pythoninchemistry pythoninchemistry

introducing Python to chemistry students

  • About
  • getting started
  • pylj
  • hackathon
  • modules
Applications

Reproducible Analysis

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

Andrew McCluskey
Teaching

Advanced Practical Chemistry - Part II

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

Adam Symington
Teaching

Advanced Practical Chemistry - Part I

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

Adam Symington
Applications

Python > Excel

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

Andrew McCluskey
Basics

Import Anything

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

Andrew McCluskey
Basics

Making Pretty Plots

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

Andrew McCluskey
Basics

Errors and Debugging

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 McCluskey
Applications

pylj Launch

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.

Andrew McCluskey
Applications

Introduction to Molecular Dynamics for Neutron Scatters

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

Andrew McCluskey
Basics

Working with Physical Constants and Units

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

Benjamin Morgan
Basics

Running Jupyter Locally

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

Fiona Dickinson
Basics

Loops

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

Andrew McCluskey
Basics

Functions

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

Andrew McCluskey
Applications

Blackbody Radiation

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

Fiona Dickinson
pythoninchemistry © 2020
Latest Posts Twitter