From owner-chemistry@ccl.net Sun Mar 9 16:31:00 2014 From: "Guenter Grethe ggrethe|a|att.net" To: CCL Subject: CCL: CINF-RSC Scholarships deadline change Message-Id: <-49824-140309143812-10078-g+bOJAsHUFZje39bJoPcpg=server.ccl.net> X-Original-From: "Guenter Grethe" Date: Sun, 9 Mar 2014 14:38:11 -0400 Sent to CCL by: "Guenter Grethe" [ggrethe ~~ att.net] Note: The deadline for abstract submission has changed to March 24! 2014 CINF Scholarship for Scientific Excellence Sponsored by the Royal Society of Chemistry The scholarship program of the Division of Chemical Information (CINF) of the American Chemical Society (ACS) funded by the Royal Society of Chemistry (RSC) is designed to reward graduate and postdoctoral students in chemical information and related sciences for scientific excellence and to foster their involvement in CINF. Up to four scholarships valued at $1,000 each will be presented at the 248th ACS National Meeting in San Francisco, CA, August 10 August 14, 2014. Applicants must be enrolled at a certified college or university, and they will present a poster during the Welcoming Reception of the Division on Sunday evening at the National Meeting. Additionally, they will have the option to also show their poster at the Sci-Mix session on Monday night. Abstracts for the poster must be submitted electronically through PACS, the abstract submission system of ACS. To apply, please inform the Chair of the selection committee, Guenter Grethe at ggrethe%x%att.net that you are applying for a scholarship. Submit your abstract to http://abstracts.acs.org using your ACS ID. If you do not have an ACS ID, follow the registration instructions and submit your abstract in the CINF program for the session CINF Scholarship for Scientific Excellence. PACS will be open for abstract submissions from January 13 to March 24, 2014. Additionally, please send a 2,000-word abstract describing the work to be presented in electronic form to the Chair of the selection committee by June 20, 2014. Any questions related to applying for one of the scholarships should be directed to the same e-mail address. Winners will be chosen based on contents, presentation and relevance of the poster and they will be announced during the reception. The contents shall reflect upon the students work and describe research in the field of cheminformatics and related sciences. Guenter Grethe From owner-chemistry@ccl.net Sun Mar 9 17:21:01 2014 From: "Adam Tenderholt atenderholt||gmail.com" To: CCL Subject: CCL:G: Announcement of cclib 1.2b Message-Id: <-49825-140309171003-17643-+ybpW+XdPKBbkNKIEMN4BA{:}server.ccl.net> X-Original-From: Adam Tenderholt Content-Type: multipart/alternative; boundary=089e013a114ebc156c04f432e8e5 Date: Sun, 9 Mar 2014 14:09:35 -0700 MIME-Version: 1.0 Sent to CCL by: Adam Tenderholt [atenderholt(!)gmail.com] --089e013a114ebc156c04f432e8e5 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable On behalf of the cclib development team, I am pleased to announce the release of cclib 1.2b, which is now available for download from http://cclib.github.io. This beta version marks the first release to target Python 3, and includes several new features and bug fixes (see below). 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, Firefly, GAMESS (US), GAMESS-UK, Gaussian, Jaguar, Molpro and ORCA. 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 (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) Regards, The cclib development team ----- Major changes since cclib 1.1: * Move project to github * Transition to Python 3 (Python 2.7 will still work) * Add a multifile mode to ccget script * Extract vibrational displacements for ORCA * Extract natural atom charges for Gaussian (Fedor Zhuravlev) * Updated test file versions to ADF2013.01, GAMESS-US 2012, Gaussian09, Molpro 2012 and ORCA 3.0.1 * Many bugfixes, thanks to Scott McKechnie, Tamilmani S, Melchor Sanchez, Clyde Fare, Julien Id=E9 and Andrew Warden --089e013a114ebc156c04f432e8e5 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
On behalf of the cclib development team, I am pleased= to announce the release of cclib 1.2b, which is now available for download= from http://cclib.github.io. This b= eta version marks the first release to target Python 3, and includes severa= l new features and bug fixes (see below).

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, Firefly, GAMESS (US), GAMESS-UK,= Gaussian, Jaguar, Molpro and ORCA.

Among other data, cclib extracts:

<= div>    * coordinates and energies
    * info= rmation about geometry optimization
    * atomic orbita= l information
    * molecular orbital information
    * information on vibrational modes
  &nbs= p; * the results of a TD-DFT calculation 

(Fo= r a complete list see http://c= clib.github.io/data.html).

cclib also provides some calculation methods for interp= reting 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
&nbs= p;     http://cc= lib.github.io/tutorial.html

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

If your publis= hed work uses cclib, please support its development by citing the following= article:
    N. M. O'Boyle, A. L. Tenderholt, K. M. Langner, ccli= b: a library for package-independent computational chemistry algorithms, J.= Comp. Chem. 29 (5), 839-845 (2008)

Regards,
=

The cclib development team

—&mdas= h;-

Major changes since cclib 1.1:

<= /div>
    * Move project to github
    * = Transition to Python 3 (Python 2.7 will still work)
    * Add a multifile mode to ccget script
  =   * Extract vibrational displacements for ORCA
   = * Extract natural atom charges for Gaussian (Fedor Zhuravlev)
&n= bsp;   * Updated test file versions to ADF2013.01, GAMESS-US 2012, Gau= ssian09, Molpro 2012 and ORCA 3.0.1
    * Many bugfixes, thanks to Scott McKechnie, Tamilmani S,= Melchor Sanchez, Clyde Fare, Julien Id=E9 and Andrew Warden

=
--089e013a114ebc156c04f432e8e5--