cclib 0.6 released

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

cclib 0.6 is now available for download from http://cclib.sf.net.

cclib is an open source library, written in Python, for parsing and interpreting
the results of computational chemistry packages. It currently parses output
files from ADF, GAMESS (US), GAMESS-UK, Gaussian, and PC GAMESS.

Compared to cclib 0.5, the main changes are:
    * addition of a GAMESS-UK parser
    * Overlap Population analysis now much faster
    * renamed guesstype to ccopen
    * Several bug fixes for the ADF and Gaussian parsers
For more details, see http://cclib.sf.net/wiki/index.php/Changelog

Among other data, cclib extracts:

    * coordinates
    * atomic orbital information
    * molecular orbital information
    * information on vibrational modes
    * the results of a TD-DFT calculation

(For a complete list see http://cclib.sf.net/wiki/index.php/Parsed_Data).

cclib also provides some calculation methods for interpreting some electronic
properties of molecules using analyses such as:

    * Mulliken population analysis
    * Overlap population analysis
    * Calculation of Mayer's bond orders.

For information on how to use cclib, see
      http://cclib.sf.net/wiki/index.php/Using_cclib.

If you need help, find a bug, want new features or have any questions, please
send an email to our mailing list:
	https://lists.sourceforge.net/lists/listinfo/cclib-users

If you implement any computational chemistry algorithms using cclib, please
consider donating the code to the project.

Regards,

   The cclib development team

[cclib-users] cclib 0.5 presented at CompLife 06

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

I recently presented cclib 0.5 at CompLife '06 at the Uni of Cambridge, U.K.
(where I am based). For some nice pictures along with a brief discussion,
please see http://cclib.sourceforge.net/wiki/index.php/Complife06. (I will
put a link to this from the main cclib page eventually)

Regards,
    Noel

[cclib-users] ANN: cclib 0.6 beta released

[Noel O'B. <noe...@ma...>]

cclib 0.6b is now available for download from http://cclib.sf.net.

cclib is an open source library, written in Python, for parsing and inter=
preting
the results of computational chemistry packages. It currently parses outp=
ut
files from ADF, GAMESS (US), GAMESS-UK, Gaussian, and PC GAMESS.

The main changes are:
    * addition of a GAMESS-UK parser
    * Overlap Population analysis now much faster
    * renamed guesstype to ccopen
    * Several bug fixes for the ADF and Gaussian parsers
For more details, see http://cclib.sf.net/wiki/index.php/Changelog

Among other data, cclib extracts:

    * coordinates
    * atomic orbital information
    * molecular orbital information
    * information on vibrational modes
    * the results of a TD-DFT calculation 

(For a complete list see http://cclib.sf.net/wiki/index.php/Parsed_Data).=


cclib also provides some calculation methods for interpreting some electr=
onic
properties of molecules using analyses such as:

    * Mulliken population analysis
    * Overlap population analysis
    * Calculation of Mayer's bond orders. 

For information on how to use cclib, see
      http://cclib.sf.net/wiki/index.php/Using_cclib.

If you need help, find a bug, want new features or have any questions, pl=
ease
send an email to our mailing list:
	https://lists.sourceforge.net/lists/listinfo/cclib-users

Regards,

 The cclib development team

Re: [cclib-users] Vibramans bug

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

I'm not all that familiar with the vibramans code as I didn't write  
it, but I can look into it further if you'd like. Which parser  
(Gaussian, ADF, etc.) are you talking about? And are you referring to  
one of your files, or one of the files in the data directory of the  
SVN trunk of cclib?

Adam

On Sep 28, 2006, at 8:49 PM, Adam Swanson wrote:

> When using the vibramans command the depolar-P data is extracted  
> from the output file rather than the promised Raman intensities. Is  
> there an update or code we can use to fix this bug?
> Cheers
> Adam
>
>
> ---------------------------------------------------------------------- 
> ---
> Take Surveys. Earn Cash. Influence the Future of IT
> Join SourceForge.net's Techsay panel and you'll get the chance to  
> share your
> opinions on IT & business topics through brief surveys -- and earn  
> cash
> http://www.techsay.com/default.php? 
> page=join.php&p=sourceforge&CID=DEVDEV
> _______________________________________________
> cclib-users mailing list
> ccl...@li...
> https://lists.sourceforge.net/lists/listinfo/cclib-users

[cclib-users] Vibramans bug

[<A.J...@ma...>]

When using the vibramans command the depolar-P data is extracted from the output file rather than the promised Raman intensities. Is there an update or code we can use to fix this bug?
Cheers
Adam

Re: [cclib-users] ADF outputs

[Noel O'B. <noe...@ma...>]

Dear Nuno,

Thanks for using GaussSum!

I'm sure you're doing nothing wrong. We are working to make our parsers
bullet-proof, but they are not perfect.

Due to ADF being a bit more original than the other comp chem packages,
we have found it quite difficult to know how to handle its output. My
co-author on cclib, Adam Tenderholt, has been the main developer on the
ADF output and hopefully will be able to help answer your question. I'm
going to cc your question to the cclib-users list as well as to Adam,
and we can continue this discussion there.

If you could send your compressed file to ccl...@go..., we
will be able to get to it. Please only do this if you agree to donate
your output file into the public domain (as we need to write tests with
donated output files - so that if we fix a bug, it stays fixed).
Otherwise, you could create a test output file that exhibits the same
problem (especially a smaller file!), and which you are happy to donate.

BTW - If you find any problems with WinGAMESS output files, please let
us know too, as I think I only have one test file from WinGAMESS.

Regards,
  Noel

On Fri, 2006-08-18 at 15:52 +0100, nun...@is... wrote:
> Hello!
> 
> I've recently downloaded your program gausssum 2.0 and I've tried using it on
> the examples supplied by cclib and they work fine. But I also tried to use my
> own ADF outputs and they don't seem to work.
> 
> I keep getting an error message from the gui saying ADF has no 'nmo' attributes
> when I try to compute the DOS which I assume has to do with the parsing of MO
> energies. Also I don't know exactly how to set up the groups.txt script for ADF
> since I don't know if the SFO nos. count the frozen cores.
> 
> Am I doing something wrong or is there an environment variable that I need to
> specify ? I tried converting the dos text to unix format but it's no good.
> 
> I'd send you the output file but it's 12Mb when compressed so I'm not too sure
> how I can let you have it. I could create an ftp account on my pc if you wish.
> Does that suit you ?
> 
> Anyway thanks for your efforts in creating gausssum. 
> 
> 
> Nuno A. G. Bandeira
> ---------------------

Re: [cclib-users] installing cclib with debian

[Noel O'B. <no...@ca...>]

Wait a second. I've got it.

I ran:
$ dpkg -S /usr/lib/python2.3/config
and got.....
python2.3-dev: /usr/lib/python2.3/config

In other words, this directory is supplied by the Debian package
python2.3-dev.

So you need to install python2.3-dev.

Finally! :-) Hope you enjoy cclib.

Regards,
 Noel

On Thu, 2006-07-20 at 09:28 -0300, Ian Hovell wrote:
> Dear Noel,
> I am also using Debian stable.
> I followed your suggestions.
> $dpkg -l python2.3 and python2.3-numeric*
> gave the correct response
> so I reinstalled python and I am still without the
> directory /usr/lib/python2.3/config and file Makefile.
> I will install python2.4 and let you know how I get on
> 
> 
> Ian
> 
> 
> Noel O'Boyle wrote: 
> > I use Debian stable (too?).
> > 
> > First of all, make sure you get the following responses:
> > $ dpkg -l python2.3
> > [......some junk.....]
> > ii  python2.3                         2.3.5-3sarge1
> > An interactive high-level object-oriented language (version 2.3)
> > 
> > $ dpkg -l python2.3-numeric*
> > [....]
> > ii  python2.3-numeric                 23.8-1
> > Numerical (matrix-oriented) Mathematics for Python
> > ii  python2.3-numeric-ext             23.8-1
> > Extension modules for Numeric Python
> > 
> > I have a directory /usr/lib/python2.3/config and a file Makefile inside
> > it.
> > 
> > If you are using Debian stable, then there's something funny about your
> > Python installation. Don't remove python and then install again (as this
> > will uninstall everything that depends on python).
> > 
> > Instead try:
> > apt-get install python --reinstall
> > 
> > (Note that cclib works fine with python2.4 also; in which case you need
> > to install Numeric for python2.4 and when installing cclib, to use
> > python2.4 setup.py build, etc. -- however, I recommend you get your
> > python2.3 fixed, as there are many more packages available for python2.3
> > in Debian than for python2.4)
> > 
> > Regards,
> >  Noel
> > 
> > On Wed, 2006-07-19 at 11:08 -0300, Ian Hovell wrote:
> >   
> > > Dear cclibers,
> > > 
> > > My OS is Linux (Debian) and I have Python installed and running
> > > correctly with python-numeric-ext (or so it seems). I have managed to
> > > build the cclib package after uncompressing but it fails to install.
> > >     
> > The
> >   
> > > error states that it is an invalid Python installation:
> > > 
> > > unable to open /usr/lib/python2.3/config/Makefile
> > > 
> > > In fact the directory "config" and file "Makefile" are missing
> > > 
> > > it seems that Debian relies on Python can I safely remove python and
> > > reinstall it without losing my Linux installation?
> > > 
> > > TIA
> > > 
> > > Ian
> > > 
> > > 
> > >     
> > ------------------------------------------------------------------------
> > -
> >   
> > > Take Surveys. Earn Cash. Influence the Future of IT
> > > Join SourceForge.net's Techsay panel and you'll get the chance to
> > >     
> > share your
> >   
> > > opinions on IT & business topics through brief surveys -- and earn
> > >     
> > cash
> >   
> > http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDE
> > V
> >   
> > > _______________________________________________
> > > cclib-users mailing list
> > > ccl...@li...
> > > https://lists.sourceforge.net/lists/listinfo/cclib-users
> > >     
> > 
> > 
> >   
> 

Re: [cclib-users] installing cclib with debian

[Noel O'B. <no...@ca...>]

I use Debian stable (too?).

First of all, make sure you get the following responses:
$ dpkg -l python2.3
[......some junk.....]
ii  python2.3                         2.3.5-3sarge1                     An interactive high-level object-oriented language (version 2.3)

$ dpkg -l python2.3-numeric*
[....]
ii  python2.3-numeric                 23.8-1                            Numerical (matrix-oriented) Mathematics for Python
ii  python2.3-numeric-ext             23.8-1                            Extension modules for Numeric Python

I have a directory /usr/lib/python2.3/config and a file Makefile inside
it.

If you are using Debian stable, then there's something funny about your
Python installation. Don't remove python and then install again (as this
will uninstall everything that depends on python).

Instead try:
apt-get install python --reinstall

(Note that cclib works fine with python2.4 also; in which case you need
to install Numeric for python2.4 and when installing cclib, to use
python2.4 setup.py build, etc. -- however, I recommend you get your
python2.3 fixed, as there are many more packages available for python2.3
in Debian than for python2.4)

Regards,
 Noel

On Wed, 2006-07-19 at 11:08 -0300, Ian Hovell wrote:
> Dear cclibers,
> 
> My OS is Linux (Debian) and I have Python installed and running
> correctly with python-numeric-ext (or so it seems). I have managed to
> build the cclib package after uncompressing but it fails to install. The
> error states that it is an invalid Python installation:
> 
> unable to open /usr/lib/python2.3/config/Makefile
> 
> In fact the directory "config" and file "Makefile" are missing
> 
> it seems that Debian relies on Python can I safely remove python and
> reinstall it without losing my Linux installation?
> 
> TIA
> 
> Ian
> 
> -------------------------------------------------------------------------
> Take Surveys. Earn Cash. Influence the Future of IT
> Join SourceForge.net's Techsay panel and you'll get the chance to share your
> opinions on IT & business topics through brief surveys -- and earn cash
> http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV
> _______________________________________________
> cclib-users mailing list
> ccl...@li...
> https://lists.sourceforge.net/lists/listinfo/cclib-users

[cclib-users] installing cclib with debian

[Ian H. <ho...@ce...>]

Dear cclibers,

My OS is Linux (Debian) and I have Python installed and running
correctly with python-numeric-ext (or so it seems). I have managed to
build the cclib package after uncompressing but it fails to install. The
error states that it is an invalid Python installation:

unable to open /usr/lib/python2.3/config/Makefile

In fact the directory "config" and file "Makefile" are missing

it seems that Debian relies on Python can I safely remove python and
reinstall it without losing my Linux installation?

TIA

Ian

[cclib-users] ANNOUNCE: cclib-0.5 available

[Noel O'B. <noe...@ma...>]

cclib 0.5 is now available for download from http://cclib.sf.net.

cclib is an open source library, written in Python, for parsing and
interpreting the results of computational chemistry packages. It
currently parses output files from ADF, GAMESS (US), Gaussian, and PC
GAMESS. (Support for Jaguar and GAMESS UK is being added.)

Among other data, cclib extracts:

    * coordinates
    * atomic orbital information
    * molecular orbital information
    * information on vibrational modes
    * the results of a TD-DFT calculation 

(For a complete list see
http://cclib.sf.net/wiki/index.php/Parsed_Data).

cclib also provides some calculation methods for interpreting some
electronic properties of molecules using analyses such as:

    * Mulliken population analysis
    * Overlap population analysis
    * Calculation of Mayer's bond orders. 

For information on how to use cclib, see
      http://cclib.sf.net/wiki/index.php/Using_cclib.

If you need help, find a bug, want new features or have any questions,
please send an email to our mailing list:
	https://lists.sourceforge.net/lists/listinfo/cclib-users

Regards,

 The cclib development team

Re: [cclib-users] [PyMOL] ANN: release of cclib, Python parsers for comp chem

[Noel O'B. <no...@ca...>]

Dear Warren,

We are are happy to move cclib to the LGPL if it means that PyMOL will
be able to distribute cclib bundled-in.

First of all, you touched on this in your original email but I would
appreciate if you could spell out for me exactly why moving to LGPL is
necessary for us in this case.

If you've looked at our web page, and specifically
http://cclib.sourceforge.net/wiki/index.php/Parsed_Data, you can see
that we extract a number of different pieces of information from log
files. Is there something missing that your users would want?

cclib currently requires Numeric. How does this square with PyMOL's
dependencies? It says in INSTALL that "Numerical Python" is optional.

Regards,
 Noel

(Could we continue this thread on the cclib users mailing list as I'd
like to have a record of whatever decisions we make.)

[cclib-users] ANN: cclib-0.5b released

[Noel O'B. <no...@ca...>]

cclib 0.5b is now available for download from http://cclib.sf.net.

cclib is an open source library, written in Python, for parsing and
interpreting
the results of computational chemistry packages. It currently parses
output
files from ADF, GAMESS (US), Gaussian, and PC GAMESS. (Support for
Jaguar and
GAMESS UK is being added.)

Among other data, cclib extracts:

    * coordinates
    * atomic orbital information
    * molecular orbital information
    * information on vibrational modes
    * the results of a TD-DFT calculation

(For a complete list see
http://cclib.sf.net/wiki/index.php/Parsed_Data).

cclib also provides some calculation methods for interpreting some
electronic
properties of molecules using analyses such as:

    * Mulliken population analysis
    * Overlap population analysis
    * Calculation of Mayer's bond orders.

For information on how to use cclib, see
      http://cclib.sf.net/wiki/index.php/Using_cclib.

If you need help, find a bug, want new features or have any questions,
please
send an email to our mailing list:
        https://lists.sourceforge.net/lists/listinfo/cclib-users

Regards,

 The cclib development team

[cclib-users] First message

[Noel O'B. <no...@ca...>]

Hello everyone,

This is a test message to make sure that everything is set up correctly.

Regards,
 Noel