Archive for October, 2005

Open Sourcing Gaussian

28 October, 2005

There’s been a lot of noise on the CCL (Computational Chemistry List) recently regarding the  gaussian program package. Gaussian is a general quantum chemistry package that allows you to perform many different types of calculations in pretty much a black-box fashion. A couple of people on the list were getting a bit upset about the number of gaussian techincal support questions arising, which should really be handled by Gaussian Inc themselves.

This discussion lead to “arguments” about whether Gaussian and computational chemistry programs in general should be open source, and that as US government funding goes into Gaussian then US taxpayers should be able to use the program for free (Mike Frisch later posted to the list effectively stating that there is very little US taxpayers money going into Gaussian (except via the purchase of licenses of course) and convinced at least me of their current funding situation). What some people failed to realise is that Gaussian is in fact open source (if you purchase the correct license) and they are making a fudamental mistake of confusing free and open source software!

Whilst having free access to the Gaussian source code with submit access to a version control system would be of benefit (at the very least in money terms) to many people working in this field, what benefits are there for Gaussian Inc in doing this? If the FOSS model is such a good idea for a computational chemistry package, why hasn’t there been a collaboration of theoretical chemists across the globe on such a project from scratch? Perhaps we’re too busy deriving and implementing new features (or applying them to new situations) to bother with writing code that needs to do everything (and needs to do it efficiently). Is there enough people out there able to code well enough (and to be interested in technical support, writing documentation, fixing bugs, etc.) for such a project to happen? Would anyone be able to get funding to create such a project?

I see a lot of people moaning about Gaussian, and asking for a GPL or BSD licensed code. What I don’t see is anyone bothering to invest their time and effort into creating such a package, “put your money where your mouth is”.



28 October, 2005

I started trialing a new web browser today, it goes by the name of Flock. It’s currently only a developer preview at version 0.5pre, so it’s not for the faint of heart – it is however built on firefox so it’s not a complete mess.

One of the more interesting features is that it uses to store your bookmarks/favourite internet sites on the web. This means that you can access your favourites from anywhere in the world (note. is available without using flock, but flock exclusively uses it for bookmarking). A couple of other items of note are:

  • RSS feed support built into the favourites system
  • Aggregation of your RSS feeds into a single page
  • Built in blog editor (works with wordpress)
  • Many blogging tools
  • Blog about Flickr pictures

I guess your average ma and pa web user probably isn’t going to care about these features (and are they all that different to whats already available as Firefox extensions?), but I’m willing to give it a go…. At least for a short while 😉

Let me know if you try it and what you think.

Beginning of the end

28 October, 2005

I’ve finally done it, I’ve started a blog! This is something that I’ve been intending to do for a little while and whilst waiting for a large job to finish on my computer I decided to get on with it!!

Generally I’m going to cover items that are of interest to me (d’uh), so that should probably include Quantum Chemistry, general computer geek topics and some random posts about whatever has my attention at the time.

I should probably get on with writing something interesting then….