From owner-chemistry-: at :-ccl.net Mon Jan 14 02:27:00 2013
From: "Joan Torras joan.torras . upc.edu" <owner-chemistry-#-server.ccl.net>
To: CCL
Subject: CCL:G: Software announcement: Release of PUPIL 2.0
Message-Id: <-48064-130113184417-18147-u/SviVEq4LXYSem0EN+Gaw-#-server.ccl.net>
X-Original-From: Joan Torras <joan.torras*upc.edu>
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Date: Mon, 14 Jan 2013 00:44:03 +0100
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Sent to CCL by: Joan Torras [joan.torras=upc.edu]
We are pleased to announce the release of PUPIL 2.0.

PUPIL (Program for User Package Interface and Linking), is a software
environment that allows users and developers to link quickly and
efficiently together multiple pieces of software in a fully automated
multi-scale simulation.

      * Graphic User Interface to build the main simulation input file.
      * Simulation Manager to lead the multi-scale simulation between 
different Calculation Units.
      * Interface with Amber v10, v11 and v12
      * Interface with DL_CLASS v1.9 (DL_POLY)
      * Interface with Gaussian03 and 09
      * Interface with deMon2k
      * Interface with NWChem
      * Interface with Siesta v3.1 (Start/Stop and CycleQM behaviors)
      * Interface with mndo97 (Start/Stop QM role behaviors)
      * stubMD. Stub program for interface sample and testing playing a 
Molecular Dynamics Calculation Unit role.
      * stubQM. Stub program for interface sample and testing, playing a 
Cycle Quantum Mechanics Calculation Unit role.
      * stubDI. Stub program for interface sample and testing,playing an 
external Domain Identifier Calculation Unit role.

New Features:

     * New user-friendly interface of partitioning rules dialogue
     * New Fixed link-pair rule has been added to the partitioning rules.
     * "Load/Save" feature in partitioning rules.
     * Partitioning rules are evaluated at each simulation step only 
when distance-based partitioning rules are required.

For full details of PUPIL's features and capabilities, visit our web page:

http://pupil.sourceforge.net/


     The PUPIL Team.