cclib-devel Mailing List for cclib

Hello cclib users and devs,

On behalf of the cclib development team, we are pleased to announce the
release of cclib 1.4, which is now available for download from
http://cclib.github.io. This is a major update to version 1.3.1 that
includes new parsers and attributes, as well as many bug fixes and small
improvements.

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, DALTON, Firefly, GAMESS (US), GAMESS-UK,
Gaussian, Jaguar, Molpro, NWChem, ORCA, Psi and QChem.

Among other data, cclib extracts:
    * coordinates and energies
    * information about geometry optimization
    * atomic orbital information
    * molecular orbital information
    * information on vibrational modes
    * the results of a TD-DFT calculation
    * charges and mutlipole moments
(For a complete list see http://cclib.github.io/data.html).

cclib also provides some calculation methods for interpreting the
electronic properties of molecules using analyses such as:
    * Mulliken and Lowdin population analyses
    * Overlap population analysis
    * Calculation of Mayer's bond orders.
(For a complete list see http://cclib.github.io/methods.html).

For information on how to use cclib, see
    http://cclib.github.io/tutorial.html

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 your published work uses cclib, please support its development by citing
the following article:
    N. M. O'Boyle, A. L. Tenderholt, K. M. Langner, cclib: a library for
package-independent computational chemistry algorithms, J. Comp. Chem. 29
(5), 839-845 (2008)
You can also specifically reference this version of cclib as:
    Eric Berquist, Karol M. Langner, Noel M. O'Boyle, and Adam L.
Tenderholt. Release of cclib version 1.4. 2016.
http://dx.doi.org/10.5281/zenodo.50324

Regards,
The cclib development team

———

Summary of changes since cclib 1.3.1:
    * New parser: cclib can now parse DALTON files
    * New parser: cclib can now parse ORCA files
    * New attribute optstatus for status during geometry optimizations and
scans
    * Improvements to the unit test and regression suites
    * Support for Python 3.5
    * Many bugfixes and patches thanks to Sagar Gaur, mwykes, Martin Peeks
and others

Thank you for the introduction Karol, I am ecstatic that my project
proposal was selected.

Let me introduce myself to the group.:
My name is Sanjeed Schamnad, I am a final year undergraduate student
majoring in Chemistry and Computer Science at Birla Institute of Technology
and Science - Pilani, India. For the majority of my undergraduate studies,
my areas of interest were in the DFT study of selenium containing
compounds.

As part of project proposal, I plan to incorporate the cclib package with
Avogadro-2 by means of the Chemical JSON format. I shall be asking for help
here when the need arises :)

On Sat, Apr 23, 2016 at 2:31 AM, Karol Langner <kar...@gm...>
wrote:

> Reposting from Avogadro-devel...
>
> cclib is part of OpenChemistry, and Sanjeed's project to tighten
> integration with Avogadro was one of the three selected. Specifically, he
> will be working on transport between cclib and Avogadro using CJSON.
> Congrats!
>
> ---------- Forwarded message ----------
> From: Geoffrey Hutchison <ge...@pi...>
> Date: Fri, Apr 22, 2016 at 12:24 PM
> Subject: [Avogadro-devel] Google Summer of Code 2016
> To: Avogadro-devel Devel <avo...@li...>
>
>
> Avogadro and Open Chemistry are part of Google Summer of Code 2016. I
> would like to congratulate Reinis, Patrick, and Sanjeed for 3 excellent
> project proposals:
>
> https://summerofcode.withgoogle.com/organizations/6290185763422208/
>
> * Reinis Danne - Python scripting support for Avogadro 2
> * Patrick Avery - Materials science advances for Avogadro 2
> * Sanjeed Schamnad - Integration of cclib using Chemical JSON
>
> I think I speak for everyone that we’re excited to see more progress on
> Avogadro 2 this summer - and hopefully the first official release of
> Avogadro 2.0 this fall.
>
> -Geoff
>
> ------------------------------------------------------------------------------
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> _______________________________________________
> Avogadro-devel mailing list
> Avo...@li...
> https://lists.sourceforge.net/lists/listinfo/avogadro-devel
>
>
>
> ------------------------------------------------------------------------------
> Find and fix application performance issues faster with Applications
> Manager
> Applications Manager provides deep performance insights into multiple
> tiers of
> your business applications. It resolves application problems quickly and
> reduces your MTTR. Get your free trial!
> https://ad.doubleclick.net/ddm/clk/302982198;130105516;z
> _______________________________________________
> cclib-devel mailing list
> ccl...@li...
> https://lists.sourceforge.net/lists/listinfo/cclib-devel
>
>


-- 
*Sanjeed Schamnad*
2011-2016
M.Sc.(Hons.) Chemistry
B.E. (Hons.) Computer Science


*Birla Institute of Technology & Science,* Pilani
Pilani Campus, Rajasthan 333 031, INDIA

Reposting from Avogadro-devel...

cclib is part of OpenChemistry, and Sanjeed's project to tighten
integration with Avogadro was one of the three selected. Specifically, he
will be working on transport between cclib and Avogadro using CJSON.
Congrats!

---------- Forwarded message ----------
From: Geoffrey Hutchison <ge...@pi...>
Date: Fri, Apr 22, 2016 at 12:24 PM
Subject: [Avogadro-devel] Google Summer of Code 2016
To: Avogadro-devel Devel <avo...@li...>


Avogadro and Open Chemistry are part of Google Summer of Code 2016. I would
like to congratulate Reinis, Patrick, and Sanjeed for 3 excellent project
proposals:

https://summerofcode.withgoogle.com/organizations/6290185763422208/

* Reinis Danne - Python scripting support for Avogadro 2
* Patrick Avery - Materials science advances for Avogadro 2
* Sanjeed Schamnad - Integration of cclib using Chemical JSON

I think I speak for everyone that we’re excited to see more progress on
Avogadro 2 this summer - and hopefully the first official release of
Avogadro 2.0 this fall.

-Geoff
------------------------------------------------------------------------------
Find and fix application performance issues faster with Applications Manager
Applications Manager provides deep performance insights into multiple tiers
of
your business applications. It resolves application problems quickly and
reduces your MTTR. Get your free trial!
https://ad.doubleclick.net/ddm/clk/302982198;130105516;z
_______________________________________________
Avogadro-devel mailing list
Avo...@li...
https://lists.sourceforge.net/lists/listinfo/avogadro-devel

Hello Sanjeed,

I saw your PR and will take a look at it soon. Sorry for not getting to it
earlier.

Karol

On Sat, Apr 9, 2016 at 10:44 PM, Sanjeed Schamnad <san...@gm...>
wrote:

> Dear cclib developers,
>
> My name is Sanjeed Schamnad,  I am a final year student at BITS-Pilani,
> Pilani campus, India. I am currently interning with Amazon-Bangalore.
>
> I've been utilizing cclib for the past 1 month and have written an
> examples section for the cclib Documentation. I have written a few examples
> of utilizing ccget and ccwrite using a Benzeneselenol.out (G09) file which
> I used during my graduate Thesis. I have submitted a pull request here
> <." rel="nofollow">https://github.com/cclib/cclib.github.io/pull/14>. I have also updated
> the parent thread <" rel="nofollow">https://github.com/cclib/cclib.github.io/issues/6> with
> an update.
>
> It would be helpful if you could take a look at the request and suggest
> any changes that I might have to do.
>
> Presently I am working on a few examples where the script is used in
> larger python programs. Will submit another pull request once that is
> complete.
>
> --
> *Sanjeed Schamnad*
> 2011-2016
> M.Sc.(Hons.) Chemistry
> B.E. (Hons.) Computer Science
>
>
> *Birla Institute of Technology & Science,* Pilani
> Pilani Campus, Rajasthan 333 031, INDIA
>
>
> ------------------------------------------------------------------------------
> Find and fix application performance issues faster with Applications
> Manager
> Applications Manager provides deep performance insights into multiple
> tiers of
> your business applications. It resolves application problems quickly and
> reduces your MTTR. Get your free trial! http://pubads.g.doubleclick.net/
> gampad/clk?id=1444514301&iu=/ca-pub-7940484522588532
> _______________________________________________
> cclib-devel mailing list
> ccl...@li...
> https://lists.sourceforge.net/lists/listinfo/cclib-devel
>
>

Dear cclib developers,

My name is Sanjeed Schamnad,  I am a final year student at BITS-Pilani,
Pilani campus, India. I am currently interning with Amazon-Bangalore.

I've been utilizing cclib for the past 1 month and have written an examples
section for the cclib Documentation. I have written a few examples of
utilizing ccget and ccwrite using a Benzeneselenol.out (G09) file which I
used during my graduate Thesis. I have submitted a pull request here
<." rel="nofollow">https://github.com/cclib/cclib.github.io/pull/14>. I have also
updated the parent
thread <" rel="nofollow">https://github.com/cclib/cclib.github.io/issues/6> with an update.

It would be helpful if you could take a look at the request and suggest any
changes that I might have to do.

Presently I am working on a few examples where the script is used in larger
python programs. Will submit another pull request once that is complete.

-- 
*Sanjeed Schamnad*
2011-2016
M.Sc.(Hons.) Chemistry
B.E. (Hons.) Computer Science


*Birla Institute of Technology & Science,* Pilani
Pilani Campus, Rajasthan 333 031, INDIA