pythoninchemistry

The reproducibility of scientific data analysis has become an interesting topic recently, a quick google search reveals numerous MOOCs, blogs, and articles talking about the importance, and lack, of reproducible analysis. The figure

After the introduction to molecular dynamics in week 1, the students were unleased on their own mini-research project - investigating the transport properties of CaF2. In this exercise, we wanted the students to

A few months ago, I volunteered, along with Andrew McCluskey to rewrite the third-year computational chemistry lab module at the University of Bath. At the time, Andrew had just published his summer procrastination

A friend runs a blog which discusses the use of small-angle scattering (which is also a major area of work for myself). However, today he posted a blog discussing the minimum concentration of

One of the most common reasons for using Python over other languages, like C or Fortran is the huge number of packages (or libraries or modules) that are available (see my favourite xkcd

One of the most common reasons for using Python for data analysis is the easy access to good-looking plots, via matplotlib. I have used Python for plotting data for many years now, reaching

While teaching Python for data analysis in the first- and second-year computational labs in Bath, one of the most common questions I receive from students can be answered with this simple response: “Please

Andrew has developed a small teaching utility designed to introduce students to molecular dynamics. He is currently in the process of trying to develop some example applications in the form of laboratory exercises.

This year I was invited to take part in the ISIS Neutron Training Course, a introductory course for neutron scattering scientists. The aim of our session was to introduce molecular dynamics and show

A lot of the expressions that describe chemical phenomena involve physical constants, such as the speed of light, \(c\), Avogardo’s constant, \(N_A\), Planck’s constant, \(h\), and the Boltzmann constant, \(k_B\). When working with

Although it is possible to run all of the pre-build resources on this site through the Binder utility (meaning that they are run on an external compute resources). You may want to try

This notebook follows on from the functions notebook. The aim here is to show the utility of loop in Python. Again I am aiming to use examples from chemistry related problems, but occasionally

Functions are a fundamental aspect of many programming languages. They allow a programmer to both simplify their code by hiding away many lines of code into a single line, while reducing the amount

On the surface this notebook simply exemplfies the use of the np.argmax and np.amax functions, however it also includes a series of other delights: in addition to using scipy.constants and matplotlib, it shows