ccwatcher - a computational chemistry monitoring application
Latest stable version: 1.1.1.
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What is ccwatcher?
ccwatcher monitors the progress of computational chemistry calculations during their runtime. It parses important output and plots SCF energies. ccwatcher is highly platform-independent thanks to Python and the Qt Toolkit.
Features are:
Supports most comp. chem. programs via cclib
Qt GUI and CLI interface
Platform independent
Check out the screenshots section for some visual impressions.
Please mind that ccwatcher is still in beta state, and, even more serious ;-) , I'm a total programming newbie. So, any feedback is appreciated, but please be gentle...
Why ccwatcher instead of ...?
Yes, there are programs similar to ccwatcher. Look at Gausssum and QMForge for example. However, all three have different usability goals:
CCWatcher seems to be the only application that can monitor calculations on runtime.
QMForge and GaussSum try to read and display detailed information including 3D molecule rendering.
CCWatcher is meant to be lightweight and small, plus it has the unique capability to run either on command line or with GUI, based on your choice.
All three programs use cclib as a backend, but ccwatcher has additional routines for all widely-used computational chemistry packages. For molecule inspection it will use the great Avogadro application, since this is much better than anything I could code myself - ever.
License
Because only free software is good software, ccwatcher is placed under the GPL. That means you can download, use, modify and redistribute it for free, amongst other freedoms. Licensing of material other than code (icons etc.) can be found in the license.txt file of the package, but be assured everything follows an open-content philosophy.
Documentation
Because ccwatcher is still young, there's not too much. Read it here online or look at the files in the "doc" folder of your installation (you could use the online accessto my mercurial trunk to look at them, too).
Development and Bug reporting
I'd be happy if you'd like to help improve ccwatcher. Please report bugs and whishes to the sourceforge tracker. If you think a translation is necessary, contact me.
If you own an Apple Mac Operating System, It would be great if you could give me information on ccwatcher running on that OS, as I haven't had any chance to test this. Thanks!
The latest (unstable!) ccwatcher version can always be acquired via my mercurial trunk - just "hg clone http://ccwatcher.hg.sourceforge.net:8000/hgroot/ccwatcher/ccwatcher" if you have Mercurial installed.
If you'd like to contribute code, you are of course very welcome. ccwatcher is pure python and small, so it's easy to start - and there are "junior jobs" if you're a newbie. If you're a C(++) programmer or a good coder, or if you are an artist or chemist please also consider contributing to more important projects like:
Avogadro |
cclib |
openbabel |
kalzium |
Contact
Please use the means of communication given at the sourceforge project page. If that is for some reason not possible, try xaverxn AT users.sourceforge.net .
This website is (c) Copyright 2010-2011 Xaver Wurzenberger. It was optimized for Firefox 3 at high screen resolutions. It is heavily inspired by the website of the KDE application Kile website. It uses icons from David Vignoni's "Nuvola" KDE3 icon set, which have been placed under the LGPL. I hereby put the rest of the material, as far as I can legally do so, under the cc-by-sa 3 license. Last modified on 2012-04-03, given I haven't forgotten to update these numbers.
