Cranfield University

Computer Teaching Suite (room 252), Whittle Building (building 52), College Road, Cranfield, MK43 0AL
Jul 21-23, 2014
9:30 am - 5:00 pm

Software Carpentry boot camp and Introduction to Scientific Programming in Python

ARCHER, the UK's new national supercomputing service, offers training in software development and high-performance computing to scientists and researchers across the UK. As part of our training service we are running a 3 day Software Carpentry boot camp and Introduction to Scientific Programming in Python.

Software Carpentry boot camps help researchers become more productive by teaching software development skills that enable more to be done, in less time, and with less pain. We will cover skills including version control, task automation, good programming practice and automated testing. These are skills that, in an ideal world, researchers would master before tackling anything with "cloud" or "peta" or "HPC" in their name, skills that enable researchers to optimise their time and provide them with a secure basis to optimise and parallelise their code.

Our Introduction to Scientific Programming in Python, will provide an introduction to Python on ARCHER. We will introduce Python's capabilities for scientific computing, in particular the Cython, mpi4py, NumPy, SciPy and matplotlib Python libraries. We will also introduce how to interface Python with C and Fortran codes.

This course is being run by EPCC, as part of ARCHER, and Cranfield University. The course is in collaboration with EPCC's PRACE Advanced Training Centre (PATC), and Software Carpentry, a Mozilla Science Lab initiative.

Instructors: Mike Jackson, Andrew Turner, Arno Proeme

Who: The course is aimed at graduate students, post-docs and other researchers. You must have some experience of writing code or scripts and be familiar with programming concepts including conditionals, loops, arrays and functions. You should also be comfortable with using the bash shell. For an introduction to the shell, please see, for example, Software Carpentry's lessons on The Unix Shell.

Where: Computer Teaching Suite (room 252), Whittle Building (building 52), College Road, Cranfield, MK43 0AL.

Requirements: The course will be hands-on, and you are encouraged to bring your own laptop (you'll be asked to install some software before you arrive). Alternatively, PCs will provided for use.


Registration

To register, or to get more information, please, visit the ARCHER training page.


Schedule

Monday 21st July:

Tuesday 22nd July: Wednesday 23rd July: Refreshments and lunches will be provided on all three days.

Setup

To participate in the bootcamp, you will need working copies of the software described below (alternatively, PCs will be available on the day). Please make sure to install everything (or at least to download the installers) before the start of your bootcamp.

Overview

Editor

When you're writing code, it's nice to have a text editor that is optimized for writing code, with features like automatic color-coding of key words. The default text editor on Mac OS X and Linux is usually set to Vim, which is not famous for being intuitive. if you accidentally find yourself stuck in it, try typing the escape key, followed by ':q!' (colon, lower-case 'q', exclamation mark), then hitting Return to return to the shell.

The Bash Shell

Bash is a commonly-used shell. Using a shell gives you more power to do more tasks more quickly with your computer.

Git

Git is a state-of-the-art version control system. It lets you track who made changes to what when and has options for easily updating a shared or public version of your code on github.com.

Python

Python is becoming very popular in scientific computing, and it's a great language for teaching general programming concepts due to its easy-to-read syntax. We teach with Python version 2.7, since it is still the most widely used. Installing all the scientific packages for Python individually can be a bit difficult, so we recommend an all-in-one installer.

Make

Originally invented to manage compilation of programs written in languages like C, Make can be used to automatically update any set of files that depend on another set of files. This makes it a good solution for many data analysis and data management problems. While there are many build tools now in existence (e.g. ANT and CMake) they share the same fundamental concepts as Make.

Windows

Python

  • Download and install Anaconda CE.
  • Use all of the defaults for installation except make sure to check Make Anaconda the default Python.

Git Bash

Install Git for Windows by download and running the installer. This will provide you with both Git and Bash in the Git Bash program.

Software Carpentry Installer

This installer requires an active internet connection

After installing Python and Git Bash:

  • Download the installer.
  • If the file opens directly in the browser select File→Save Page As to download it to your computer.
  • Double click on the file to run it.

Editor

nano is the editor installed by the Software Carpentry Installer, it is a basic editor integrated into the lesson material.

Notepad++ is a popular free code editor for Windows. Be aware that you must add its installation directory to your system path in order to launch it from the command line (or have other tools like Git launch it for you). Please ask your instructor to help you do this.

Make

Once you have installed Git Bash you can install Make by:

  • Download make.exe from here
  • Place it in the bin directory where you installed Git Bash e.g. C:\Program Files (x86)\Git\bin.
  • To test: open a Git Bash window, type make, and press Enter.
  • You should see the following message
    make: *** No targets specified and no makefile found. Stop.
    This means that Make was successfully installed. Otherwise, you'll see this error message:
    bash: make: command not found

Mac OS X

Bash

The default shell in all versions of Mac OS X is bash, so no need to install anything. You access bash from the Terminal (found in /Applications/Utilities). You may want to keep Terminal in your dock for this workshop.

Editor

We recommend Text Wrangler or Sublime Text. In a pinch, you can use nano, which should be pre-installed.

Git

Install Git for Mac by downloading and running the installer. For older versions of OS X (10.5-10.7) use the most recent available installer available here. Use the Leopard installer for 10.5 and the Snow Leopard installer for 10.6-10.7.

Python

  • Download and install Anaconda CE.
  • Use all of the defaults for installation except make sure to check Make Anaconda the default Python.

Make

If you do not already have access to make from within your shell, you will need to install XCode (which is free, but over a gigabyte to download).

  • Go to the Apple app store
  • Search for XCode
  • Click Free
  • Click Install App

Once XCode has installed:

  • Click Applications
  • Click XCode
  • Select XCode→Preferences...
  • Click Downloads
  • Select Command Line Tools
  • Click Install

You will now be able to run make within your shell.

Linux

Bash

The default shell is usually bash, but if your machine is set up differently you can run it by opening a terminal and typing bash. There is no need to install anything.

Git

If Git is not already available on your machine you can try to install it via your distro's package manager (e.g. apt-get or yum).

Editor

Kate is one option for Linux users. In a pinch, you can use nano, which should be pre-installed.

Make

Make is a standard tool on Linux systems and should already be available.

Python

We recommend the all-in-one scientific Python installer Anaconda. (Installation requires using the shell and if you aren't comfortable doing the installation yourself just download the installer and we'll help you at the boot camp.)

  1. Download the installer that matches your operating system and save it in your home folder.
  2. Open a terminal window.
  3. Type
    bash Anaconda-
    and then press tab. The name of the file you just downloaded should appear.
  4. Press enter. You will follow the text-only prompts. When there is a colon at the bottom of the screen press the down arrow to move down through the text. Type yes and press enter to approve the license. Press enter to approve the default location for the files. Type yes and press enter to prepend Anaconda to your PATH (this makes the Anaconda distribution the default Python).

Miscellaneous

Virtual Machine

Some instructors prefer to have learners use a virtual machine (VM) rather than install software on their own computers. If your instructors have chosen to do this, please:

  1. Install VirtualBox.
  2. Download our VM image. Warning: this file is 1.7 GByte, so please download it before coming to your bootcamp.
  3. Load the VM into VirtualBox by selecting "Import Appliance" and loading the .ova file.
  4. Once the VM has started, you can start using the bash shell by double-clicking on the LXTerminal icon.
  5. The keyboard layout is by default the US. For a UK keyboard layout, start a bash shell and run:
    setxkbmap -layout gb

Check your setup

To test you have everything, download the following Python scripts and run them within your bash shell:

For example

python swc-installation-test-1.py
python swc-installation-test-2.py

Useful links

Course materials:

Software Carpentry online lessions:

Git:

Python:

Training:

Papers:

Wilson G, Aruliah DA, Brown CT, Chue Hong NP, Davis M, et al. (2014) Best Practices for Scientific Computing. PLoS Biol 12(1): e1001745. doi:10.1371/journal.pbio.1001745.

Sandve GK, Nekrutenko A, Taylor J, Hovig E (2013) Ten Simple Rules for Reproducible Computational Research. PLoS Comput Biol 9(10): e1003285. doi:10.1371/journal.pcbi.1003285.

Noble WS (2009) A Quick Guide to Organizing Computational Biology Projects. PLoS Comput Biol 5(7): e1000424. doi:10.1371/journal.pcbi.1000424.

Ram K (2013) "git can facilitate greater reproducibility and increased transparency in science", Source Code for Biology and Medicine 2013, 8:7 doi:10.1186/1751-0473-8-7.

Glass, R. (2002) Facts and Fallacies of Software Engineering, Addison-Wesley, 2002. (PDF).