Noel O'Blog

I'm always looking for ways to free up time on the webs, and my New Year's resolution is to avoid reading all Top N lists. These ubi...

I've checked in the first results from the speed test : ERKALE , an open-source QM package by Susi Lehtola . You can find full details a...

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...