Noel O'Blog

Recently I had to quickly come up with Python code that found the longest path through a weighted DAG (directed acylic graph). This particul...

I've just been using GNU parallel for the first time. It makes running jobs over multiple CPUs trivial. In the past, if I had a large...

There's been a longstanding problem with the 2d layout in Open Babel. When support for correct layout of cis/trans stereo was added, it ...

GaussSum is a GUI that can monitor the progress of comp chem calculations and also calculate predicted spectra for comparison with experi...

Like a perfect alignment of stars, the Teach-Discover-Treat initiative touches on several areas of interest of mine. Its aim is to encourage...

This is a summary of my blog post. It will begin with an introduction. After this, I will present the meat of it. I will then surprise you b...

Ever wondered which quantum chemistry package is fastest? No? Well you're not alone - I can't find anywhere on the webs a comparison...