Tools and practices for FAIR research software: All in One View

Content from Course introduction

Last updated on 2024-07-04 | Edit this page

Overview

Questions

What is open, reproducible and FAIR research?
Why are these practices important?

Objectives

After completing this episode, participants should be able to:

Understand the concept of open and reproducible research
Understand why these principles are of value in the research community

Jargon busting

Before we start with the course, below we cover the terminology and explain terms, phrases, and concepts associated with software development in reproducible research that we will use in this course.

Reproducibility - the ability to be reproduced or copied; the extent to which consistent results are obtained when an experiment is repeated (definition from Google’s English dictionary is provided by Oxford Languages)
Computational reproducibility - obtaining consistent results using the same input data, computational methods (code), and conditions of analysis; work that can be independently recreated from the same data and the same code (definition by the Turing Way’s “Guide to Reproducible Research”)
Reproducible research - the idea that scientific results should be documented in such a way that their deduction is fully transparent (definition from Wikipedia)
Open research - research that is openly accessible by others; concerned with making research more transparent, more collaborative, more wide-reaching, and more efficient (definition from Wikipedia)
FAIR - an acronym that stands for Findable, Accessible, Interoperable, and Reusable
Sustainable software development - software development practice that takes into account longevity and maintainability of code (e.g. beyond the lifetime of the project), environmental impact, societal responsibility and ethics in our software practices.

Computational reproducibility

In this course, we use the term “reproducibility” as a synonym for “computational reproducibility”.

What does open and reproducible research mean to you?

Think about the questions below. Your instructors may ask you to share your answers in a shared notes document and/or discuss them with other participants.

What do you understand by the words “open” and “reproducible” in the context of research?
How many people or groups can you list that might benefit from your work being open and reproducible?
How many times did you wish that someone else’s work you came across was more open or accessible to you? Can you provide some examples?

What is reproducible research?

The Turing Way’s “Guide to Reproducible Research” provides an excellent overview of definitions of “reproducibility” and “replicability” found in literature, and their different aspects and levels.

In this course, we adopt the Turing Way’s definitions:

Reproducible research: a result is reproducible when the same analysis steps performed on the same data consistently produce the same answer.
- For example, two different people drop a pen 10 times each and every time it falls to the floor. Or, we run the same code multiple times on different machines and each time it produces the same result.
Replicable research: a result is replicable when the same analysis performed on different data produces qualitatively similar answers.
- For example, instead of a pen, we drop a pencil, and it also falls to the floor. Or, we collect two different datasets as part of two different studies and run the same code over these datasets with the same result each time.
Robust research: a result is robust when the same data is subjected to different analysis workflows to answer the same research question and a qualitatively similar or identical answer is produced.
- For example, I lend you my pen and you drop it out the window, and it still falls to the floor. Or we run the same analysis implemented in both Python and R over the same data and it produces the same result.
Generalisable research: combining replicable and robust findings allow us to form generalisable results that are broadly applicable to different types of data or contexts.
- For example, everything we drop - falls, therefore gravity exists.

Four cartoon images depicting two researchers at two machines which take in data and output the same landscape image in 4 different ways. These visually describe the four scenarios listed above.

In this course we mainly address the aspect of reproducibility - i.e. enabling others to run our code to obtain the same results.

We can also further differentiate between:

Computational reproducibility: when detailed information is provided about code, software, hardware and implementation details.
Empirical reproducibility: when detailed information is provided about non-computational empirical scientific experiments and observations. In practice, this is enabled by making the data and details of how it was collected freely available.
Statistical reproducibility: when detailed information is provided, for example, about the choice of statistical tests, model parameters, and threshold values. This mostly relates to pre-registration of study design to prevent p-value hacking and other manipulations.

In this course, we are concerned with computational reproducibility, i.e. when the application of computer science and software engineering is used to aid solving research problems.

Why do reproducible research?

Scientific transparency and rigor are key factors in research. Scientific methodology and results need to be published openly and replicated and confirmed by several independent parties. However, research papers often lack the full details required for independent reproduction or replication. Many attempts at reproducing or replicating the results of scientific studies have failed in a variety of disciplines ranging from psychology (The Open Science Collaboration (2015)) to cancer sciences (Errington et al (2021)). These are called the reproducibility and replicability crises - ongoing methodological crises in which the results of many scientific studies are difficult or impossible to repeat.

Reproducible research is a practice that ensures that researchers can repeat the same analysis multiple times with the same results. It offers many benefits to those who practice it:

Reproducible research helps researchers remember how and why they performed specific tasks and analyses; this enables easier explanation of work to collaborators and reviewers.
Reproducible research enables researchers to quickly modify analyses and figures - this is often required at all stages of research and automating this process saves loads of time.
Reproducible research enables reusability of previously conducted tasks so that new projects that require the same or similar tasks become much easier and efficient by reusing or reconfiguring previous work.
Reproducible research supports researchers’ career development by facilitating the reuse and citation of all research outputs - including both code and data.
Reproducible research is a strong indicator of rigor, trustworthiness, and transparency in scientific research. This can increase the quality and speed of peer review, because reviewers can directly access the analytical process described in a manuscript. It increases the probability that errors are caught early on - by collaborators or during the peer-review process, helping alleviate the reproducibility crisis.

However, reproducible research often requires that researchers implement new practices and learn new tools. This course aims to teach some of these practices and tools pertaining to the use of software to conduct reproducible research.

Software in research and research software

Software is fundamental to modern research - some of it would even be impossible without software. From short, thrown-together temporary scripts written to help with day-to-day research tasks, through an abundance of complex data analysis spreadsheets, to the hundreds of software engineers and millions of lines of code behind international efforts such as the Large Hadron Collider, there are few areas of research where software does not have a fundamental role.

However, it is important to note that not all software that is used in research is “research software”. We define “research software” as software or code that is used to generate, process or analyse results of a research for publication. For example, software used to guide a telescope is not considered “research software”. On the other hand, formulas or macros in spreadsheets used to analyse data are considered “research code” as they are a form of computer programming that allow one to create, calculate, and change data sets in a number of different ways.

Quote: Research Software includes source code files, algorithms, scripts, computational workflows and executables that were created during the research process or for a research purpose. Software components (e.g., operating systems, libraries, dependencies, packages, scripts, etc.) that are used for research but were not created during or with a clear research intent should be considered software in research and not Research Software.

In the software survey conducted by the Software Sustainability Institute in 2014, 92% of researchers indicated they used some kind of software to aid or conduct their research. This was not limited to researchers from computational science (aka scientific computing), the “hard” sciences or to those involved in “traditional” uses of computing infrastructure such as running simulations or developing computational methods. The use of research software is ubiquitous and fairly even across all disciplines.

Research software is increasingly being developed - researchers do not just use “off the shelf” software and the majority of researchers develop their own. In order to be able to produce quality software that outputs correct and verifiable results and that can be reused over time - researchers require training. This course teaches good practises and reproducible working methods that are agnostic of a programming language (although we will use Python code in our examples) and aims to provide researchers with the tools and knowledge to feel confident when writing good quality and sustainable software to support their research. Typically, we think of such software as being FAIR.

In the rest of the course, we will explore what exactly we mean by “FAIR research software”, why it is important and what practices can help us along our “FAIRification” journey.

Acknowledgements and references

The content of this course borrows from or references various work.

Content from FAIR research software

Last updated on 2024-10-17 | Edit this page

Overview

Questions

What are FAIR research principles?
How do FAIR principles apply to software (and data)?

Objectives

After completing this episode, participants should be able to:

Explain the FAIR research principles in the context of research software and data
Explain why these principles are of value in the research community

Motivation

Think about the questions below. Your instructors may ask you to share your answers in a shared notes document and/or discuss them with other participants.

What motivated you to attend this course? Did you come by choice or were you advised to attend?
What do you hope to learn or change in your current research software practice? Describe how your knowledge, work or attitude may be different afterwards.

What is FAIR?

FAIR stands for Findable, Accessible, Interoperable, and Reusable and comprises a set of principles designed to increase the visibility and usefulness of your research to others. The FAIR data principles, first published in 2016, are widely known and applied today. Similar FAIR principles for software have now been defined too. In general, they mean:

Findable - software and its associated metadata must be easy to discover by humans and machines.
Accessible - in order to reuse software, the software and its metadata must be retrievable by standard protocols, free and legally usable.
Interoperable - when interacting with other software it must be done by exchanging data and/or metadata through standardised protocols and application programming interfaces (APIs).
Reusable - software should be usable (can be executed) and reusable (can be understood, modified, built upon, or incorporated into other software).

Each of the above principles can be achieved by a number of practices listed below. This is not an exact science, and by all means the list below is not exhaustive, but any of the practices that you employ in your research software workflow will bring you closer to the gold standard of fully reproducible research.

Findable

Create a description of your software to make it discoverable by search engines and other search tools
Use standards (such as CodeMeta) to describe interoperable metadata for your software (see [Research Software Metadata Guidelines][rsmg-1])
Place your software in a public software repository (and ideally register it in a [general-purpose or domain-specific software registry][software-registries])
Use a unique and persistent identifier (DOI) for your software (e.g. by depositing your code on Zenodo), which is also useful for citations - note that depositing your data/code on GitHub and similar software repositories may not be enough as they may change their open access model or disappear completely in the future, so archiving your code means it stands a better chance at being preserved

Accessible

Make sure people can obtain get a copy your software using standard communication protocols (e.g. HTTP, FTP, etc.)
The code and its description (metadata) has to be available even when the software is no longer actively developed (this includes earlier versions of the software)

Interoperable

Explain the functionality of your software and protocols for interaction with it
Use community-agreed standard formats for inputs and outputs of your software and its metadata (e.g. CodeMeta)
Communicate with other software and tools via standard protocols and APIs

Reusable

Document your software (including its functionality, how to install and run it) to make it more understandable by others who may wish to reuse or extend it
Follow best practices for software development, e.g. structure your code using common patterns and use coding conventions to make your code readable and understandable by people
Test your software and make sure it works on different platforms/operating systems
Give a licence to your software clearly stating how it can be reused
State how to cite your software, so people can give you credit when they reuse it

FAIR is a process, not a perfect metric

FAIR is not a binary metric - there is no such thing as “FAIR or”not FAIR”.

FAIR is not a perfect metric, nor does it provide a full and exhaustive software quality checklist. Software may be FAIR but still not very good in terms of its functionality.

FAIR is not meant to criticise or discredit work.

FAIR refers to the specific values of and describes a set of principles to aid open and reproducible research that can be a helpful guide for researchers who want to improve their practices (by helping them see where they are on the FAIR spectrum and help them on a journey to make their software more FAIR).

FAIR represented as as a 4-dimensional spectrum with 4 axes - findable, accessible, interoperable and reusable, image by the Netherlands eScience Center licensed under CC-BY 4.0

We are going to explore the above practices on an example software project we will be working on as part of this course.

Challenge

Think of a piece of software you use in your research - any computational tool used for data gathering, modelling & simulation, processing & visualising results or others. If you have a bit of code or software you wrote yourself, in any language, feel free to use that.

Think where on the FAIR spectrum it fits, using the following scale as a guide for each principle:

1 - requires loads of improvement
2 - on a good path, but improvements still needed
3 - decent, a few things could still be improved
4 - very good, only tiny things to improve upon
5 - excellent

Software and data used in this course

We are going to follow a fairly typical experience of a new PhD or postdoc joining a research group. They were emailed some data and analysis code bundled in a .zip archive and written by another group member who worked on similar things but has since left the group. They need to be able to install and run this code on their machine, check they can understand it and then adapt it to their own project.

As part of the setup for this course, you should have downloaded a .zip archive containing the software project the new research team member was given. Let’s unzip this archive and inspect its content in VS Code. The software project contains:

a JSON file (data.json) - a snippet of which is shown below - with data on extra-vehicular activities (EVAs or spacewalks) undertaken by astronauts and cosmonauts from 1965 to 2013 (data provided by NASA via its Open Data Portal)
a Python script (my code v2.py) containing some analysis.

The code in the Python script does some common research tasks:

Read in the data from the JSON file
Change the data from one data format to another and save to a file in the new format (CSV)
Perform some calculations to generate summary statistics about the data
Make a plot to visualise the data

Let’s have a critical look at this code and think about how FAIR this piece of software is.

Discussion

Look at our code in VS Code and compare this data and code to the software you chose earlier (or assess it on its own). Do you think it is Findable, Accessible, Interoperable and Reusable? Give it a score from 1 to 5 in each category, as in the previous exercise, and then we will discuss it together.

Give me a hint

Here are some questions to help you assess where on the FAIR spectrum the code is:

Findable

If these files were emailed to you, or sent on a chat platform, or handed to you on a memory stick, how easy would it be to find them again in 6 months, or 3 years?
If you asked your collaborator to give you the files again later on, how would you describe them? Do they have a clear name?
If more data was added to the data set later, could you explain exactly which data you used in the original analysis?

Accessible

If the person who gave you the files left your institution, how would you get access to the files again?
Once you have the files, can you understand the code? Does it make sense to you?
Do you need to log into anything to use this? Does it require purchase or subscription to a service, platform or tool?

Interoperable

Is it clear what kind of input data it can read and what kind of output data is produced? Will you be able to create the input files and read the output files with the tools your community generally uses?
If you wanted to use this tool as part of a larger data processing pipeline, does it allow you to link it with other tools in standard ways such as an API or command-line interface?

Reusable

Can you run the code on your platform/operating system (is there documentation that covers installation instructions)? What programs or libraries do you need to install to make it work (and which versions)? Are these commonly used tools in your field?
Do you have explicit permission to use your collaborators code in your own research and do they expect credit of some form (paper authorship, citation or acknowledgement)? Are you allowed to edit, publish or share the files with others?
Is the language used familiar to you and people in your research field? Can you read the variable names in the code and the column names in the data file and understand what they mean?
Is the code written in a way that allows you to easily modify or extend it? Can you easily see what parameters to change to make it calculate a different statistic, or run on a different input file?

Show me the solution

I would give the following scores:

F - 1/5

Positive: None
Negative: No descriptive name, identifier or version number. No way to find again except through one person and they might not remember what file you mean.

A - 2/5

Positive: No accounts or paid services needed. Python is free, the data is free and under a shareable license
Negative: No way to get the code without that one person. Not clear where the data comes or what license it has unless you check the URL in the comment.

I - 3/5

Positive: CSV and JSON files are common and well documented formats. They are machine- and human-readable. They could be generated by or fed into other programs in a pipeline.
Negative: JSON might not be well used in some fields. No API or CLI.

R - 2/5

Positive: Can ask collaborator for explicit permissions for using and modifying and how to credit them, if they did not specify before. Python is a common language.
Negative: Python and library versions not specified. Bad variable names, hardcoded inputs, no clear structure or documentation.

Let’s now have a look into tools and practices that are commonly used in research that can help us develop software in a more FAIR way.

Overview

Questions

What tools are available to help us develop research software in a FAIR way?
How do the tools fit together to enable FAIR research?

Objectives

After completing this episode, participants should be able to:

Identify some key tools to aid the development of FAIR research software
Explain how can these tools help us work in a FAIR way
Install and run these key tools on learner’s machines

Tools and good practices

There are various tools and practices that support the development of FAIR research software, contributing to each of the four FAIR principles. These tools and practices work together, as no single tool or practice will fully address one principle, and conversely each one can contribute to multiple principles simultaneously. It is important to note that simply using these tools, without following good practice and guidance on how best to align their usage with the FAIR principles, is not enough to produce FAIR software.

You should already have these tools installed on your machine by following the setup instructions. Here we will give an overview of the tools and good practices and how, when used in combination, they can help you achieve the aims of FAIR research software. In later episodes we will describe these tools and practices in more detail.

Development environments

Virtual and integrated development environments (IDEs), such as VS Code or PyCharm, help with reading, running, testing, and debugging code. Virtual environments further enable us to share our working environments with others, making it easier to reuse and extend our code. IDEs often provide integrations with other tools, e.g. version control and command line terminals, enabling you to do many tasks from a single environment, saving time in switching between different tools.

Command line terminals

Command line terminals (e.g. Bash, GitBash) enable us to run and test our code without graphical user interfaces (GUI) afforded to us by IDEs - this is sometimes needed for running our code remotely on servers and high-performance systems without a GUI provision, where time, memory and processing power are expensive or in high demand.

Version control systems are typically provided as command line tools, making them often only accessible from command line terminals to enter commands and access remote version control servers to backing up and sharing our work.

Finally, command line tools are interoperable software that use standard protocols for passing parameters, inputs and outputs via the command line terminal. This makes it easier to integrate with other tools, allowing us to chain command line tools and build up complex and reproducible workflows and analysis pipelines using several programs in different steps. If we write our software in a way which provides such an interoperable command line interface - we will be able to integrate it with other command line tools to automate and speed up our work.

Standard input/output formats and communication protocols

Using standard data exchange, input and output formats and communication protocols helps create interoperable software that can more readily integrate with other tools into more complex pipelines - increasing its interoperability and reusability.

Version control tools

Version control means knowing what changes were made to your code, when and by whom - promoting code ownership, responsibility and credit. When combined with software sharing and collaborative platforms such as GitHub or GitLab, it facilitates code publication, sharing and findability, teamwork and discussions about software and design decisions, provides backup facilities for your code and speeds up collaboration on shared code by allowing edits by more than one person at a time.

Code testing

Testing ensures that your code is correct and does what it is set out to do. When you write code you often feel very confident that it is perfect, but when writing bigger codes or code that is meant to do complex operations it is very hard to consider all possible edge cases or notice every single typing mistake. Testing also gives other people confidence in your code as they can see an example of how it is meant to run and be assured that it does work correctly on their machine - helping with code understanding and reusability.

Coding conventions

Following coding conventions and guides for your programming language that is agreed upon by the community and other programmers are important practices to ensure that others find it easy to read your code, reuse or extend it in their own examples and applications.

Code licensing

A licence is a legal document which sets down the terms under which the creator of work (such as written text, photographs, films, music, software code) is releasing what they have created for others to use, modify, extend or exploit. It is important to state the terms under which software can be reused - the lack of a licence for your software implies that no one can reuse the software at all.

A common way to declare your copyright of a piece of software and the license you are distributing it under is to include a file called LICENSE in the root directory of your code repository.

Code citation

We should add a CITATION file to our repository to provide instructions on how and when to cite our code. A citation file can be a plain text (CITATION.txt) or a Markdown file (CITATION.md), but there are certain benefits to using use a special file format called the Citation File Format (CFF), which provides a way to include richer metadata about code (or datasets) we want to cite, making it easy for both humans and machines to use this information.

Code- and project- level documentation

Documentation comes in many forms - from code-level documentation including descriptive names of variables and functions and additional comments that explain lines of your code, to project-level documentation (including README, LICENCE, CITATION, CONTRIBUTING, etc. files) that help to discover it, explain the legal terms of reusing it, describe its functionality and how to install, run and contribute to it, to whole websites full of documentation with function definitions, usage examples, tutorials and guides. You many not need as much documentation as a large commercial software product, but making your code reusable relies on other people being able to understand what your code does and how to use it.

Software repositories and registries

Having somewhere to share your code is fundamental to making it findable and accessible. Your institution might have a code repository, your research field may have a practice of sharing code via a specific website, archive or journal, or your version control system might include an online component that makes sharing different versions of your code easy. You should check the rules or guidelines of your institution, grant or domain on publishing code, as well as any licenses of the code your software depends on or reuses.

Some examples of commonly used software repositories and registries include:

general-purpose software repositories - GitHub and GitLab
programming language-specific software repositories - PyPi (for Python) and CRAN (for R)
software registries - BioTools (for biosciences) and Awesome Research Software Registries, providing a list of research software registries (by country, organisation, domain and programming language) where research software can be registered to help promote its discovery

Persistent identifiers

Unique persistent identifiers, such as Digital Object Identifiers (DOIs) provided by Zenodo, FigShare, etc., or SoftWare Heritage persistent IDentifiers (SWHID) provided by Software Heritage, and similar digital archiving services, and commits/tags/releases used by GitHub and similar code sharing platforms, help with findability and accessibility of your software, and can help you get credit for your work by providing citable references.

Tools for assessing FAIRness of software

Here are some tools that can check your software and provide an assessment of its FAIRness:

Tools and practices summary

The table below provides a summary of how different tools and practices help with the FAIR software principles.

Tools and practices	Findable	Accessible	Interoperable	Reusable
Virtual development environments				x
Integrated development environments (IDEs)				x
Command line terminals - automated and reproducible pipelines			x	x
Standard data exchange formats - e.g. for data exchange (CSV, YAML)			x	x
Communication protocols - Command Line Interface (CLI) or Application Programming Interface (API)			x	x
Version control tools	x
Code testing & correctness				x
Coding conventions				x
Code-level documentation (comments and docstrings, explaining functionality)				x
Project-level documentation & metadata (README, explaining functionality/installation/running, etc.)			x	x
License - code sharing & reuse				x
Citation - code reuse & credit				x
Software repositories & registries	x	x
Unique persistent identifiers	x	x

Checking your setup

Let’s check your setup now to make sure you are ready for the rest of this course.

Checking your setup

Open a command line terminal and look at the prompt. Compare what you see in the terminal with your neighbour, does it look the same or different? What information is it telling you and why might this be useful? What other information might you want?

Run the following commands in a terminal to check you have installed the tools listed in the Setup page. Compare the output with your neighbour and see if you can see any differences.

Checking the command line terminal:

$ date
$ echo $SHELL
$ pwd
$ whoami

Checking Python:

$ python3 --version
$ python3 --version
$ which python
$ which python3

Checking Git and GitHub:

$ git --help
$ git config --list
$ ssh -T git@github.com

Checking VS Code:

$ code
$ code --list-extensions

Give me a hint

The prompt is the $ character and any text that comes before it, that is shown on every new line before you type in commands. Type each of the commands one at a time and press enter. They should give you a result by printing some text in the terminal.

Show me the solution

The expected out put of each command is:

Today’s date
bash or zsh - this tells you what shell language you are using. In this course we show examples in Bash.
Your “present working directory” or the folder where your shell is running
Your username
In this course we are using Python 3. If python --version gives you Python 2.x you may have two versions of Python installed on your computer and need to be careful which one you are using.
Use this command to be certain you are using Python version 3, not 2, if you have both installed.
The file path to where the Python version you are calling is installed.
If you have more than one version these should be different paths, if both 5. and 6. gave the same result then 7. and 8. should match as well.
The help message explaining how to use the git command.
You should have user.name, user.email and core.editor set in your Git configuration. Check that the editor listed is one you know how to use.
This checks if you have set up your connection to GitHub correctly. If is says permission denied you may need to look at the instructions for setting up SSH keys again on the Setup page.
This should open VSCode in your current working directory. macOS users may need to first open VS Code and add it to the PATH.
You should have the extensions GitLens, Git Graph, Python, JSON and Excel Viewer installed to use in this course.

You may have noticed that our researcher has received the software project they are meant to be working as a .zip archive via email. In the next episode, we will learn a better practice for sharing and tracking changes to a software project using version control software Git and project sharing and collaboration platform GitHub.

Overview

Questions

What is a version control system?
How can a version control system help make my work reproducible?
What does a standard version control workflow look like?

Objectives

After completing this episode, participants should be able to:

Create self-contained commits using Git to incrementally save work
Inspect logs to review the history of work
Push new work from a local machine to a remote server

In this episode, we will begin to cover the basics of version control and explore how this tool assists us in producing reproducible and sustainable scientific projects. We will create a new software project from our existing code, make some changes to it and track them with version control, and then push those changes to a remote server for safe-keeping.

What is a version control system?

Version control is the practice of tracking and managing changes to files. Version control systems are software tools that assist in the management of these file changes over time. They keep track of every modification to the files in a special database that allows users to “travel through time” and compare earlier versions of the files with the current state.

Why use a version control system?

The main motivation as scientists to use version control in our projects is for reproducibility purposes. As hinted to above, by tracking and storing every change we make, we can more effectively restore the state of the project at any point in time. This is incredibly useful if we want to reproduce results from a specific version of the code, or track down changes that broke some functionality.

The other benefit we gain is that version control provides us with the provenance of the project. As we make each change, we also leave a message about what the change was and why it was made. This improves the transparency of the project and makes it auditable, which is good scientific practice.

Later on in this workshop, we will also see how using a version control system allows many people to collaborate on the same project without a lot of manual effort to combine different items of work.

Git version control system

Git is one of the version control systems around and the one we will be using in this course. It is primarily used for source code management in software development but it can be used to track changes in files in general - it is particularly effective for tracking text-based files (e.g. source code files in any programming language, CSV, Markdown, HTML, CSS, Tex, etc. files).

The diagram below shows a typical software development lifecycle with Git (starting from making changes locally) and the commonly used commands to interact with different parts of the Git infrastructure. We will cover all of the commands below during this course, this is just a high level overview.

Software development lifecycle with Git showing Git commands and flow of data between components of a Git system, including working directory, staging area, local and remote repository

working directory - a local directory (including any subdirectories) where your project files live and where you are currently working. It is also known as the “untracked” area of Git. Any changes to files will be marked by Git in the working directory. If you make changes to the working directory and do not explicitly tell Git to save them - you will likely lose those changes. Using git add FILENAME command, you tell Git to start tracking changes to file FILENAME within your working directory.
staging area (index) - once you tell Git to start tracking changes to files (with git add FILENAME command), Git saves those changes in the staging area on your local machine. Each subsequent change to the same file needs to be followed by another git add FILENAME command to tell Git to update it in the staging area. To see what is in your working directory and staging area at any moment (i.e. what changes is Git tracking), run the command git status.
local repository - stored within the .git directory of your project locally, this is where Git wraps together all your changes from the staging area and puts them using the git commit command. Each commit is a new, permanent snapshot (checkpoint, record) of your project in time, which you can share or revert to.
remote repository - this is a version of your project that is hosted somewhere on the Internet (e.g., on GitHub, GitLab or somewhere else). While your project is nicely version-controlled in your local repository, and you have snapshots of its versions from the past, if your machine crashes - you still may lose all your work. Furthermore, you cannot share or collaborate on this local work with others easily. Working with a remote repository involves pushing your local changes remotely (using git push) and pulling other people’s changes from a remote repository to your local copy (using git fetch or git pull) to keep the two in sync in order to collaborate (with a bonus that your work also gets backed up to another machine). Note that a common best practice when collaborating with others on a shared repository is to always do a git pull before a git push, to ensure you have any latest changes before you push your own.

Git is a distributed version control system allowing for multiple people to be working on the same project (even the same file) at the same time. Initially, we will use Git to start tracking changes to files on our local machines; later on we will start sharing our work on GitHub allowing other people to see and contribute to our work.

Create a new repository

Before we start using Git, if you have not done this step during setup, make sure to tell Git now to use main as the default branch (instead of master) which is what we use in this course:

BASH

$ git config --global init.defaultBranch main

Let us create a new empty directory in the Desktop folder for our work, and then change the current working directory to the newly created one:

BASH

$ cd ~/Desktop
$ mkdir spacewalks
$ cd spacewalks

We will now tell Git to make spacewalks a repository – a place where Git can store versions of our files:

BASH

$ git init

We can check everything is setup correctly by asking Git to tell us the status of our project:

BASH

$ git status

OUTPUT

On branch main

No commits yet

nothing to commit (create/copy files and use "git add" to track)

The exact wording of this output may be slightly different if you are using a different version of Git.

Add initial files into our repository

During the setup for this course, you have been provided with a .zip archive containing, among other things, these two code and data files:

my code v2.py
data.json

We need to move these files into our Git folder. You can either drag and drop the files from a file explorer window into the left pane of the VS Code IDE, or you can use the mv command in the command line terminal.

BASH

mv /path/where/you/saved/the/file/my\ code\ v2.py ~/Desktop/spacewalks/
mv /path/where/you/saved/the/file/data.json ~/Desktop/spacewalks/

Let’s see what that has done to our repository by running git status again:

BASH

git status

OUTPUT

On branch main

No commits yet

Untracked files:
  (use "git add <file>..." to include in what will be committed)
	data.json
	my code v2.py

nothing added to commit but untracked files present (use "git add" to track)

This is telling us that Git has noticed the new files. The “untracked files” message means that there is a file in the directory that Git isn’t keeping track of. We can tell Git to track a file using git add:

BASH

$ git add my\ code\ v2.py
$ git add data.json

and then check the right thing happened:

BASH

$ git status

OUTPUT

On branch main

No commits yet

Changes to be committed:
  (use "git rm --cached <file>..." to unstage)
	new file:   data.json
	new file:   my code v2.py

Git now knows that it’s supposed to keep track of my code v2.py and data.json, but it hasn’t recorded these changes as a commit yet. To get it to do that, we need to run one more command:

BASH

$ git commit -m "Add an example script and dataset to work on"

OUTPUT

[main (root-commit) bf55eb7] Add and example script and dataset to work on
 2 files changed, 437 insertions(+)
 create mode 100644 data.json
 create mode 100644 my code v2.py

When we run git commit, Git takes everything we have told it to save by using git add and stores a copy permanently in a special .git directory. This permanent copy is called a commit (or revision).

We use the flag -m (for message) to record a short, descriptive, and specific comment that will help us remember later on what we did and why. If we only run git commit without the -m option, Git will launch a text editor so that we can write a longer message.

Good commit messages start with a brief (<50 characters) statement about the changes made in the commit. Generally, the message should complete the sentence “If applied, this commit will…”. If you want to go into more detail, add a blank line between the summary line and your additional notes. Use this additional space to explain why you made changes and/or what their impact will be.

If we run git status now, we see:

BASH

$ git status

OUTPUT

On branch main
nothing to commit, working tree clean

This tells us that everything is up to date.

Where are my changes?

If we run ls at this point, we will still see only two files, the script and the dataset. That’s because Git saves information about files’ history in the special .git directory mentioned earlier so that our filesystem does not become cluttered (and so that we cannot accidentally edit or delete an old version).

Make a change

Did you notice how when we were typing the Python script into the terminal, we had to add a slash before the space like this: my\ code\ v2.py? Using a backslash in this way is called ‘escaping’ and it lets the terminal know to treat the space as part of the filename, and not a separate argument. However, it is pretty annoying and considered bad practice to have spaces in your filenames like this, especially if you will be manipulating them from the terminal. So, let’s go ahead and remove the space from the filename altogether and replace it with an underscore _ instead. You can use the mv command again like so:

BASH

$ mv my\ code\ v2.py my_code_v2.py

If you run git status again, you’ll see Git has noticed the change in the filename.

BASH

$ git status

OUTPUT

On branch main
Changes not staged for commit:
  (use "git add/rm <file>..." to update what will be committed)
  (use "git restore <file>..." to discard changes in working directory)
	deleted:    my code v2.py

Untracked files:
  (use "git add <file>..." to include in what will be committed)
	my_code_v2.py

no changes added to commit (use "git add" and/or "git commit -a")

Add and commit the changed file

Using the Git commands demonstrated so far, save the change you just made to the Python script.

Remember, commit messages should be descriptive and complete the sentence “If applied, this commit will…”. You can also use git status to check the status of your project at any time.

Show me the solution

To save the changes to the renamed Python file, use the following Git commands:

BASH

$ git add my\ code\ v2.py my_code_v2.py
$ git status

OUTPUT

On branch main
Changes to be committed:
  (use "git restore --staged <file>..." to unstage)
	renamed:    my code v2.py -> my_code_v2.py

BASH

$ git commit -m "Replace spaces in Python filename with underscores"

OUTPUT

[main 8ea2a0b] Replace spaces in Python filename with underscores
 1 file changed, 0 insertions(+), 0 deletions(-)
 rename my code v2.py => my_code_v2.py (100%)

Advanced solution

We initially renamed the Python file using the mv command, and we than had to git add both my_code_v2.py and my\ code\ v2.py. Alternatively, we could have used Git’s own mv command like so:

BASH

$ git mv my\ code\ v2.py my_code_v2.py
$ git status

OUTPUT

On branch main
Changes to be committed:
  (use "git restore --staged <file>..." to unstage)
	renamed:    my code v2.py -> my_code_v2.py

git mv is the equivalent of running mv ... followed immediately by git add ... of the old and new filenames, so the changes have been staged automatically. All that needs to be done is to commit them.

BASH

$ git commit -m "Replace spaces in Python filename with underscores"

OUTPUT

[main 6499bd7] Replace spaces in Python filename with underscores
 1 file changed, 0 insertions(+), 0 deletions(-)
 rename my code v2.py => my_code_v2.py (100%)

Rename our data and output files

Now that we have seen how to rename files in Git, let’s:

give our input data file and script more meaningful names and
choose informative file names for our output data file and plot.

First let’s update file names in our script using VS Code.

PYTHON

data_f = open('./eva-data.json', 'r')
data_t = open('./eva-data.csv','w')
g_file = './cumulative_eva_graph.png'

Now, let’s actually rename our files on the file system using git and commit our changes.

BASH

git mv data.json eva-data.json
git mv my_code_v2.py eva_data_analysis.py
git add eva_data_analysis.py
git status

OUTPUT

On branch main
Changes to be committed:
  (use "git restore --staged <file>..." to unstage)
	renamed:    data.json -> eva-data.json
	renamed:    my_code_v2.py -> eva_data_analysis.py

Finally, let’s commit out changes:

BASH

git commit -m "Implement informative file names"

Commit messages

We have already met the concept of commit messages when we made and stored changes to our code files. Commit messages are short descriptions of, and the motivation for, what a commit will achieve. It is therefore important to take some time to ensure these commit messages are helpful and descriptive, as when work is reviewed (by your future self or a collaborator) they provide the context about what changes were made and why. This can make tracking down specific changes in commits much easier, without having to inspect the code or files themselves.

Generally, commit messages should complete the sentence “If applied, this commit will…”. Most often a short, 50 character (ish) title will suffice, but a longer-form description of the changes can also be provided by leaving a blank space between the summary line and the rest of the message. There are many different conventions that can be used for commit messages that range from very structured (such as conventional commits) to the fun (such as gitmoji). The important thing is that it is clear to the reader what a commit is doing and why. If a project is using a specific commit message convention, this will often be described in their contributing guidelines.

Good commit messages

Read the two commit messages below. In pairs or small groups, discuss which messages help you understand more about what the commit author did. What about the commit messages do you find helpful or not?

OUTPUT

   [main 7cf85f6] Change variable
     1 file changed, 1 insertion(+), 1 deletion(-)

OUTPUT

   [main 8baf69d] Change variable name from columns to column_headers
    1 file changed, 1 insertion(+), 1 deletion(-)

Show me the solution

Commit message (2) is the better commit message since it is more descriptive about what the author did. This message could be improved further by adding a blank line then further describing the change discussing, for example, why the variable name was changed.

Self-contained commits

If we want our commit messages to be descriptive and help us understand the changes in the project over time, then we also have to make commits that are very self-contained. That is to say that each commit we make should only change one, logical thing. By “logical” here, we mean that one aspect of updating the files has been achieved to completion - such as adding docstrings or refactoring a function - we don’t mean that changes are committed line-by-line. See the “Things to avoid when creating commits” section of Openstack’s “Git Commit Good Practice” documentation for examples of logical, self-contained commits, and commits that don’t follow this practice.

The reasons that self-contained commits are important are that: it helps with reviewing changes if each commit tackles one step; if code breaks, tracking down the specific change that caused the break is simpler; if you need to undo changes, you can remove them in small increments, rather than losing a lot of unrelated work along with the change you do want to remove.

Understanding commit contents

Below are the diffs of two commits. A diff shows the differences in a file (or files!) compared to the previous commit in the history so you can what has changed. The lines that begin with +s represent additions, and the lines that begin with -s represent deletions. Compare these two commit diffs. Can you understand what the commit author was trying to achieve in each commit? How many changes have they tried to make in each commit? Discuss in pairs or small groups.

Example Diff 1
Example Diff 2

To find out more about how to generate diffs, you can read the Git documentation or the Tracking Changes episode from the Software Carpentry Version control with Git lesson.

Show me the solution

The git diff presented in option (1) is cleaner. The author has only tackled one thing: placing the import statements at the top of the file. This kind of commit is much easier to review in isolation, and will be easier to track down if git bisect is required.

Git logs

If we want to know what we’ve done recently, we can ask Git to show us the project’s history using git log:

BASH

$ git log

OUTPUT

commit 6499bd731ab50fde2731ce2642f143cea86450b6 (HEAD -> main)
Author: Sarah Gibson <drsarahlgibson@gmail.com>
Date:   Mon Jun 17 11:55:17 2024 +0100

    Replace spaces in Python filename with underscores

commit bf55eb7639a6508658aaa1bfeaeb9f115d1bcc40
Author: Sarah Gibson <drsarahlgibson@gmail.com>
Date:   Mon Jun 17 11:52:02 2024 +0100

    Add and example script and dataset to work on

This output demonstrates why it is important to write meaningful and descriptive commit messages. Without the messages, we will only have the commit hashes (the strings of random numbers and letters after “commit”) to identify each commit, which would be impossible for us.

We may need to inspect our recent commits to establish where a bug was introduced or because we have decided that our recent work isn’t suitable and we wish to discard it and start again. Once we have identified the last commit we want to keep, we can revert the state of our project back to that commit with a few different methods:

git revert: This command reverts a commit by creating a new commit that reverses the action of the supplied commit or list of commits. Because this command creates new commits, your Git history is more complete and tells the story of exactly what work you did, i.e., deciding to discard some work.
git reset: This command will recover the state of the project at the specified commit. What is done with the commits you had mave since is defined by some optional flags:
- --soft: Any changes you have made since the specified commit would be preserved and left as “Changes to be committed”
- --mixed: Any changes you have made since the specified commit would be preserved but not marked for commit (this is the default action)
- --hard: Any changes you have made since the specified commit are discarded.

Using git reset command produces a “cleaner” history, but does not tell the full story and your work.

Interacting with a remote Git server

Git is also a distributed version control system, allowing us to synchronise work between any two or more copies of the same repository - the ones that are not located on your machine. So far we have have been working with a project on our local machines and, even though we have been incrementally saving our work in a way that is recoverable (version control), if anything happened to our laptops, the whole project would be lost. However, we can use the distribution aspect of Git to push our projects and histories to a server (someone else’s computer) so that they are accessible and retrievable if the worst were to happen to our machines.

2 Git repositories belonging to 2 different developers linked to a central repository and one another showing two way flow of information in each link

GitHub is an online software development platform that can act as a central remote server. It uses Git underneath and provides facilities for storing, tracking, and collaborating on software projects. Other Git hosting services are available, such as GitLab and Bitbucket.

Distributing our projects in this way also opens us up to collaboration, since colleagues would be able to access our projects, make their own copies on their machines, and conduct their own work.

We will now go through how to push a local project on GitHub and share it publicly.

In your browser, navigate to https://github.com and sign into your account
In the top right hand corner of the screen, there is a menu labelled “+” with a dropdown. Click the dropdown and select “New repository” from the options.

Creating a new GitHub repository
You will be presented with some options to fill in or select while creating your repository. In the “Repository Name” field, type “spacewalks”. This is the name of your project and matches the name of your local folder.

Naming the GitHub repository

Ensure the visibility of the repository is “Public” and leave all other options blank. Since this repository will be connected to a local repository, it needs to be empty which is why we don’t initialise with a README or add a license or .gitignore file. Click “Create repository” at the bottom of the page.

Complete GitHub repository creation
Now you have created your repository, you need to send the files and the history you have stored on your local computer to GitHub’s servers. GitHub provides some instructions on how to do that for different scenarios. You want to use the instructions under the heading “…or push an existing repository from the command line”. These instructions will look like this:
BASH
```
git remote add origin https://github.com/<YOUR_GITHUB_HANDLE>/spacewalks.git
git branch -M main
git push -u origin main
```
You can copy these commands using the button that looks like two overlapping squares to the right-hand side of the commands. Paste them into your terminal and run them.

Copy the commands to sync the local and remote repositories
If you refresh your browser window, you should now see the two files my-code-v2.py and data.json visible in the GitHub repository, matching what you have locally on your machine.

Let’s explain a bit more about what those commands did…

BASH

git remote add origin https://github.com/<YOUR_GITHUB_HANDLE>/spacewalks.git

This command tells Git to create a remote called “origin” and link it to the URL of your GitHub repository. A remote is a version control concept where two (or more) repositories are connected to each other in such a way that they can be kept in sync by exchanging commits. “origin” is a name used to refer to the remote repository. It could be called anything, but “origin” is a convention that is often used by default in Git and GitHub since it indicates which repository is considered the “source of truth”, particularly useful when many people are collaborating on the same repository.

BASH

git branch -M main

git branch is a command used to manage branches. We will discuss branches later on in the course. This command ensures the branch we are working on is called “main”. This will be the default branch of the project for everyone working on it.

BASH

git push -u origin main

The git push command is used to update remote references with any changes you have made locally. This command tells Git to update the “main” branch on the “origin” remote. The -u flag (short for --set-upstream) will set a tracking reference, so that in the future git push can be run without the need to specify the remote and reference name.

Terminology

In pairs or small groups, discuss the difference between the terms remote and origin. What is the definition of each term?

Show me the solution

remote: a version control concept where two (or more) repositories are linked together in such a way that they can be kept in sync by exchanging commits
origin: a common Git/GitHub naming convention for the remote repository to designate the source of truth for collaborators

Summary

During this episode, we have covered the basics of using version control to track changes to our projects. We have seen how to: create new projects, incrementally save progress, construct informative commit messages and content, inspect the history of our projects and retrieve the state, and push our projects to distributed servers.

These skills are critical to reproducible and sustainable science since using version control makes our work self-documenting - the commit messages provide the narrative of what changed and why - and we can recover the exact state of our projects at a specific time, so we can more reliably run the “same” code again. We can also back up our projects by pushing them to distributed, remote servers and reduce the risk of data loss over the course of a project’s lifetime.

Version control is a vast topic and we have only covered the absolute basics here as a brief introduction. For a deeper and more complete dive into the subject matter, please see the “Further reading” section below.

Overview

Questions

What are virtual environments in software development and why use them?
How can we manage Python virtual coding environments and external (third-party) libraries on our machines?

Objectives

After completing this episode, participants should be able to:

Set up a Python virtual coding environment for a software project using venv and pip.

So far we have created a local Git repository to track changes in our software project and pushed it to GitHub to enable others to see and contribute to it.

We now want to start developing the code further. If we have a look at our script, we may notice a few import lines like the following:

PYTHON

import json

PYTHON

import csv

PYTHON

import datetime as dt

PYTHON

import matplotlib.pyplot as plt

This means that our code requires several external libraries (also called third-party packages or dependencies) - json, csv, datetime and matplotlib.

Python applications often use external libraries that do not come as part of the standard Python distribution. This means that you will have to use a package manager tool to install them on your system. Applications will also sometimes need a specific version of an external library (e.g. because they were written to work with feature, class, or function that may have been updated in more recent versions), or a specific version of Python interpreter. This means that each Python application you work with may require a different setup and a set of dependencies so it is useful to be able to keep these configurations separate to avoid confusion between projects. The solution for this problem is to create a self-contained virtual environment per project, which contains a particular version of Python installation plus a number of additional external libraries.

Virtual development environments

So what exactly are virtual environments, and why use them?

A Python virtual environment helps us create an isolated working copy of a software project that uses a specific version of Python interpreter together with specific versions of a number of external libraries installed into that virtual environment. Python virtual environments are implemented as directories with a particular structure within software projects, containing links to specified dependencies allowing isolation from other software projects on your machine that may require different versions of Python or external libraries.

It is recommended to create a separate virtual environment for each project. Then you do not have to worry about changes to the environment of the current project you are working on affecting other projects - you can use different Python versions and different versions of the same third party dependency by different projects on your machine independently from one another.

Another big motivator for using virtual environments is that they make sharing your code with others much easier - as we will see shortly you can record your virtual environment in a special file and share it with your collaborators who can then recreate the same development environment on their machines.

You do not have to worry too much about specific versions of external libraries that your project depends on most of the time. Virtual environments also enable you to always use the latest available version without specifying it explicitly. They also enable you to use a specific older version of a package for your project, should you need to.

Managing virtual environments

There are several command line tools used for managing Python virtual environments - we will use venv, available by default from the standard Python distribution since Python 3.3.

Part of managing your (virtual) working environment involves installing, updating and removing external packages on your system. The Python package manager tool pip is most commonly used for this - it interacts and obtains the packages from the central repository called Python Package Index (PyPI).

So, we will use venv and pip in combination to help us create and share our virtual development environments.

Creating virtual environments

Creating a virtual environment with venv is done by executing the following command:

BASH

$ python3 -m venv /path/to/new/virtual/environment

where /path/to/new/virtual/environment is a path to a directory where you want to place it - conventionally within your software project so they are co-located. This will create the target directory for the virtual environment.

For our project let’s create a virtual environment called “venv_spacewalks” from our project’s root directory.

Firstly, ensure you are located within the project’s root directory:

BASH

$ cd /path/to/spacewalks

BASH

$ python3 -m venv venv_spacewalks

If you list the contents of the newly created directory “venv_spacewalks”, on a Mac or Linux system (slightly different on Windows as explained below) you should see something like:

BASH

$ ls -l venv_spacewalks

OUTPUT

total 8
drwxr-xr-x  12 alex  staff  384  5 Oct 11:47 bin
drwxr-xr-x   2 alex  staff   64  5 Oct 11:47 include
drwxr-xr-x   3 alex  staff   96  5 Oct 11:47 lib
-rw-r--r--   1 alex  staff   90  5 Oct 11:47 pyvenv.cfg

So, running the python -m venv venv_spacewalks command created the target directory called “venv_spacewalks” containing:

pyvenv.cfg configuration file with a home key pointing to the Python installation from which the command was run,
bin subdirectory (called Scripts on Windows) containing a symlink of the Python interpreter binary used to create the environment and the standard Python library,
lib/pythonX.Y/site-packages subdirectory (called Lib\site-packages on Windows) to contain its own independent set of installed Python packages isolated from other projects, and
various other configuration and supporting files and subdirectories.

Once you’ve created a virtual environment, you will need to activate it.

On Mac or Linux, it is done as:

BASH

$ source venv_spacewalks/bin/activate
(venv_spacewalks) $

On Windows, recall that we have Scripts directory instead of bin and activating a virtual environment is done as:

BASH

$ source venv_spacewalks/Scripts/activate
(venv_spacewalks) $

Activating the virtual environment will change your command line’s prompt to show what virtual environment you are currently using (indicated by its name in round brackets at the start of the prompt), and modify the environment so that running Python will get you the particular version of Python configured in your virtual environment.

You can verify you are using your virtual environment’s version of Python by checking the path using the command which:

BASH

(venv_spacewalks) $ which python3

When you’re done working on your project, you can exit the environment with:

BASH

(venv_spacewalks) $ deactivate

If you’ve just done the deactivate, ensure you reactivate the environment ready for the next part:

BASH

$ source venv_spacewalks/bin/activate
(venv_spacewalks) $

Note that, since our software project is being tracked by Git, the newly created virtual environment will show up in version control - we will see how to handle it using Git in one of the subsequent episodes.

Installing external packages

We noticed earlier that our code depends on four external packages/libraries - json, csv, datetime and matplotlib. As of Python 3.5, Python comes with in-built JSON and CSV libraries - this means there is no need to install these additional packages (if you are using a fairly recent version of Python), but you still need to import them in any script that uses them. However, we still need to install packages datetime and matplotlib as they do not come as standard with Python distribution.

To install the latest version of packages datetime and matplotlib with pip you use pip’s install command and specify the package’s name, e.g.:

BASH

(venv_spacewalks) $ python3 -m pip install datetime
(venv_spacewalks) $ python3 -m pip install matplotlib

or like this to install multiple packages at once for short:

BASH

(venv_spacewalks) $ python3 -m pip install datetime matplotlib

The above commands have installed packages datetime and matplotlib in our currently active venv_spacewalks environment and will not affect any other Python projects we may have on our machines.

If you run the python3 -m pip install command on a package that is already installed, pip will notice this and do nothing.

To install a specific version of a Python package give the package name followed by == and the version number, e.g. python3 -m pip install matplotlib==3.5.3.

To specify a minimum version of a Python package, you can do python3 -m pip install matplotlib>=3.5.1.

To upgrade a package to the latest version, e.g. python -m pip install --upgrade matplotlib.

To display information about a particular installed package do:

BASH

(venv_spacewalks) $ python3 -m pip show matplotlib

OUTPUT

Name: matplotlib
Version: 3.9.0
Summary: Python plotting package
Home-page:
Author: John D. Hunter, Michael Droettboom
Author-email: Unknown <matplotlib-users@python.org>
License: License agreement for matplotlib versions 1.3.0 and later
=========================================================
...
Location: /opt/homebrew/lib/python3.11/site-packages
Requires: contourpy, cycler, fonttools, kiwisolver, numpy, packaging, pillow, pyparsing, python-dateutil
Required-by:

To list all packages installed with pip (in your current virtual environment):

BASH

(venv_spacewalks) $ python3 -m pip list

OUTPUT

Package         Version
--------------- -----------
contourpy       1.2.1
cycler          0.12.1
DateTime        5.5
fonttools       4.53.1
kiwisolver      1.4.5
matplotlib      3.9.2
numpy           2.0.1
packaging       24.1
pillow          10.4.0
pip             23.3.1
pyparsing       3.1.2
python-dateutil 2.9.0.post0
pytz            2024.1
setuptools      69.0.2
six             1.16.0
zope.interface  7.0.1

To uninstall a package installed in the virtual environment do: python -m pip uninstall <package-name>. You can also supply a list of packages to uninstall at the same time.

You are collaborating on a project with a team so, naturally, you will want to share your environment with your collaborators so they can easily ‘clone’ your software project with all of its dependencies and everyone can replicate equivalent virtual environments on their machines. pip has a handy way of exporting, saving and sharing virtual environments.

To export your active environment - use python -m pip freeze command to produce a list of packages installed in the virtual environment. A common convention is to put this list in a requirements.txt file in your project’s root directory:

BASH

(venv_spacewalks) $ python3 -m pip freeze > requirements.txt
(venv_spacewalks) $ cat requirements.txt

OUTPUT

contourpy==1.2.1
cycler==0.12.1
DateTime==5.5
fonttools==4.53.1
kiwisolver==1.4.5
matplotlib==3.9.2
numpy==2.0.1
packaging==24.1
pillow==10.4.0
pyparsing==3.1.2
python-dateutil==2.9.0.post0
pytz==2024.1
six==1.16.0
zope.interface==7.0.1

The first of the above commands will create a requirements.txt file in your current directory. Yours may look a little different, depending on the version of the packages you have installed, as well as any differences in the packages that they themselves use.

The requirements.txt file can then be committed to a version control system (we will see how to do this using Git in a moment) and get shipped as part of your software and shared with collaborators and/or users.

Note that you only need to share the small requirements.txt file with your collaborators - and not the entire
venv_spacewalks directory with packages contained in your virtual environment. We need to tell Git to ignore that directory, so it is not tracked and shared - we do this by creating a file .gitignore in the root directory of our project and adding a line venv_spacewalks to it.

Let’s now put requirements.txt under version control and share it along with our code.

BASH

(venv_spacewalks) $ git add requirements.txt
(venv_spacewalks) $ git commit -m "Initial commit of requirements.txt."
(venv_spacewalks) $ git push origin main

Your collaborators or users of your software can now download your software’s source code and replicate the same virtual software environment for running your code on their machines using requirements.txt to install all the necessary depending packages.

To recreate a virtual environment from requirements.txt, from the project root one can do the following:

BASH

(venv_spacewalks) $ python3 -m pip install -r requirements.txt

As your project grows - you may need to update your environment for a variety of reasons, e.g.:

one of your project’s dependencies has just released a new version (dependency version number update),
you need an additional package for data analysis (adding a new dependency), or
you have found a better package and no longer need the older package (adding a new and removing an old dependency).

What you need to do in this case (apart from installing the new and removing the packages that are no longer needed from your virtual environment) is update the contents of the requirements.txt file accordingly by re-issuing pip freeze command and propagate the updated requirements.txt file to your collaborators via your code sharing platform.

Running the code

We are now setup to run our code from the newly created virtual environment:

BASH

(venv_spacewalks) $ python3 eva_data_analysis.py

You should get a pop up window with a graph. Let’s inspect the code in a more detail, see if we can understand and improve it.

Overview

Questions

Why does code readability matter?
How can I organise my code to be more readable?
What types of documentation can I include to improve the readability of my code?

Objectives

After completing this episode, participants should be able to:

Organise code into reusable functions that achieve a singular purpose
Choose function and variable names that help explain the purpose of the function or variable
Write informative comments and docstrings to provide more detail about what the code is doing

In this episode, we will introduce the concept of readable code and consider how it can help create reusable scientific software and empower collaboration between researchers.

When someone writes code, they do so based on requirements that are likely to change in the future. Requirements change because software interacts with the real world, which is dynamic. When these requirements change, the developer (who is not necessarily the same person who wrote the original code) must implement the new requirements. They do this by reading the original code to understand the different abstractions, and identify what needs to change. Readable code facilitates the reading and understanding of the abstraction phases and, as a result, facilitates the evolution of the codebase. Readable code saves future developers’ time and effort.

In order to develop readable code, we should ask ourselves: “If I re-read this piece of code in fifteen days or one year, will I be able to understand what I have done and why?” Or even better: “If a new person who just joined the project reads my software, will they be able to understand what I have written here?”

We will now learn about a few software best practices we can follow to help create more readable code.

Activate your virtual environment

If it is not already active, make sure to activate your virtual environment from the root of the software project directory:

BASH

$ source venv_spacewalks/bin/activate # Mac or Linux
$ source venv_spacewalks/Scripts/activate # Windows
(venv_spacewalks) $

Place `import` statements at the top

Let’s have a look our code again - the first thing we may notice is that our script currently places import statements throughout the code. Conventionally, all import statements are placed at the top of the script so that dependant libraries are clearly visible and not buried inside the code (even though there are standard ways of describing dependencies - e.g. using requirements.txt file). This will help readability (accessibility) and reusability of our code.

Our code after the modification should look like the following.

PYTHON

import json
import csv
import datetime as dt
import matplotlib.pyplot as plt

# https://data.nasa.gov/resource/eva.json (with modifications)
data_f = open('./eva-data.json', 'r')
data_t = open('./eva-data.csv','w')
g_file = './cumulative_eva_graph.png' 


fieldnames = ("EVA #", "Country", "Crew    ", "Vehicle", "Date", "Duration", "Purpose")

data=[]

for i in range(374):
    line=data_f.readline()
    print(line)
    data.append(json.loads(line[1:-1]))
#data.pop(0)
## Comment out this bit if you don't want the spreadsheet

w=csv.writer(data_t)

time = []
date =[]

j=0
for i in data:
    print(data[j])
    # and this bit
    w.writerow(data[j].values())
    if 'duration' in data[j].keys():
        tt=data[j]['duration']
        if tt == '':
            pass
        else:
            t=dt.datetime.strptime(tt,'%H:%M')
            ttt = dt.timedelta(hours=t.hour, minutes=t.minute, seconds=t.second).total_seconds()/(60*60)
            print(t,ttt)
            time.append(ttt)
            if 'date' in data[j].keys():
                date.append(dt.datetime.strptime(data[j]['date'][0:10], '%Y-%m-%d'))
                #date.append(data[j]['date'][0:10])

            else:
                time.pop(0)
    j+=1

t=[0]
for i in time:
    t.append(t[-1]+i)

date,time = zip(*sorted(zip(date, time)))

plt.plot(date,t[1:], 'ko-')
plt.xlabel('Year')
plt.ylabel('Total time spent in space to date (hours)')
plt.tight_layout()
plt.savefig(g_file)
plt.show()

Let’s make sure we commit our changes.

BASH

(venv_spacewalks) $ git add eva_data_analysis.py
(venv_spacewalks) $ git commit -m "Move import statements to the top of the script"

Use meaningful variable names

Variables are the most common thing you will assign when coding, and it’s really important that it is clear what each variable means in order to understand what the code is doing. If you return to your code after a long time doing something else, or share your code with a colleague, it should be easy enough to understand what variables are involved in your code from their names. Therefore we need to give them clear names, but we also want to keep them concise so the code stays readable. There are no “hard and fast rules” here, and it’s often a case of using your best judgment.

Some useful tips for naming variables are:

Short words are better than single character names. For example, if we were creating a variable to store the speed to read a file, s (for ‘speed’) is not descriptive enough but MBReadPerSecondAverageAfterLastFlushToLog is too long to read and prone to misspellings. ReadSpeed (or read_speed) would suffice.
If you are finding it difficult to come up with a variable name that is both short and descriptive, go with the short version and use an inline comment to describe it further (more on those in the next section). This guidance does not necessarily apply if your variable is a well-known constant in your domain - for example, c represents the speed of light in physics.
Try to be descriptive where possible and avoid meaningless or funny names like foo, bar, var, thing, etc.

There are also some restrictions to consider when naming variables in Python:

Only alphanumeric characters and underscores are permitted in variable names.
You cannot begin your variable names with a numerical character as this will raise a syntax error. Numerical characters can be included in a variable name, just not as the first character. For example, read_speed1 is a valid variable name, but 1read_speed isn’t. (This behaviour may be different for other programming languages.)
Variable names are case sensitive. So speed_of_light and Speed_Of_Light are not the same.
Programming languages often have global pre-built functions, such as input, which you may accidentally overwrite if you assign a variable with the same name and no longer be able to access the original input function. In this case, opting for something like input_data would be preferable. Note that this behaviour may be explicitly disallowed in other programming languages but is not in Python.

Give a descriptive name to a variable

Below we have a variable called var being set the value of 9.81. var is not a very descriptive name here as it doesn’t tell us what 9.81 means, yet it is a very common constant in physics! Go online and find out which constant 9.81 relates to and suggest a new name for this variable.

Hint: the units are metres per second squared!

PYTHON

var = 9.81

Show me the solution

\[ 9.81 m/s^2 \] is the gravitational force exerted by the Earth. It is often referred to as “little g” to distinguish it from “big G” which is the Gravitational Constant. A more descriptive name for this variable therefore might be:

PYTHON

g_earth = 9.81

Rename our variables to be more descriptive

Let’s apply this to eva_data_analysis.py.

Edit the code as follows to use descriptive variable names:
- Change data_f to input_file
- Change data_t to output_file
- Change g_file to graph_file
What other variable names in our code would benefit from renaming?
Commit your changes to your repository. Remember to use an informative commit message.

Show me the solution

Updated code:

PYTHON

import json
import csv
import datetime as dt
import matplotlib.pyplot as plt

# https://data.nasa.gov/resource/eva.json (with modifications)
input_file = open('./eva-data.json', 'r')
output_file = open('./eva-data.csv', 'w')
graph_file = './cumulative_eva_graph.png'


fieldnames = ("EVA #", "Country", "Crew    ", "Vehicle", "Date", "Duration", "Purpose")

data=[]

for i in range(374):
    line=input_file.readline()
    print(line)
    data.append(json.loads(line[1:-1]))
#data.pop(0)
## Comment out this bit if you don't want the spreadsheet

w=csv.writer(output_file)

time = []
date =[]

j=0
for i in data:
    print(data[j])
    # and this bit
    w.writerow(data[j].values())
    if 'duration' in data[j].keys():
        tt=data[j]['duration']
        if tt == '':
            pass
        else:
            t=dt.datetime.strptime(tt,'%H:%M')
            ttt = dt.timedelta(hours=t.hour, minutes=t.minute, seconds=t.second).total_seconds()/(60*60)
            print(t,ttt)
            time.append(ttt)
            if 'date' in data[j].keys():
                date.append(dt.datetime.strptime(data[j]['date'][0:10], '%Y-%m-%d'))
                #date.append(data[j]['date'][0:10])

            else:
                time.pop(0)
    j+=1

t=[0]
for i in time:
    t.append(t[-1]+i)

date,time = zip(*sorted(zip(date, time)))

plt.plot(date,t[1:], 'ko-')
plt.xlabel('Year')
plt.ylabel('Total time spent in space to date (hours)')
plt.tight_layout()
plt.savefig(graph_file)
plt.show()

We should also rename variables w, t, ttt to be more descriptive.

Commit changes:

BASH

(venv_spacewalks) $ git add eva_data_analysis.py
(venv_spacewalks) $ git commit -m "Use descriptive variable names"

Use standard libraries

Our script currently reads the data line-by-line from the JSON data file and uses custom code to manipulate the data. Variables of interest are stored in lists but there are more suitable data structures (e.g. data frames) to store data in our case. By choosing custom code over standard and well-tested libraries, we are making our code less readable and understandable and more error-prone.

The main functionality of our code can be rewritten as follows using the Pandas library to load and manipulate the data in data frames.

First, we need to install this dependency into our virtual environment (which should be active at this point).

BASH

(venv_spacewalks) $ python -m pip install pandas

The code should now look like:

PYTHON

import matplotlib.pyplot as plt
import pandas as pd

# Data source: https://data.nasa.gov/resource/eva.json (with modifications)
input_file = open('./eva-data.json', 'r')
output_file = open('./eva-data.csv', 'w')
graph_file = './cumulative_eva_graph.png'

eva_df = pd.read_json(input_file, convert_dates=['date'])
eva_df['eva'] = eva_df['eva'].astype(float)
eva_df.dropna(axis=0, inplace=True)
eva_df.sort_values('date', inplace=True)

eva_df.to_csv(output_file, index=False)

eva_df['duration_hours'] = eva_df['duration'].str.split(":").apply(lambda x: int(x[0]) + int(x[1])/60)
eva_df['cumulative_time'] = eva_df['duration_hours'].cumsum()
plt.plot(eva_df['date'], eva_df['cumulative_time'], 'ko-')
plt.xlabel('Year')
plt.ylabel('Total time spent in space to date (hours)')
plt.tight_layout()
plt.savefig(graph_file)
plt.show()

We should replace the existing code in our Python script eva_data_analysis.py with the above code and commit the changes. Remember to use an informative commit message.

BASH

(venv_spacewalks) $ git add eva_data_analysis.py
(venv_spacewalks) $ git commit -m "Refactor code to use standard libraries"

Make sure to capture the changes to your virtual development environment too.

BASH

(venv_spacewalks) $ python -m pip freeze > requirements.txt
(venv_spacewalks) $ git add requirements.txt
(venv_spacewalks) $ git commit -m "Added Pandas library."
(venv_spacewalks) $ git push origin main

Use comments to explain functionality

Commenting is a very useful practice to help convey the context of the code. It can be helpful as a reminder for your future self or your collaborators as to why code is written in a certain way, how it is achieving a specific task, or the real-world implications of your code.

There are several ways to add comments to code:

An inline comment is a comment on the same line as a code statement. Typically, it comes after the code statement and finishes when the line ends and is useful when you want to explain the code line in short. Inline comments in Python should be separated by at least two spaces from the statement; they start with a # followed by a single space, and have no end delimiter.
A multi-line or block comment can span multiple lines and has a start and end sequence. To comment out a block of code in Python, you can either add a # at the beginning of each line of the block or surround the entire block with three single (''') or double quotes (""").

PYTHON

x = 5  # In Python, inline comments begin with the `#` symbol and a single space.

'''
This is a multiline
comment
in Python.
'''

Here are a few things to keep in mind when commenting your code:

Focus on the why and the how of your code - avoid using comments to explain what your code does. If your code is too complex for other programmers to understand, consider rewriting it for clarity rather than adding comments to explain it.
Make sure you are not reiterating something that your code already conveys on its own. Comments should not echo your code.
Keep comments short and concise. Large blocks of text quickly become unreadable and difficult to maintain.
Comments that contradict the code are worse than no comments. Always make a priority of keeping comments up-to-date when code changes.

Examples of unhelpful comments

PYTHON

statetax = 1.0625  # Assigns the float 1.0625 to the variable 'statetax'
citytax = 1.01  # Assigns the float 1.01 to the variable 'citytax'
specialtax = 1.01  # Assigns the float 1.01 to the variable 'specialtax'

The comments in this code simply tell us what the code does, which is easy enough to figure out without the inline comments.

Examples of helpful comments

PYTHON

statetax = 1.0625  # State sales tax rate is 6.25% through Jan. 1
citytax = 1.01  # City sales tax rate is 1% through Jan. 1
specialtax = 1.01  # Special sales tax rate is 1% through Jan. 1

In this case, it might not be immediately obvious what each variable represents, so the comments offer helpful, real-world context. The date in the comment also indicates when the code might need to be updated.

Add comments to our code

Examine eva_data_analysis.py. Add as many comments as you think is required to help yourself and others understand what that code is doing.
Commit your changes to your repository. Remember to use an informative commit message.

Show me the solution

Some good comments may look like the example below.

PYTHON


import matplotlib.pyplot as plt
import pandas as pd


# https://data.nasa.gov/resource/eva.json (with modifications)
input_file = open('./eva-data.json', 'r')
output_file = open('./eva-data.csv', 'w')
graph_file = './cumulative_eva_graph.png'

print("--START--")
print(f'Reading JSON file {input_file}')
# Read the data from a JSON file into a Pandas dataframe
eva_df = pd.read_json(input_file, convert_dates=['date'])
eva_df['eva'] = eva_df['eva'].astype(float)
# Clean the data by removing any incomplete rows and sort by date
eva_df.dropna(axis=0, inplace=True)
eva_df.sort_values('date', inplace=True)

print(f'Saving to CSV file {output_file}')
# Save dataframe to CSV file for later analysis
eva_df.to_csv(output_file, index=False)

print(f'Plotting cumulative spacewalk duration and saving to {graph_file}')
# Plot cumulative time spent in space over years
eva_df['duration_hours'] = eva_df['duration'].str.split(":").apply(lambda x: int(x[0]) + int(x[1])/60)
eva_df['cumulative_time'] = eva_df['duration_hours'].cumsum()
plt.plot(eva_df['date'], eva_df['cumulative_time'], 'ko-')
plt.xlabel('Year')
plt.ylabel('Total time spent in space to date (hours)')
plt.tight_layout()
plt.savefig(graph_file)
plt.show()
print("--END--")

Commit changes:

BASH

(venv_spacewalks) $ git add eva_data_analysis.py
(venv_spacewalks) $ git commit -m "Add inline comments to the code"

Separate units of functionality

Functions are a fundamental concept in writing software and are one of the core ways you can organise your code to improve its readability. A function is an isolated section of code that performs a single, specific task that can be simple or complex. It can then be called multiple times with different inputs throughout a codebase, but its definition only needs to appear once.

Breaking up code into functions in this manner benefits readability since the smaller sections are easier to read and understand. Since functions can be reused, codebases naturally begin to follow the Don’t Repeat Yourself principle which prevents software from becoming overly long and confusing. The software also becomes easier to maintain because, if the code encapsulated in a function needs to change, it only needs updating in one place instead of many. As we will learn in a future episode, testing code also becomes simpler when code is written in functions. Each function can be individually checked to ensure it is doing what is intended, which improves confidence in the software as a whole.

Callout

Decomposing code into functions helps with reusability of blocks of code and eliminating repetition, but, equally importantly, it helps with code readability and testing.

Looking at our code, you may notice it contains different pieces of functionality:

reading the data from a JSON file
converting and saving the data in the CSV format
processing/cleaning the data and preparing it for analysis
data analysis and visualising the results

Let’s refactor our code so that reading the data in JSON format into a dataframe (step 1.) and converting it and saving to the CSV format (step 2.) are extracted into separate functions. Let’s name those functions read_json_to_dataframe and write_dataframe_to_csv respectively. The main part of the script should then be simplified to invoke these new functions, while the functions themselves contain the complexity of each of these two steps. We will continue to work on steps 3. and 4. above later on.

After the initial refactoring, our code may look something like the following.

PYTHON


import matplotlib.pyplot as plt
import pandas as pd

def read_json_to_dataframe(input_file):
    print(f'Reading JSON file {input_file}')
    # Read the data from a JSON file into a Pandas dataframe
    eva_df = pd.read_json(input_file, convert_dates=['date'])
    eva_df['eva'] = eva_df['eva'].astype(float)
    # Clean the data by removing any incomplete rows and sort by date
    eva_df.dropna(axis=0, inplace=True)
    eva_df.sort_values('date', inplace=True)
    return eva_df


def write_dataframe_to_csv(df, output_file):
    print(f'Saving to CSV file {output_file}')
    # Save dataframe to CSV file for later analysis
    df.to_csv(output_file, index=False)


# Main code

print("--START--")

input_file = open('./eva-data.json', 'r')
output_file = open('./eva-data.csv', 'w')
graph_file = './cumulative_eva_graph.png'

# Read the data from JSON file
eva_data = read_json_to_dataframe(input_file)

# Convert and export data to CSV file
write_dataframe_to_csv(eva_data, output_file)

print(f'Plotting cumulative spacewalk duration and saving to {graph_file}')
# Plot cumulative time spent in space over years
eva_data['duration_hours'] = eva_data['duration'].str.split(":").apply(lambda x: int(x[0]) + int(x[1])/60)
eva_data['cumulative_time'] = eva_data['duration_hours'].cumsum()
plt.plot(eva_data['date'], eva_data['cumulative_time'], 'ko-')
plt.xlabel('Year')
plt.ylabel('Total time spent in space to date (hours)')
plt.tight_layout()
plt.savefig(graph_file)
plt.show()

print("--END--")

We have chosen to create functions for reading in and writing out data files since this is a very common task within research software. While these functions do not contain that many lines of code due to using the pandas in-built methods that do all the complex data reading, converting and writing operations, it can be useful to package these steps together into reusable functions if you need to read in or write out a lot of similarly structured files and process them in the same way.

Use docstrings to document functions

Now that we have written some functions, it is time to document them so that we can quickly recall (and others looking at our code in the future can understand) what the functions doe without having to read the code.

Docstrings are a specific type of documentation that are provided within functions and Python classes. A function docstring should explain what that particular code is doing, what parameters the function needs (inputs) and what form they should take, what the function outputs (you may see words like ‘returns’ or ‘yields’ here), and errors (if any) that might be raised.

Providing these docstrings helps improve code readability since it makes the function code more transparent and aids understanding. Particularly, docstrings that provide information on the input and output of functions makes it easier to reuse them in other parts of the code, without having to read the full function to understand what needs to be provided and what will be returned.

Python docstrings are defined by enclosing the text with 3 double quotes ("""). This text is also indented to the same level as the code defined beneath it, which is 4 whitespaces by convention.

Example of a single-line docstring

PYTHON

def add(x, y):
    """Add two numbers together"""
    return x + y

Example of a multi-line docstring

PYTHON

def divide(x, y):
    """
    Divide number x by number y.

    Args:
        x: A number to be divided.
        y: A number to divide by.

    Returns:
        float: The division of x by y.
        
    Raises:
        ZeroDivisionError: Cannot divide by zero.
    """
    return x / y

Some projects may have their own guidelines on how to write docstrings, such as numpy. If you are contributing code to a wider project or community, try to follow the guidelines and standards they provide for code style.

As your code grows and becomes more complex, the docstrings can form the content of a reference guide allowing developers to quickly look up how to use the APIs, functions, and classes defined in your codebase. Hence, it is common to find tools that will automatically extract docstrings from your code and generate a website where people can learn about your code without downloading/installing and reading the code files - such as MkDocs.

Let’s write a docstring for the function read_json_to_dataframe we introduced in the previous exercise using the Google Style Python Docstrings Convention. Remember, questions we want to answer when writing the docstring include:

What the function does?
What kind of inputs does the function take? Are they required or optional? Do they have default values?
What output will the function produce?
What exceptions/errors, if any, it can produce?

Our read_json_to_dataframe function fully described by a docstring may look like:

PYTHON

def read_json_to_dataframe(input_file):
    """
    Read the data from a JSON file into a Pandas dataframe.
    Clean the data by removing any incomplete rows and sort by date

    Args:
        input_file_ (str): The path to the JSON file.

    Returns:
         eva_df (pd.DataFrame): The cleaned and sorted data as a dataframe structure
    """
    print(f'Reading JSON file {input_file}')
    # Read the data from a JSON file into a Pandas dataframe
    eva_df = pd.read_json(input_file, convert_dates=['date'])
    eva_df['eva'] = eva_df['eva'].astype(float)
    # Clean the data by removing any incomplete rows and sort by date
    eva_df.dropna(axis=0, inplace=True)
    eva_df.sort_values('date', inplace=True)
    return eva_df

Writing docstrings

Write a docstring for the function write_dataframe_to_csv we introduced earlier.

Show me the solution

Our write_dataframe_to_csv function fully described by a docstring may look like:

PYTHON

def write_dataframe_to_csv(df, output_file):
"""
Write the dataframe to a CSV file.

    Args:
        df (pd.DataFrame): The input dataframe.
        output_file (str): The path to the output CSV file.

    Returns:
        None
    """
    print(f'Saving to CSV file {output_file}')
    # Save dataframe to CSV file for later analysis
    df.to_csv(output_file, index=False)

Finally, our code may look something like the following:

PYTHON


import matplotlib.pyplot as plt
import pandas as pd


def read_json_to_dataframe(input_file):
    """
    Read the data from a JSON file into a Pandas dataframe.
    Clean the data by removing any incomplete rows and sort by date

    Args:
        input_file_ (str): The path to the JSON file.

    Returns:
         eva_df (pd.DataFrame): The cleaned and sorted data as a dataframe structure
    """
    print(f'Reading JSON file {input_file}')
    # Read the data from a JSON file into a Pandas dataframe
    eva_df = pd.read_json(input_file, convert_dates=['date'])
    eva_df['eva'] = eva_df['eva'].astype(float)
    # Clean the data by removing any incomplete rows and sort by date
    eva_df.dropna(axis=0, inplace=True)
    eva_df.sort_values('date', inplace=True)
    return eva_df


def write_dataframe_to_csv(df, output_file):
    """
    Write the dataframe to a CSV file.

    Args:
        df (pd.DataFrame): The input dataframe.
        output_file (str): The path to the output CSV file.

    Returns:
        None
    """
    print(f'Saving to CSV file {output_file}')
    # Save dataframe to CSV file for later analysis
    df.to_csv(output_file, index=False)


# Main code

print("--START--")

input_file = open('./eva-data.json', 'r')
output_file = open('./eva-data.csv', 'w')
graph_file = './cumulative_eva_graph.png'

# Read the data from JSON file
eva_data = read_json_to_dataframe(input_file)

# Convert and export data to CSV file
write_dataframe_to_csv(eva_data, output_file)

print(f'Plotting cumulative spacewalk duration and saving to {graph_file}')
# Plot cumulative time spent in space over years
eva_data['duration_hours'] = eva_data['duration'].str.split(":").apply(lambda x: int(x[0]) + int(x[1])/60)
eva_data['cumulative_time'] = eva_data['duration_hours'].cumsum()
plt.plot(eva_data['date'], eva_data['cumulative_time'], 'ko-')
plt.xlabel('Year')
plt.ylabel('Total time spent in space to date (hours)')
plt.tight_layout()
plt.savefig(graph_file)
plt.show()

print("--END--")

Do not forget to commit any uncommitted changes you may have and then push your work to GitHub.

BASH

(venv_spacewalks) $ git add <your_changed_files>
(venv_spacewalks) $ git commit -m "Your commit message"
(venv_spacewalks) $ git push origin main

Overview

Questions

How can we best structure code?
What is a common code structure (pattern) for creating software that can read input from command line?
What are conventional places to store data, code, results, tests, auxiliary information and metadata within our software or research project?

Objectives

After completing this episode, participants should be able to:

Structure code into smaller, reusable components with a single responsibility/functionality.
Use the common code pattern for creating software that can read input from command line
Follow best practices for organising software/research project directories for improved readability, accessibility and reproducibility.

In the previous episode we have seen some tools and practices that can help up improve readability of our code - including breaking our code into small, reusable functions that perform one specific task. We are going to explore a bit more how using common code structures can improve readability, accessibility and reusability of our code, and will expand these practices on our (research or code) projects as a whole.

Activate your virtual environment

If it is not already active, make sure to activate your virtual environment from the root of the software project directory:

BASH

$ source venv_spacewalks/bin/activate # Mac or Linux
$ source venv_spacewalks/Scripts/activate # Windows
(venv_spacewalks) $

Functions for modular and reusable code

As we have already seen in the previous episode - functions play a key role in creating modular and reusable code. We are going to carry on improving our code following these principles:

Each function should have a single, clear responsibility. This makes functions easier to understand, test, and reuse.
Write functions that can be easily combined or reused with other functions to build more complex functionality.
Functions should accept parameters to allow flexibility and reusability in different contexts; avoid hard-coding values inside functions/code (e.g. data files to read from/write to) and pass them as arguments instead.

Bearing in mind the above principles, we can further simplify the main part of our code by extracting the code to process, analyse our data and plot a graph into a separate function plot_cumulative_time_in_space.

We can further extract the code to convert the spacewalk duration text into a number to allow for arithmetic calculations (into a separate function text_to_duration) and the code to add this numerical data as a new column in our dataset (into a separate function add_duration_hours_variable).

The main part of our code then becomes much simpler and more readable, only containing the invocation of the following three functions:

PYTHON

...
eva_data = read_json_to_dataframe(input_file)
write_dataframe_to_csv(eva_data, output_file)
plot_cumulative_time_in_space(eva_data, graph_file)
...

Remember to add docstrings and comments to the new functions to explain their functionalities.

Our new code (with the three new functions plot_cumulative_time_in_space, text_to_duration and add_duration_hours_variable) may look like the following.

PYTHON



import matplotlib.pyplot as plt
import pandas as pd


def read_json_to_dataframe(input_file):
    """
    Read the data from a JSON file into a Pandas dataframe.
    Clean the data by removing any incomplete rows and sort by date

    Args:
        input_file_ (str): The path to the JSON file.

    Returns:
         eva_df (pd.DataFrame): The cleaned and sorted data as a dataframe structure
    """
    print(f'Reading JSON file {input_file}')
    eva_df = pd.read_json(input_file, convert_dates=['date'])
    eva_df['eva'] = eva_df['eva'].astype(float)
    eva_df.dropna(axis=0, inplace=True)
    eva_df.sort_values('date', inplace=True)
    return eva_df


def write_dataframe_to_csv(df, output_file):
    """
    Write the dataframe to a CSV file.

    Args:
        df (pd.DataFrame): The input dataframe.
        output_file (str): The path to the output CSV file.

    Returns:
        None
    """
    print(f'Saving to CSV file {output_file}')
    df.to_csv(output_file, index=False)

def text_to_duration(duration):
    """
    Convert a text format duration "HH:MM" to duration in hours

    Args:
        duration (str): The text format duration

    Returns:
        duration_hours (float): The duration in hours
    """
    hours, minutes = duration.split(":")
    duration_hours = int(hours) + int(minutes)/6  # there is an intentional bug on this line (should divide by 60 not 6)
    return duration_hours


def add_duration_hours_variable(df):
    """
    Add duration in hours (duration_hours) variable to the dataset

    Args:
        df (pd.DataFrame): The input dataframe.

    Returns:
        df_copy (pd.DataFrame): A copy of df_ with the new duration_hours variable added
    """
    df_copy = df.copy()
    df_copy["duration_hours"] = df_copy["duration"].apply(
        text_to_duration
    )
    return df_copy


def plot_cumulative_time_in_space(df, graph_file):
    """
    Plot the cumulative time spent in space over years

    Convert the duration column from strings to number of hours
    Calculate cumulative sum of durations
    Generate a plot of cumulative time spent in space over years and
    save it to the specified location

    Args:
        df (pd.DataFrame): The input dataframe.
        graph_file (str): The path to the output graph file.

    Returns:
        None
    """
    print(f'Plotting cumulative spacewalk duration and saving to {graph_file}')
    df = add_duration_hours_variable(df)
    df['cumulative_time'] = df['duration_hours'].cumsum()
    plt.plot(df.date, df.cumulative_time, 'ko-')
    plt.xlabel('Year')
    plt.ylabel('Total time spent in space to date (hours)')
    plt.tight_layout()
    plt.savefig(graph_file)
    plt.show()


# Main code

print("--START--")

input_file = open('./eva-data.json', 'r')
output_file = open('./eva-data.csv', 'w')
graph_file = './cumulative_eva_graph.png'

eva_data = read_json_to_dataframe(input_file)

write_dataframe_to_csv(eva_data, output_file)

plot_cumulative_time_in_space(eva_data, graph_file)

print("--END--")

As you may notice, the main part of our code has now been majorly simplified and is much easier to follow.

Command-line interface to code

A common way to structure code is to have a command-line interface to allow the passing of various parameters. For example, we can pass the input data file to be read and the output file to be written to as parameters to our script and avoid hard-coding them. This improves interoperability and reusability of our code as it can now be run over any data file of the same structure, invoked from the command line terminal and integrated into other scripts or workflows/pipelines. For example, another script can produce our input data and can be “chained” with our code in a more complex data analysis pipeline. Another use case would be invoking our script in a loop to automatically analyse a number of input data files (compare that to running the script manually over hundreds or thousands of files - which is slow, error-prone and requires manual intervention).

There is a common code structure (pattern) for writing code with a command-line interface in Python:

PYTHON

# import modules

def main(args):
    # perform some actions

if __name__ == "__main__":
    # perform some actions before main()
    main(args)

In this pattern the main actions performed by the script are contained within the main function (which does not need to be called main, but using this convention helps others in understanding your code). The main function is then called within the if statement __name__ == "__main__", after some other actions have been performed (usually the parsing of command-line arguments, which will be explained below). __name__ is a special variable which is set by the Python interpreter before the execution of any code in the source file. What value is given by the interpreter to __name__ is determined by the manner in which the script is invoked.

If we run the source file directly using the Python interpreter, e.g.:

BASH

$ python3 eva_data_analysis.py

then the interpreter will assign the hard-coded string "__main__" to the __name__ variable:

PYTHON

__name__ = "__main__"
...
# rest of your code

However, if your script is imported by another Python script, e.g. in order to reuse its functions, with:

PYTHON

import eva_data_analysis

then the Python interpreter will assign the name “eva_data_analysis” from the import statement to the __name__ variable (note that import statement matches our script’s name):

PYTHON

__name__ = "eva_data_analysis"
...
# rest of your code

Because of this behaviour of the Python interpreter, we can put any code that should only be executed when running the script directly within the if __name__ == "__main__": structure, allowing the rest of the code within the script to be safely imported by another script if we so wish.

While it may not seem very useful to have your script importable by another script, there are a number of situations in which you would want to do this:

for testing of your code, you can have your testing framework import your script, and run special test functions which then call the main function directly;
where you want to not only be able to run your script from the command-line, but also provide a programmer-friendly application programming interface (API) for advanced users.

We will use the sys library to read the command line arguments passed to our script and make them available in our code as a list - remember to import this library first.

Our modified code will now look as follows.

PYTHON

import json
import csv
import datetime as dt
import matplotlib.pyplot as plt
import pandas as pd
import sys

def main(input_file, output_file, graph_file):
    print("--START--")

    eva_data = read_json_to_dataframe(input_file)

    write_dataframe_to_csv(eva_data, output_file)

    plot_cumulative_time_in_space(eva_data, graph_file)

    print("--END--")

def read_json_to_dataframe(input_file):
    """
    Read the data from a JSON file into a Pandas dataframe.
    Clean the data by removing any incomplete rows and sort by date

    Args:
        input_file_ (str): The path to the JSON file.

    Returns:
         eva_df (pd.DataFrame): The cleaned and sorted data as a dataframe structure
    """
    print(f'Reading JSON file {input_file}')
    eva_df = pd.read_json(input_file, convert_dates=['date'])
    eva_df['eva'] = eva_df['eva'].astype(float)
    eva_df.dropna(axis=0, inplace=True)
    eva_df.sort_values('date', inplace=True)
    return eva_df


def write_dataframe_to_csv(df, output_file):
    """
    Write the dataframe to a CSV file.

    Args:
        df (pd.DataFrame): The input dataframe.
        output_file (str): The path to the output CSV file.

    Returns:
        None
    """
    print(f'Saving to CSV file {output_file}')
    df.to_csv(output_file, index=False)

def text_to_duration(duration):
    """
    Convert a text format duration "HH:MM" to duration in hours

    Args:
        duration (str): The text format duration

    Returns:
        duration_hours (float): The duration in hours
    """
    hours, minutes = duration.split(":")
    duration_hours = int(hours) + int(minutes)/6  # there is an intentional bug on this line (should divide by 60 not 6)
    return duration_hours


def add_duration_hours_variable(df):
    """
    Add duration in hours (duration_hours) variable to the dataset

    Args:
        df (pd.DataFrame): The input dataframe.

    Returns:
        df_copy (pd.DataFrame): A copy of df_ with the new duration_hours variable added
    """
    df_copy = df.copy()
    df_copy["duration_hours"] = df_copy["duration"].apply(
        text_to_duration
    )
    return df_copy


def plot_cumulative_time_in_space(df, graph_file):
    """
    Plot the cumulative time spent in space over years

    Convert the duration column from strings to number of hours
    Calculate cumulative sum of durations
    Generate a plot of cumulative time spent in space over years and
    save it to the specified location

    Args:
        df (pd.DataFrame): The input dataframe.
        graph_file (str): The path to the output graph file.

    Returns:
        None
    """
    print(f'Plotting cumulative spacewalk duration and saving to {graph_file}')
    df = add_duration_hours_variable(df)
    df['cumulative_time'] = df['duration_hours'].cumsum()
    plt.plot(df.date, df.cumulative_time, 'ko-')
    plt.xlabel('Year')
    plt.ylabel('Total time spent in space to date (hours)')
    plt.tight_layout()
    plt.savefig(graph_file)
    plt.show()


if __name__ == "__main__":

    if len(sys.argv) < 3:
        input_file = './eva-data.json'
        output_file = './eva-data.csv'
        print(f'Using default input and output filenames')
    else:
        input_file = sys.argv[1]
        output_file = sys.argv[2]
        print('Using custom input and output filenames')

    graph_file = './cumulative_eva_graph.png'
    main(input_file, output_file, graph_file)

We can now run our script from the command line passing the JSON input data file and CSV output data file as:

BASH

(venv_spacewalks) $ python eva_data_analysis.py eva-data.json eva-data.csv

Remember to commit our changes.

BASH

(venv_spacewalks) $ git status
(venv_spacewalks) $ git add eva_data_analysis.py
(venv_spacewalks) $ git commit -m "Add command line functionality to script"

Directory structure for software projects

Expanding on the code structure theme, following conventions on consistent and informative directory structure for your projects will ensure people will immediately know where to find things within your project, especially helpful for long-term research projects or when working in teams. The directory structure for organising your research software project (or research projects in general) involves creating a clear and logical layout for files and data, ensuring easy navigation, collaboration and reproducibility.

Below are some good practices for setting up and maintaining a research project directory structure.

Top-level directory
- Put all files related to a project into a single directory
- Choose a meaningful name that reflects the project’s purpose or topic.
Subdirectories - organise the project into clear, well-labeled sub-directories based on the type of content. Common categories include:
- Data - store raw, intermediate, and processed data in separate sub-directories to maintain clarity and avoid overwriting and losing your raw data
- Code/scripts/src - for storing your source code
- Results - for storing analysis outputs, summary statistics, or any data generated after processing.
- Documentation - include a detailed project description and documentation on how the project is organised, methodologies, and file dependencies.
- Figures/Plots - store all visualisations like charts, graphs, and figures generated from the analysis (these can also go in the results directory).
- References - a folder for research papers, articles, or any other literature cited or referenced in the project.
Naming conventions
- Avoid special characters or spaces (they can cause errors when read by computers); use underscores (_) or hyphens (-) instead
- Name files to reflect their contents, version, or date (or use version control to track different versions).
Use version control
- Code and data should be version controlled; you can also version control manuscripts, results, etc.
- If data files are too large (or contain sensitive information) to track by version control, untrack them using .gitignore
- Use tags/releases to mark specific versions of results (a version submitted to a journal, dissertation version, poster version, etc.) so as to avoid using version numbers in file names and proliferation of different files.

OUTPUT

project_name/
├── README.md             # overview of the project
├── data/                 # data files used in the project
│   ├── README.md         # describes where data came from
│   ├── raw/
│   └── processed/
├── manuscript/           # manuscript describing the results
├── results/              # results of the analysis (data, tables)
│   ├── preliminary/
│   └── final/
├── figures/              # results of the analysis (figures)
│   ├── comparison_plot.png
│   └── regression_chart.pdf
├── src/                  # contains source code for the project
│   ├── LICENSE           # license for your code
│   ├── requirements.txt  # software requirements and dependencies
│   ├── main_script.py    # main script/code entry point
│   └── ...
├── doc/                  # documentation for your project
├── index.rst             # entry point into the documentation website
└── ...

Challenge

Refactor your software project so that input data is stored in data/ directory and results (the graph and CSV data files) saved in results/ directory. Remember to create the results/ directory or your code will fail.

Show me the solution

PYTHON

import matplotlib.pyplot as plt
import pandas as pd
import sys

# https://data.nasa.gov/resource/eva.json (with modifications)

def main(input_file, output_file, graph_file):
    print("--START--")

    eva_data = read_json_to_dataframe(input_file)

    write_dataframe_to_csv(eva_data, output_file)

    plot_cumulative_time_in_space(eva_data, graph_file)

    print("--END--")

def read_json_to_dataframe(input_file):
    """
    Read the data from a JSON file into a Pandas dataframe.
    Clean the data by removing any incomplete rows and sort by date

    Args:
        input_file_ (str): The path to the JSON file.

    Returns:
         eva_df (pd.DataFrame): The cleaned and sorted data as a dataframe structure
    """
    print(f'Reading JSON file {input_file}')
    eva_df = pd.read_json(input_file, convert_dates=['date'])
    eva_df['eva'] = eva_df['eva'].astype(float)
    eva_df.dropna(axis=0, inplace=True)
    eva_df.sort_values('date', inplace=True)
    return eva_df


def write_dataframe_to_csv(df, output_file):
    """
    Write the dataframe to a CSV file.

    Args:
        df (pd.DataFrame): The input dataframe.
        output_file (str): The path to the output CSV file.

    Returns:
        None
    """
    print(f'Saving to CSV file {output_file}')
    df.to_csv(output_file, index=False)

def text_to_duration(duration):
    """
    Convert a text format duration "HH:MM" to duration in hours

    Args:
        duration (str): The text format duration

    Returns:
        duration_hours (float): The duration in hours
    """
    hours, minutes = duration.split(":")
    duration_hours = int(hours) + int(minutes)/6  # there is an intentional bug on this line (should divide by 60 not 6)
    return duration_hours


def add_duration_hours_variable(df):
    """
    Add duration in hours (duration_hours) variable to the dataset

    Args:
        df (pd.DataFrame): The input dataframe.

    Returns:
        df_copy (pd.DataFrame): A copy of df_ with the new duration_hours variable added
    """
    df_copy = df.copy()
    df_copy["duration_hours"] = df_copy["duration"].apply(
        text_to_duration
    )
    return df_copy


def plot_cumulative_time_in_space(df, graph_file):
    """
    Plot the cumulative time spent in space over years

    Convert the duration column from strings to number of hours
    Calculate cumulative sum of durations
    Generate a plot of cumulative time spent in space over years and
    save it to the specified location

    Args:
        df (pd.DataFrame): The input dataframe.
        graph_file (str): The path to the output graph file.

    Returns:
        None
    """
    print(f'Plotting cumulative spacewalk duration and saving to {graph_file}')
    df = add_duration_hours_variable(df)
    df['cumulative_time'] = df['duration_hours'].cumsum()
    plt.plot(df.date, df.cumulative_time, 'ko-')
    plt.xlabel('Year')
    plt.ylabel('Total time spent in space to date (hours)')
    plt.tight_layout()
    plt.savefig(graph_file)
    plt.show()


if __name__ == "__main__":

    if len(sys.argv) < 3:
        input_file = 'data/eva-data.json'
        output_file = 'results/eva-data.csv'
        print(f'Using default input and output filenames')
    else:
        input_file = sys.argv[1]
        output_file = sys.argv[2]
        print('Using custom input and output filenames')

    graph_file = 'results/cumulative_eva_graph.png'
    main(input_file, output_file, graph_file)

Remember to commit your latest changes:

BASH

(venv_spacewalks) $ git status
(venv_spacewalks) $ git add eva_data_analysis.py data results
(venv_spacewalks) $ git commit -m "Update project's directory structure"

Overview

Questions

How can we verify that our code is correct?
How can we automate our software tests?
What makes a “good” test?
Which parts of our code should we prioritise for testing?

Objectives

After completing this episode, participants should be able to:

Explain why code testing is important and how this supports FAIR software.
Describe the different types of software tests (unit tests, integration tests, regression tests).
Implement unit tests to verify that function behave as expected using the Python testing framework pytest.
Interpret the output from pytest to identify which functions are not behaving as expected.
Write tests using typical values, edge cases and invalid inputs to ensure that the code can handle extreme values and invalid inputs appropriately.
Evaluate code coverage to identify how much of the codebase is being tested and identify areas that need further tests.

Now that we have improved the structure and readability of our code - it is much easier to test its functionality and improve it further. The goal of software testing is to check that the actual results produced by a piece of code meet our expectations, i.e. are correct.

Activate your virtual environment

If it is not already active, make sure to activate your virtual environment from the root of the software project directory:

BASH

$ source venv_spacewalks/bin/activate # Mac or Linux
$ source venv_spacewalks/Scripts/activate # Windows
(venv_spacewalks) $

Why use software testing?

Adopting software testing as part of our research workflow helps us to conduct better research and produce FAIR software:

Software testing can help us be more productive as it helps us to identify and fix problems with our code early and quickly and allows us to demonstrate to ourselves and others that our code does what we claim. More importantly, we can share our tests alongside our code, allowing others to verify our software for themselves.
The act of writing tests encourages to structure our code as individual functions and often results in a more readable, modular and maintainable codebase that is easier to extend or repurpose.
Software testing improves the accessibility and reusability of our code - well-written software tests capture the expected behaviour of our code and can be used alongside documentation to help other developers quickly make sense of our code. In addition, a well tested codebase allows developers to experiment with new features safe in the knowledge that tests will reveal if their changes have broken any existing functionality.
Software testing underpins the FAIR process by giving us the confidence to engage in open research practices - if we are not sure that our code works as intended and produces accurate results, we are unlikely to feel confident about sharing our code with others. Software testing brings piece of mind by providing a step-by-step approach that we can apply to verify that our code is correct.

Types of software tests

There are many different types of software tests, including:

Unit tests focus on testing individual functions in isolation. They ensure that each small part of the software performs as intended. By verifying the correctness of these individual units, we can catch errors early in the development process.
Integration tests check how different parts of the code e.g. functions work together.
Regression tests are used to ensure that new changes or updates to the codebase do not adversely affect the existing functionality. They involve checking whether a program or part of a program still generates the same results after changes have been made.
End-to-end tests are a special type of integration testing which checks that a program as a whole behaves as expected.

In this course, our primary focus will be on unit testing. However, the concepts and techniques we cover will provide a solid foundation applicable to other types of testing.

Types of software tests

Fill in the blanks in the sentences below:

__________ tests compare the ______ output of a program to its ________ output to demonstrate correctness.
Unit tests compare the actual output of a ______ ________ to the expected output to demonstrate correctness.
__________ tests check that results have not changed since the previous test run.
__________ tests check that two or more parts of a program are working together correctly.

Show me the solution

End-to-end tests compare the actual output of a program to the expected output to demonstrate correctness.
Unit tests compare the actual output of a single function to the expected output to demonstrate correctness.
Regression tests check that results have not changed since the previous test run.
Integration tests check that two or more parts of a program are working together correctly.

Informal testing

How should we test our code? One approach is to copy/paste the code or a function into a Python terminal (different from a command line terminal), which allows you to interact with the Python interpreter more directly.
From the Python terminal we can then run one function or a piece of code at a time and check that they behave as expected. As input to our code/function we are testing, we typically use some input values for which we know what the correct return value should be.

Let’s do this for our text_to_duration function. Recall that the text_to_duration function converts a spacewalk duration stored as a string in format “HH:MM” to a duration in hours - e.g. duration 01:15 (1 hour and 15 minutes) should return a numerical value of 1.25.

PYTHON

def text_to_duration(duration):
    """
    Convert a text format duration "HH:MM" to duration in hours

    Args:
        duration (str): The text format duration

    Returns:
        duration_hours (float): The duration in hours
    """
    hours, minutes = duration.split(":")
    duration_hours = int(hours) + int(minutes)/6
    return duration_hours

To start a Python terminal, you simply type python3 (with no other parameters) from the root directory of your project in a command line terminal.

BASH

(venv_spacewalks)$ python3

This will open an interactive Python terminal for you, which may look like this:

PYTHON

(venv_spacewalks) mbassan2@C-U-LOSXQ677L astronaut-data-analysis % python3
Python 3.11.7 (main, Dec  4 2023, 18:10:11) [Clang 15.0.0 (clang-1500.1.0.2.5)] on darwin
Type "help", "copyright", "credits" or "license" for more information.
>>>

Once inside the Python terminal, you can start typing Python code. The Python terminal will interactively run your code and return and print results. We could copy and paste the code of our text_to_duration function, but it is much simpler and more elegant to import and then invoke it.

PYTHON

>>> from eva_data_analysis import text_to_duration
>>> text_to_duration("10:00")
10.0

So, we have invoked our function with the value “10:00” and it returned the floating point value “10.0” as expected.

We can then further explore the behaviour of our function by running:

PYTHON

>>> text_to_duration("00:00")
0.0

This all seems correct so far.

Testing code in this “informal” way in an important process to go through as we draft our code for the first time. Another tool that can help here is the Jupyter Notebook - like the Python terminal, the Jupyter Notebook is an interactive environment for writing and running code. It is a GUI tool which supports all kinds of interactive outputs, including many interactive visualisation libraries.

However, there are some serious drawbacks to this approach if used as our only form of testing.

What are the limitations of informally testing code? (5 minutes)

Think about the questions below. Your instructors may ask you to share your answers in a shared notes document and/or discuss them with other participants.

Why might we choose to test our code informally?
What are the limitations of relying solely on informal tests to verify that a piece of code is behaving as expected?

Show me the solution

It can be tempting to test our code informally because this approach:

is quick and easy
provides immediate feedback

However, there are limitations to this approach:

Working interactively is error prone
We must reload our function in Python terminal each time we change our code
We must repeat our tests every time we update our code which is time consuming
We must rely on memory to keep track of how we have tested our code, e.g. what input values we tried
We must rely on memory to keep track of which functions have been tested and which have not (informal testing may work well on smaller pieces of code but it becomes unpractical for a large codebase)
Once we close the Python terminal, we lose all the test scenarios we have tried

Formal testing

We can overcome some of these limitations by formalising our testing process. A formal approach to testing our code is to write dedicated test functions to check it. These test functions:

Run the function we want to test - the target function with known inputs
Compare the output to known, valid results
Raise an error if the function’s actual output does not match the expected output
Are recorded in a test script that can be re-run on demand.

Let’s explore this process by writing some formal tests for our text_to_duration function.

In VS Code, create a new Python file test_code.py in the root of our project directory to store our tests.

Like before in the Python terminal, we need to import text_to_duration into our test script. Then, we add our first test function:

PYTHON


from eva_data_analysis import text_to_duration

def test_text_to_duration_integer():
    input_value = "10:00"
    test_result = text_to_duration("10:00") == 10
    print(f"text_to_duration('10:00') == 10? {test_result}")

test_text_to_duration_integer()

We can run this code from the command line terminal as:

BASH

(venv_spacewalks)$ python3 test_code.py

This test checks that when we apply text_to_duration to input value 10:00, the output matches the expected value of 10.

In this example, we use a print statement to report whether the actual output from text_to_duration meets our expectations.

However, this does not meet our requirement to “Raise an error if the function’s output does not match the expected output” and means that we must carefully read our test function’s output to identify whether it has failed.

To ensure that our code raises an error if the function’s output does not match the expected output, we use Python’s assert statement. The assert statement in Python checks whether a condition is True or False. If the statement is True, assert does not return a value and the code continues to run. However, if the statement is False, assert raises an AssertError.

Let’s rewrite our test with an assert statement:

PYTHON


from eva_data_analysis import text_to_duration

def test_text_to_duration_integer():
    assert text_to_duration("10:00") == 10

test_text_to_duration_integer()

Notice that when we run test_text_to_duration_integer(), nothing happens - there is no output. That is because our function is working correctly and returning the expected value of 10.

Let’s add another test to check what happens when duration is not an integer number and if our function can handle durations with a non-zero minute component, and rerun our test code.

PYTHON

from eva_data_analysis import text_to_duration

def test_text_to_duration_float():
    assert text_to_duration("10:15") == 10.25

def test_text_to_duration_integer():
    assert text_to_duration("10:00") == 10

test_text_to_duration_float()
test_text_to_duration_integer()

ERROR

(venv_spacewalks) $ python3 test_code.py
Traceback (most recent call last):
  File "/Users/user/Desktop/spacewalks/test_code.py", line 9, in <module>
    test_text_to_duration_float()
  File "/Users/user/Desktop/spacewalks/test_code.py", line 4, in test_text_to_duration_float
    assert text_to_duration("10:15") == 10.25
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
AssertionError

Notice that this time, our test test_text_to_duration_float fails. Our assert statement has raised an AssertionError - a clear signal that there is a problem in our code that we need to fix.

We know that duration 10:15 should be converted to number 10.25. What is wrong with our code? If we look at our text_to_duration function, we may identify the following line of our code as problematic:

PYTHON

def text_to_duration(duration):
    ...
    duration_hours = int(hours) + int(minutes)/6 
    ...

You may notice that our conversion code is wrong - the minutes component should have been divided by 60 and not 6. We were able to spot this tiny bug only by testing our code (note that just by looking at the result graph there is not way to spot incorrect results).

Let’s fix the problematic line and rerun out tests.

PYTHON

...
duration_hours = int(hours) + int(minutes)/60 
...

This time our tests run without problem.

Should we add more tests or the tests we have so far are enough? What happens if our duration value is 10:20 (ten hours and 20 minutes) and our result is not a rational floating point number (like 10.25) but an irrational number such as 10.333333333? Let’s tests for this.

PYTHON

from eva_data_analysis import text_to_duration

def test_text_to_duration_float():
    assert text_to_duration("10:20") == 10.333333

def test_text_to_duration_integer():
    assert text_to_duration("10:00") == 10

test_text_to_duration_float()
test_text_to_duration_integer()

ERROR

(venv_spacewalks) $ python3 test_code.py
Traceback (most recent call last):
  File "/Users/user/work/SSI/lessons/astronaut-data-analysis/test_code.py", line 17, in <module>
    test_text_to_duration_float()
  File "/Users/user/work/SSI/lessons/astronaut-data-analysis/test_code.py", line 9, in test_text_to_duration_float
    assert text_to_duration("10:20") == 10.333333
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
AssertionError

On computer systems, representation of irrational numbers is typically not exact as they do not have an exact binary representation. For this reason, we cannot use a simple double equals sign (==) to compare the equality of floating point numbers. Instead, we check that our floating point numbers are equal within a very small tolerance (e.g. 1e-5). Hence, our code should look like:

PYTHON

...
def test_text_to_duration_float():
    assert abs(text_to_duration("10:20") - 10.33333333) < 1e-5
...

You may have noticed that we have to repeat a lot of code to add each individual test for each test case. You may also have noticed that our test script stopped after the first test failure and none of the tests after that were run. To run our remaining tests we would have to manually comment out our failing test and re-run the test script. As our code base grows, testing in this way becomes cumbersome and error-prone. These limitations can be overcome by automating our tests using a testing framework.

Testing frameworks

Testing frameworks can automatically find all the tests in our code base, run all of them (so we do not have to invoke them explicitly or, even worse, forget to invoke them), and present the test results as a readable summary.

We will use the Python testing framework pytest with its code coverage extension pytest-cov. To install these libraries into our virtual environment, from the command line terminal do:

BASH

(venv_spacewalks) $ python3 -m pip install pytest pytest-cov

Let’s make sure that our tests are ready to work with pytest.

pytest automatically discovers tests based on specific naming patterns. It looks for files that start with “test_” or end with “_test.py”. Then, within these files, pytest looks for functions that start with “test_”. Our test file already meets these requirements, so there is nothing to do here. However, our script does contain lines to run each of our test functions. These are no-longer required as pytest will run our tests so we can remove them:
PYTHON
```
# Delete these 2 lines
test_text_to_duration_float()
test_text_to_duration_integer()
```
It is also conventional when working with a testing framework to place test files in a tests directory at the root of our project and to name each test file after the code file that it targets. This helps in maintaining a clean structure and makes it easier for others to understand where the tests are located.

A set of tests for a given piece of code is called a test suite. Our test suite is currently located in the root folder of our project. Let’s move it to a dedicated test folder and rename our test_code.py file to test_eva_analysis.py.

You can do it from VS Code or by typing the following commands in the command line terminal:

BASH

(venv_spacewalks) $ mkdir tests
(venv_spacewalks) $ mv test_code.py tests/test_eva_analysis.py

Before we re-run our tests using pytest, let’s update our second test to use pytest’s function approx() which is specifically intended for comparing floating point numbers within a tolerance.

PYTHON

import pytest
from eva_data_analysis import text_to_duration

def test_text_to_duration_float():
    assert text_to_duration("10:20") == pytest.approx(10.33333333)

def test_text_to_duration_integer():
    assert text_to_duration("10:00") == 10

Let’s also add some inline comments to clarify what each test is doing and expand our syntax to highlight the logic behind our approach:

PYTHON

import pytest
from eva_data_analysis import text_to_duration

def test_text_to_duration_float():
    """
    Test that text_to_duration returns expected ground truth values
    for typical durations with a non-zero minute component
    """
    actual_result = text_to_duration("10:20") 
    expected_result = 10.33333333
    assert actual_result == pytest.approx(expected_result)
    
def test_text_to_duration_integer():
    """
    Test that text_to_duration returns expected ground truth values
    for typical whole hour durations 
    """
    actual_result =  text_to_duration("10:00")
    expected_result = 10
    assert actual_result == expected_result

Writing our tests this way highlights the key idea that each test should compare the actual results returned by our function with expected values.

Similarly, writing inline comments for our tests that complete the sentence “Test that …” helps us to understand what each test is doing and why it is needed.

Before running out tests with pytest, let’s reintroduce our old bug in function text_to_duration that affects the durations with a non-zero minute component like “10:20” but not those that are whole hours, e.g. “10:00”:

PYTHON

    ...
    duration_hours = int(hours) + int(minutes)/6  # Divide by 6 instead of 60
    ...

Finally, let’s run our tests with pytest from our project’s root directory (and not tests directory):

BASH

(venv_spacewalks) $ python3 -m pytest

ERROR

========================================== test session starts ===========================================
platform darwin -- Python 3.11.7, pytest-8.3.3, pluggy-1.5.0
rootdir: /Users/user/work/SSI/lessons/astronaut-data-analysis-not-so-good
plugins: cov-5.0.0
collected 2 items

tests/test_code.py F.                                                                                                                                                                                                                                                                                           [100%]

================================================ FAILURES ================================================
________________________________________ test_text_to_duration_float _____________________________________

    def test_text_to_duration_float():
>       assert text_to_duration("10:20") == pytest.approx(10.33333333)
E       assert 13.333333333333334 == 10.33333333 ± 1.0e-05
E
E         comparison failed
E         Obtained: 13.333333333333334
E         Expected: 10.33333333 ± 1.0e-05

tests/test_code.py:5: AssertionError
=========================================== short test summary info =======================================
FAILED tests/test_code.py::test_text_to_duration_float - assert 13.333333333333334 == 10.33333333 ± 1.0e-05
========================================= 1 failed, 1 passed in 0.67s =====================================

From the above output from pytest’s execution of out tests, we notice that:

If a test function finishes without triggering an assertion, the test is considered successful and is marked with a dot (.).
If an assertion fails or an error occurs, the test is marked as a failure with an F, and the output includes details about the error to help identify what went wrong.

Let’s fix our bug once again, and rerun our tests using pytest.

OUTPUT

========================================== test session starts ===========================================
platform darwin -- Python 3.11.7, pytest-8.3.3, pluggy-1.5.0
rootdir: /Users/user/work/SSI/lessons/astronaut-data-analysis-not-so-good
plugins: cov-5.0.0
collected 2 items

tests/test_code.py ..                                                                                                                                                                                                                                                                                           [100%]

=========================================== 2 passed in 0.63s =============================================

This time, all out tests passed.

Interpreting pytest output

A colleague has asked you to conduct a pre-publication review of their code which analyses time spent in space by various individual astronauts.

You tested their code using pytest, and got the following output. Inspect it and answer the questions below.

Example `pytest` output

OUTPUT

============================================================ test session starts
platform darwin -- Python 3.12.3, pytest-8.2.2, pluggy-1.5.0
rootdir: /Users/Desktop/AnneResearcher/projects/Spacetravel
collected 9 items

tests/test_analyse.py FF....                                              [ 66%]
tests/test_prepare.py s..                                                 [100%]

====================================================================== FAILURES
____________________________________________________________ test_total_duration

    def test_total_duration():

      durations = [10, 15, 20, 5]
      expected  = 50/60
      actual  = calculate_total_duration(durations)
>     assert actual == pytest.approx(expected)
E     assert 8.333333333333334 == 0.8333333333333334 ± 8.3e-07
E
E       comparison failed
E       Obtained: 8.333333333333334
E       Expected: 0.8333333333333334 ± 8.3e-07

tests/test_analyse.py:9: AssertionError
______________________________________________________________________________ test_mean_duration

    def test_mean_duration():
       durations = [10, 15, 20, 5]

       expected = 12.5/60
>      actual  = calculate_mean_duration(durations)

tests/test_analyse.py:15:
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _

durations = [10, 15, 20, 5]

    def calculate_mean_duration(durations):
        """
        Calculate the mean of a list of durations.
        """
        total_duration = sum(durations)/60
>       mean_duration = total_duration / length(durations)
E       NameError: name 'length' is not defined

Spacetravel.py:45: NameError
=========================================================================== short test summary info
FAILED tests/test_analyse.py::test_total_duration - assert 8.333333333333334 == 0.8333333333333334 ± 8.3e-07
FAILED tests/test_analyse.py::test_mean_duration - NameError: name 'length' is not defined
============================================================== 2 failed, 6 passed, 1 skipped in 0.02s

How many tests has our colleague included in the test suite?
The first test in test_prepare.py has a status of s; what does this mean?
How many tests failed?
Why did “test_total_duration” fail?
Why did “test_mean_duration” fail?

Show me the solution

9 tests were detected in the test suite
s - stands for “skipped”,
2 tests failed: the first and second tests in test file test_analyse.py
test_total_duration failed because the calculated total duration differs from the expected value by a factor of 10 i.e. the assertion actual == pytest.approx(expected) evaluated to False
test_mean_duration failed because there is a syntax error in calculate_mean_duration. Our colleague has used the command length (not a python command) instead of len. As a result, running the function returns a NameError rather than a calculated value and the test assertion evaluates to False.

Test suite design

We now have the tools in place to automatically run tests. However, that alone is not enough to properly test code. We will now look into what makes a good test suite and good practices for testing code.

Let’s start by considering the following scenario. A collaborator on our project has sent us the following code which adds a new column called crew_size to our data containing the number of astronauts participating in any given spacewalk. How do we know that it works as intended and that it will not break the rest of our code? For this, we need to write a test suite with a comprehensive coverage of the new code.

PYTHON

import matplotlib.pyplot as plt
import pandas as pd
import sys
import re # added this line

# https://data.nasa.gov/resource/eva.json (with modifications)

def main(input_file, output_file, graph_file):
    print("--START--")

    eva_data = read_json_to_dataframe(input_file)

    eva_data = add_crew_size_column(eva_data) # added this line

    write_dataframe_to_csv(eva_data, output_file)

    plot_cumulative_time_in_space(eva_data, graph_file)

    print("--END--")

... 

def calculate_crew_size(crew):
    """
    Calculate the size of the crew for a single crew entry

    Args:
        crew (str): The text entry in the crew column containing a list of crew member names

    Returns:
        int: The crew size
    """
    if crew.split() == []:
        return None
    else:
        return len(re.split(r';', crew))-1

def add_crew_size_column(df):
    """
    Add crew_size column to the dataset containing the value of the crew size

    Args:
        df (pd.DataFrame): The input data frame.

    Returns:
        df_copy (pd.DataFrame): A copy of df with the new crew_size variable added
    """
    print('Adding crew size variable (crew_size) to dataset')
    df_copy = df.copy()
    df_copy["crew_size"] = df_copy["crew"].apply(
        calculate_crew_size
    )
    return df_copy
...

Writing good tests

The aim of writing good tests is to verify that each of our functions behaves as expected with the full range of inputs that it might encounter. It is helpful to consider each argument of a function in turn and identify the range of typical values it can take. Once we have identified this typical range or ranges (where a function takes more than one argument), we should:

Test all values at the edge of the range
Test at least one interior point
Test invalid values

Let’s have a look at the calculate_crew_size function from our colleague’s new code and write some tests for it.

Unit tests for calculate_crew_size

Implement unit tests for the calculate_crew_size function. Cover typical cases and edge cases.

Hint - use the following template when writing tests:

def test_MYFUNCTION (): # FIXME
    """
    Test that ...   #FIXME
    """

    # Typical value 1
    actual_result =  _______________ #FIXME
    expected_result = ______________ #FIXME
    assert actual_result == expected_result

    # Typical value 2
    actual_result =  _______________ #FIXME
    expected_result = ______________ #FIXME
    assert actual_result == expected_result

Show me the solution

We can add the following test functions to out test suite.

PYTHON

import pytest
from eva_data_analysis import (
    text_to_duration,
    calculate_crew_size
)

...

def test_calculate_crew_size():
    """
    Test that calculate_crew_size returns expected ground truth values
    for typical crew values
    """
    actual_result = calculate_crew_size("Valentina Tereshkova;")
    expected_result = 1
    assert actual_result == expected_result

    actual_result = calculate_crew_size("Judith Resnik; Sally Ride;")
    expected_result = 2
    assert actual_result == expected_result

# Edge cases
def test_calculate_crew_size_edge_cases():
    """
    Test that calculate_crew_size returns expected ground truth values
    for edge case where crew is an empty string
    """
    actual_result = calculate_crew_size("")
    assert actual_result is None

Let’s run out tests:

BASH

(venv_spacewalks) $ python3 -m pytest

Parameterising tests

Looking at out new test functions, we may notice that they do not follow the “Don’t Repeat Yourself principle” which prevents software - including testing code - from becoming repetitive and too long. In our test code, a small block of code is repeated twice with different input values:

PYTHON

def test_calculate_crew_size():
    """
    Test that calculate_crew_size returns expected ground truth values
    for typical crew values
    """
    actual_result = calculate_crew_size("Valentina Tereshkova;")
    expected_result = 1
    assert actual_result == expected_result

    actual_result = calculate_crew_size("Judith Resnik; Sally Ride;")
    expected_result = 2
    assert actual_result == expected_result

To avoid such repetitions in our test code, we use test parameterisation. This allows us to apply our test function to a list of input/expected output pairs without the need for repetition. To parameterise the test_calculate_crew_size function, we can rewrite is as follows:

PYTHON

@pytest.mark.parametrize("input_value, expected_result", [
    ("Valentina Tereshkova;", 1),
    ("Judith Resnik; Sally Ride;", 2),
])
def test_calculate_crew_size(input_value, expected_result):
    """
    Test that calculate_crew_size returns expected ground truth values
    for typical crew values
    """
    actual_result = calculate_crew_size(input_value)
    assert actual_result == expected_result

Notice the following key changes to our code:

The unparameterised version of test_calculate_crew_size function did not have any arguments and our input/expected values were all defined in the body of our test function.
In the parameterised version of test_calculate_crew_size, the body of our test function has been rewritten as a parameterised block of code that uses the variables input_value and expected_result which are now arguments of the test function.
A Python decorator @pytest.mark.parametrize is placed immediately before the test function and indicates that it should be run once for each set of parameters provided.

Callout

In Python, a decorator is a function that can modify the behaviour of another function. @pytest.mark.parametrize is a decorator provided by pytest that modifies the behaviour of our test function by running it multiple times - once for each set of inputs. This decorator takes two main arguments:

Parameter names: a string with the names of the parameters that the test function will accept, separated by commas – in this case “input_value” and “expected_value”
Parameter values: a list of tuples, where each tuple contains the values for the parameters specified in the first argument.

As you can see, the parameterised version of our test function is shorter, more readable and easier to maintain.

Just enough tests

In this episode, so far we have (only) written tests for two individual functions: text_to_duration and calculate_crew_size.

We can quantify the proportion of our code base that is run (also referred to as “exercised”) by a given test suite using a metric called code coverage:

\[ \text{Line Coverage} = \left( \frac{\text{Number of Executed Lines}}{\text{Total Number of Executable Lines}} \right) \times 100 \]

We can calculate our test coverage using the pytest-cov library as follows.

BASH

(venv_spacewalks) $ python3 -m pytest --cov

OUTPUT

========================================================== test session starts
platform darwin -- Python 3.12.3, pytest-8.2.2, pluggy-1.5.0
rootdir: /Users/AnnResearcher/Desktop/Spacewalks
plugins: cov-5.0.0
collected 4 items

tests/test_eva_data_analysis.py ....                                                                                               [100%]

---------- coverage: platform darwin, python 3.12.3-final-0 ----------
Name                              Stmts   Miss  Cover
-----------------------------------------------------
eva_data_analysis.py                 56     38    32%
tests/test_eva_data_analysis.py      20      0   100%
-----------------------------------------------------
TOTAL                                76     38    50%


=========================================================== 4 passed in 1.04s

To get an in-depth report about which parts of our code are tested and which are not, we can add the option --cov-report=html.

BASH

(venv_spacewalks) $ python3 -m pytest --cov --cov-report=html

This option generates a folder htmlcov in the project root directory containing a code coverage report in HTML format. This provides structured information about our test coverage including:

a table showing the proportion of lines in each function that are currently tested, and
an annotated copy of our code where untested lines are highlighted in red.

Ideally, all the lines of code in our code base should be exercised by at least one test. However, if we lack the time and resources to test every line of our code we should:

avoid testing Python’s built-in functions or functions imported from well-known and well-tested libraries like pandas or numpy.
focus on the the parts of our code that carry the greatest “reputational risk”, i.e. that could affect the accuracy of our reported results.

Callout

Test coverage of less than 100% indicates that more testing may be helpful.

Test coverage of 100% does not mean that our code is bug-free.

Evaluating code coverage

Generate the code coverage report for your software using the python3 -m pytest --cov --cov-report=html command.

Inspect the htmlcov folder created by the above command in the root directory of your propject, then open the htmlcov/index.html file in a Web browser and extract the following information:

What proportion of the code base is currently “not” exercised by the test suite?
Which functions in our code base are currently untested?

Show me the solution

You can find this information on the “Files” tab of the HTML report saved in the htmlcov/index.html file. The proportion of the code base NOT covered by our tests is 68% (100% - 32%) - this may differ for your version of the code.
You can find this information on the “Functions” tab of the HTML report. The following functions in our code base are currently untested:
- read_json_to_dataframe
- write_dataframe_to_csv
- add_duration_hours_variable
- plot_cumulative_time_in_space
- add_crew_size_variable

At this point, now is a good time to commit our test suite to our codebase and push the changes to GitHub.

BASH

(venv_spacewalks) $ git add eva_data_analysis.py 
(venv_spacewalks) $ git commit -m "Add additional analysis functions"
(venv_spacewalks) $ git add tests/
(venv_spacewalks) $ git commit -m "Add test suite"
(venv_spacewalks) $ python3 -m pip freeze > requirements.txt
(venv_spacewalks) $ git add requirements.txt
(venv_spacewalks) $ git commit -m "Added pytest and pytest-cov libraries."
(venv_spacewalks) $ git push origin main

(Optional) More practice with a test suite

There is an optional exercise to implement additional tests and practice writing tests some more.

Continuous Integration for automated testing

Continuous Integration (CI) services provide the infrastructure to automatically run every test function in the test code suite every time changes are pushed to a remote repository. There is an extra episode on configuring CI for automated tests on GitHub for some additional reading.

Summary

During this episode, we have covered how to use software tests to verify the correctness of our code. We have seen how to write a unit test, how to manage and run our tests using the pytest framework and how identify which parts of our code require additional testing using test coverage reports.

These skills reduce the probability that there will be a mistake in our code and support reproducible research by giving us the confidence to engage in open research practices. Tests also document the intended behaviour of our code for other developers and mean that we can experiment with changes to our code knowing that our tests will let us know if we break any existing functionality. In other words, software testing supports the FAIR software principles by making our code more accessible and reusable.

Overview

Questions

How should we document our code?
Why are documentation and repository metadata important and how they support FAIR software?
What are the minimum elements of documentation needed to support FAIR software?

Objectives

After completing this episode, participants should be able to:

Use a README file to provide an overview and a CITATION.cff file to add citation instructions to a code repository
Describe the main types of software documentation (tutorials, how to guides, reference and explanation).
Apply a documentation framework to write effective documentation of any type.
Describe the different formats available for delivering software documentation (Markdown files, wikis, static webpages).
Implement MkDocs to generate and manage comprehensive project documentation

We have seen how writing inline comments and docstrings within our code can help with improving its readability. The purpose of software documentation is to communicate other important information about our software (its purpose, dependencies, how to install and run it, etc.) to the people who need it – both users and developers.

Activate your virtual environment

If it is not already active, make sure to activate your virtual environment from the root of the software project directory:

BASH

(venv_spacewalks) $ source venv_spacewalks/bin/activate # Mac or Linux
(venv_spacewalks) $ source venv_spacewalks/Scripts/activate # Windows
(venv_spacewalks) $

Why document our software?

Software documentation is often perceived as a thankless and time-consuming task with few tangible benefits and is often neglected in research projects. However, like software testing, documenting our software can help us and others conduct better research and produce FAIR software:

Good documentation captures important methodological details ready for when we come to publish our research
Good documentation can help us return to a project seamlessly after time away
Documentation can facilitate collaborations by helping us onboard new project members quickly and more easily
Good documentation can save us time by answering frequently asked questions (FAQs) about our code for us
Software documentation supports the FAIR research software principles by improving the re-usability of our code.
- Good documentation can make our software more understandable and reusable by others, and can bring us some citations and credit
- How-to guides and tutorials ensure that users can install our software independently and make use of its basic features
- Reference guides and background information can help developers understand our code sufficiently to modify/extend/repurpose it.

Software-level documentation

In previous episodes we encountered several different forms of in-code documentation aspects, including in-line comments and docstrings. These are an excellent way to improve the readability of our code, but by themselves are insufficient to ensure that our code is easy to use, understand and modify - this requires additional software-level documentation.

There are many different types of software-level documentation.

Technical documentation

Software-level technical documentation encompasses:

Tutorials - lessons that guide learners through a series of exercises to build proficiency as using the code
How-To Guides - step by step instructions on how to accomplish specific goals using the code.
Reference - a lookup manual to help users find relevant information about the software e.g. functions and their parameters.
Explanation - conceptual discussion of the code to help users understand implementation decisions

Project-level documentation

Project-level documentation includes various information and metadata about software that help to discover it, explain the legal terms of reusing it, describe its functionality on a high level and how to install, run and contribute to it.

Repository metadata files

A common way to to provide project-level documentation is to include various metadata files in the software repository together with code. Many of these files can be described as “social documentation”, i.e. they indicate how users should “behave” in relation to our software project. Some common examples of repository metadata files and their role are explained below:

File	Description
README	Provides an overview of the project, including installation, usage instructions, dependencies and links to other metadata files and technical documentation (tutorial/how-to/explanation/reference)
CONTRIBUTING	Explains to developers how to contribute code to the project including processes and standards that should be followed
CODE_OF_CONDUCT	Defines expected standards of conduct when engaging in a software project
LICENSE	Defines the (legal) terms of using, modifying and distributing the code
CITATION	Provides instructions on how to cite the code
AUTHORS	Provides information on who authored the code (can also be included in CITATION)

Just enough documentation

For many small projects the following three pieces of project-level documentation may be sufficient: README, LICENSE and CITATION.

Let’s look at each of these files in turn.

README file

A README file acts as a “landing page” for your code repository on GitHub and should provide sufficient information for users to and developers to get started using your code.

README and the FAIR principles

Think about the question below. Your instructors may ask you to share your answer in a shared notes document and/or discuss them with other participants.

Here are some of the major sections you might find in a typical README. Which are essential to support the FAIR principles? Which are optional?

Purpose of the code
Audience (who the code is intended for)
Installation instructions
Contribution guide
How to get help
License
Software citation
Usage example
Dependencies and their versions
FAQs
Code of Conduct

Show me the solution

To support the FAIR principles (Findability, Accessibility, Interoperability, and Reusability), certain sections in a README file are more important than others. Below is a breakdown of the sections that are essential or optional in a README to align with these principles.

Essential

Purpose of the code - clearly explains what the code does; essential for findability and reusability.
Installation instructions - provides step-by-step instructions on how to install the software, ensuring accessibility.
Usage Example - provides examples of how to use the code, helping users understand its functionality and enhancing reusability.
License- specifies the terms under which the code can be used, which is crucial for legal clarity and reusability.
Dependencies and their versions - lists the external libraries and tools required to run the code, including their versions; essential for reproducibility and interoperability.
Software citation - provides citation information for academic use, ensuring proper attribution and reusability.

Optional

Audience (who the code is intended for) - helps users identify if the code is relevant to them, improving findability and usability.
How to get help - informs users where they can get help, ensuring better accessibility.
Contribution guide - encourages and guides contributions from the community, enhancing the code’s development and reusability.
FAQs - provide answers to common questions, aiding in troubleshooting and improving accessibility.
Code of Conduct - sets expectations for behaviour in the community, fostering a welcoming environment and enhancing accessibility.

Let’s create a simple README for our repository - from VS Code or command line terminal create file README.md (in Markdown format) or README.txt (in plain text format).

We can start by adding a one-liner that explains the purpose of our code and who it is for.

# Spacewalks

## Overview
Spacewalks is a Python analysis tool for researchers to generate visualisations
and statistical summaries of NASA's extravehicular activity datasets.

Now let’s add a list of Spacewalks’ key features:

## Features
Key features of Spacewalks:

- Generates a CSV table of summary statistics of extravehicular activity crew sizes
- Generates a line plot to show the cumulative duration of space walks over time

Now let’s tell users about any pre-requisites required to run the software:

## Pre-requisites

Spacewalks was developed using Python version 3.12

To install and run Spacewalks you will need have Python >=3.12
installed. You will also need the following libraries (minimum versions in brackets)

- [NumPy](https://www.numpy.org/) >=2.0.0 - Spacewalk's test suite uses NumPy's statistical functions
- [Matplotlib](https://matplotlib.org/stable/index.html) >=3.0.0  - Spacewalks uses Matplotlib to make plots
- [pytest](https://docs.pytest.org/en/8.2.x/#) >=8.2.0  - Spacewalks uses pytest for testing
- [pandas](https://pandas.pydata.org/) >= 2.2.0 - Spacewalks uses pandas for data frame manipulation

Spacewalks README

Extend the README for Spacewalks by adding:

Installation instructions
A simple usage example

Show me the solution

Installation instructions:

NB: In the solution below the back ticks of each code block have been escaped to avoid rendering issues (if you are copying and pasting the text, make sure you unescape them).

## Installation instructions

+ Clone the Spacewalks repository to your local machine using Git.
If you don't have Git installed, you can download it from the official Git website.

\`\`\`
git clone https://github.com/your-repository-url/spacewalks.git
cd spacewalks
\`\`\`

+ Install the necessary dependencies:
\`\`\`
python3 -m pip install pandas==2.2.2 matplotlib==3.8.4 numpy==2.0.0 pytest==7.4.2
\`\`\`

+ To ensure everything is working correctly, run the tests using pytest.

\`\`\`
python3 -m pytest
\`\`\`

Usage instructions:

## Usage Example

To run an analysis using the eva_data_analysis.py script from the command line terminal,
launch the script using Python as follows:

\`\`\`
# Usage Examples
python3 eva_data_analysis.py eva-data.json eva-data.csv
\`\`\`

The first argument is path to the JSON data file.
The second argument is the path the CSV output file.

LICENSE file

Copyright allows a creator of work (such as written text, photographs, films, music, software code) to state that they own the work they have created. Copyright is automatically implied - even if the creator does not explicitly assert it, copyright of the work exists from the moment of creation. A licence is a legal document which sets down the terms under which the creator is releasing what they have created for others to use, modify, extend or exploit.

Because any creative work is copyrighted the moment it is created, even without any kind of licence agreement, it is important to state the terms under which software can be reused. The lack of a licence for your software implies that no one can reuse the software at all - hence it is imperative you declare it. A common way to declare your copyright of a piece of software and the license you are distributing it under is to include a file called LICENSE in the root directory of your code repository.

There is an optional extra episode in this course on different open source software licences that you can choose for your code and that we recommend for further reading.

Tools to help you choose a licence

A short intro on different open source software licences included as extra content to this course.
The open source guide on applying, changing and editing licenses.
choosealicense.com online tool has some great resources to help you choose a license that is appropriate for your needs, and can even automate adding the LICENSE file to your GitHub code repository.

Select a licence

Choose a license for your code. Discuss with your neighbour or the group your choice of license and reason for choosing it.

Add a license to your code

Add a LICENSE file containing the full text of your chosen license to your code repository.

Show me the solution

Licence can be done in either of the following two ways:
1. Create a LICENSE file in the root of your software repository on your local machine and copy into it the text of your chosen licence (you can find it online). Push your local changes to your GitHub repository.
2. In your repository on GitHub, go to Add file option and start typing file name “LICENSE” - GitHub will recognise that you want to add a licence and will offer you a choice of difference licences to choose from. Select one and commit your changes, then do git pull locally to bring those changes to your machine.
Add a copyright statement, the name of the license you are using and a mention of the LICENSE file to at least one source code file (e.g. eva_data_analysis.py)
Link to your LICENSE file from README to make this information about your code more prominent.

After completing the above, check the “About” section of your repository’s GitHub landing webpage and see if there is now a license listed.

CITATION file

We should add a citation file to our repository to provide instructions on how to cite our code. A citation file can be a plain text (CITATION.txt) or a Markdown file (CITATION.md), but there are certain benefits to using use a special file format called the Citation File Format (CFF), which provides a way to include richer metadata about code (or datasets) we want to cite, making it easy for both humans and machines to use this information.

Why use CFF?

For developers, using a CFF file can help to automate the process of publishing new releases on Zenodo via GitHub. GitHub also “understands” CFF, and will display citation information prominently on the landing page of a repository that contains citation info in CFF.

For users, having a CFF file makes it easy to cite the software or dataset with formatted citation information available for copy+paste and direct import from GitHub into reference managers like Zotero.

CFF file format

A CFF file is using the YAML key-value pair format. At a minimum a CFF file must contain the title of the software/data, the type of asset (software or data) and at least one author:

YAML

# This CITATION.cff file was generated with cffinit.
# Visit https://bit.ly/cffinit to generate yours today!
cff-version: 1.2.0
title: My Software
message: >-
  If you use this software, please cite it using the
  metadata from this file.
type: software
authors:
  - given-names: Anne
    family-names: Researcher

Additional and optional metadata includes an abstract, repository URL and more.

Creating CFF file and making your software citable

We can create (and later update) a CFF file for our software using an online application called cffinit by following these steps:

Head to cffinit online tool.
Then, work through the metadata input form to complete the minimum information needed to generate a CFF.

We can use the following description as an “Abstract”: “A Python script to analyse NASA extravehicular activity data”

Add the URL of the code repository as a “Related Resources”.

Add at least two key words under the “Keywords” section.
At the end of the process, download the CFF file and inspect it. It should look like this:

YAML

# This CITATION.cff file was generated with cffinit.
# Visit https://bit.ly/cffinit to generate yours today!

cff-version: 1.2.0
title: Spacewalks
message: >-
  If you use this software, please cite it using the
  metadata from this file.
type: software
authors:
  - given-names: Jaffa
    name-particle: Sarah
  - given-names: Aleksandra
    family-names: Nenadic
  - given-names: Kamilla
    family-names: Kopec-Harding
repository-code: >-
  https://github.com/YOUR-REPOSITORY-URL/spacewalks.git
abstract: >-
  A Python script to analyse NASA extravehicular activity
  data
keywords:
  - NASA
  - Extravehicular activity

CFF files can also be updated using the cffinit online tool by pasting the previous version of CFF file and working through the form to update various fields.

Citing

To cite our software (or dataset), once a CFF file has been pushed to our remote repository, GitHub’s “Cite this repository” button can be used to generate a citation in various formats (APA, BibTeX).

Further information is available from the Turing Way’s guide to software citation.

Spacewalks software citation

Add the citation file for our Spacewalks software to the root folder of our repository on GitHub. You can either do it directly on GitHub or creating the file locally and the committing and pushing to GitHub from the command line.

Documentation tools

Once our project reaches a certain size or level of complexity we may want to add additional documentation such as a standalone tutorial or “background” explaining our methodological choices.

Once we move beyond using a README as our primary source of documentation, we need to consider how we will distribute our documentation to our users. Options include:

A docs/ folder of Markdown files
Adding a Wiki to our repository
Creating a set of web pages for our documentation using a static site generator for our documentation such as Sphinx or MkDocs.

Creating a static site is a popular solution as it has the key benefit being able to automatically generate a reference manual from any docstrings we have added to our code.

MkDocs

Let’s setup the static documentation site generator tool MkDocs.

BASH

python3 -m pip install mkdocs
python3 -m pip install "mkdocstrings[python]"
python3 -m pip install mkdocs-material

Let’s creates a new MkDocs project in the current directory:

BASH

# In ~/Desktop/spacewalks
mkdocs new .

OUTPUT

INFO    -  Writing config file: ./mkdocs.yml
INFO    -  Writing initial docs: ./docs/index.md

This command creates a new MkDocs project in the current directory with a docs folder containing an index.md file and a mkdocs.yml configuration file in the root of our project.

Now, let’s fill in the mkdocs.yml configuration file for our project.

YAML

site_name: Spacewalks Documentation
use_directory_urls: false
theme:
  name: "material"
font: false
nav:
  - Spacewalks Documentation: index.md
  - Tutorials: tutorials.md
  - How-To Guides: how-to-guides.md
  - Reference: reference.md
  - Background: explanation.md

Note font: false variable is for GDPR compliance; use_directory_url: false variable tells MKDocs tools how to handle URLs for documentation that is served as a website (we will cover this in a moment).

Let’s add support for mkdocstrings - this will allow us to automatically our docstrings into our documentation using a simple tag.

YAML

site_name: Spacewalks Documentation
use_directory_urls: false
theme:
  name: "material"
font: false
nav:
  - Spacewalks Documentation: index.md
  - Tutorials: tutorials.md
  - How-To Guides: how-to-guides.md
  - Reference: reference.md
  - Background: explanation.md

plugins:
  - mkdocstrings

Let’s populate our docs/ folder to match our configuration file.

BASH

(venv_spacewalks) $ touch docs/tutorials.md
(venv_spacewalks) $ touch docs/how-to-guides.md
(venv_spacewalks) $ touch docs/reference.md
(venv_spacewalks) $ touch docs/explanation.md

Let’s populate our reference file reference.md with some preamble to include before the reference manual that will be generated from the docstrings we created.

MARKDOWN

This file documents the key functions in the Spacewalks tool.
It is provided as a reference manual.

::: eva_data_analysis

Finally, let’s build our documentation.

BASH

(venv_spacewalks) $ mkdocs build

OUTPUT

INFO    -  Cleaning site directory
INFO    -  Building documentation to directory: /Users/AnnResearcher/Desktop/Spacewalks/site
WARNING -  griffe: eva_data_analysis.py:105: No type or annotation for returned value 'int'
WARNING -  griffe: eva_data_analysis.py:84: No type or annotation for returned value 1
WARNING -  griffe: eva_data_analysis.py:33: No type or annotation for returned value 1
INFO    -  Documentation built in 0.31 seconds

Once the build step is completed, our documentation site is saved to a site folder in the root of our project folder. These files will be distributed with our code. We can either direct users to read these files locally on their own device using their browser, or we can choose to host our documentation as a website that our uses can navigate to.

Note that we used the setting use_directory_urls: false in the mkdocs.yml file. This setting ensures that the documentation site is generated with URLs that are easy to navigate locally on a user’s device.

Explore your documentation

Explore documentation in site/ folder built with MkDocs for your project, starting from the index.html file.

Open index.html file in a Web browser to see how it renders.

Check site/reference.html to see how docstrings from your functions are provided here as a reference manual.

Finally, let us commit our documentation to the main branch of our git repository and push the changes to GitHub.

BASH

(venv_spacewalks) $ git add mkdocs.yml 
(venv_spacewalks) $ git add docs/
(venv_spacewalks) $ git add site/
(venv_spacewalks) $ git commit -m "Add project-level documentation"
(venv_spacewalks) $ python3 -m pip freeze > requirements.txt
(venv_spacewalks) $ git add requirements.txt 
(venv_spacewalks) $ git commit -m "Added mkdocs plugin"
(venv_spacewalks) $ git push origin main

Hosting documentation

We saw how MkDocs documentation can be distributed with our repository and viewed “offline” using a browser.

We can also make our documentation available as a live website by deploying our documentation to a hosting service.

Some options for hosting documentation

GitHub Pages

As our repository is hosted in GitHub, we can use GitHub Pages - a service that allows GitHub users to host websites directly from their GitHub repositories.

There are two types of GitHub Pages: project pages and user/organization Pages. While similar, they have different deployment workflows, and we will only discuss project pages here. For information about deploying to user/organisational pages, see MkDocs Deployment pages.

Project Pages deploy site files to a branch (by default the gh-pages branch, but it can be any other branch) within the project repository. To deploy our documentation:

Warning! Before we proceed to the next step, we MUST ensure that there are no uncommitted changes or untracked files in our repository.

If there are, the commands used in the upcoming steps will include them in our documentation!

(If not done already), let us commit our documentation to the main branch of our git repository and push the changes to GitHub.

BASH

(venv_spacewalks) $ git add mkdocs.yml 
(venv_spacewalks) $ git add docs/
(venv_spacewalks) $ git add site/
(venv_spacewalks) $ git commit -m "Add project-level documentation"
(venv_spacewalks) $ git push origin main

Once we are on the main branch and all our changes are up to date, run the following command from the command line termindal to deploy our documentation to GitHub.

BASH

# Important: 
# - This command will push the documentation to the gh-pages branch of your repository
# - It will ALSO include uncommitted changes and untracked files (read the warning above!!) <- VERY IMPORTANT!!
(venv_spacewalks) $ mkdocs gh-deploy

OUTPUT

INFO    -  Cleaning site directory
INFO    -  Building documentation to directory: /Users/AnnResearch/Desktop/Spacewalks/site
WARNING -  griffe: eva_data_analysis.py:105: No type or annotation for returned value 'int'
WARNING -  griffe: eva_data_analysis.py:84: No type or annotation for returned value 1
WARNING -  griffe: eva_data_analysis.py:33: No type or annotation for returned value 1
INFO    -  Documentation built in 0.37 seconds
WARNING -  Version check skipped: No version specified in previous deployment.
INFO    -  Copying '/Users/AnnResearcher/Desktop/Spacewalks/site' to 'gh-pages' branch and pushing to
           GitHub.
Enumerating objects: 63, done.
Counting objects: 100% (63/63), done.
Delta compression using up to 11 threads
Compressing objects: 100% (60/60), done.
Writing objects: 100% (63/63), 578.91 KiB | 7.93 MiB/s, done.
Total 63 (delta 7), reused 0 (delta 0), pack-reused 0
remote: Resolving deltas: 100% (7/7), done.
remote:
remote: Create a pull request for 'gh-pages' on GitHub by visiting:
remote:      https://github.com/kkh451/spacewalks/pull/new/gh-pages
remote:
To https://github.com/kkh451/spacewalks-dev.git
 * [new branch]      gh-pages -> gh-pages
INFO    -  Your documentation should shortly be available at: https://kkh451.github.io/spacewalks/

This command will build our documentation with MkDocs, then commit and push the files to the gh-pages branch using the GitHub ghp-import tool which is installed as a dependency of MkDocs.

For more options, use:

BASH

mkdocs gh-deploy --help

Notice that the deploy command did not allow us to preview the site before it was pushed to GitHub; so, it is a good idea to check changes locally with the build commands before deploying.

Other options

You can find out about other deployment options including free documentation hosting service ReadTheDocs on the MkDocs deployment pages.

Documentation guides

Once we start to consider other forms of documentation beyond the README, we can also increase reusability of our code by ensuring that the content and style of our documentation matches its purpose.

Documentation guides such as Write the Docs, The Good Docs Project and the Diataxis framework provide a range of resources including documentation templates to help to help us do this.

Spacewalks how-to guide

Review the Diataxis guidance page on writing a How-to guide. Identify three features of an effective how-to guide.
Following the Diataxis guidelines, add a how-to guide to the docs/how-to-guides.md file in your documentation folder to show users how to change the destination filename for the output CSV dataset generated by the Spacewalks software.

Discussion hints & solution

An effective how-to guide should:

be goal oriented and focus on action.
avoid teaching or explanation
use appropriate language e.g. conditional imperatives
have an informative title

An example how-to guide for our project to the file docs/how-to-guides.md:

# How to change the file path of Spacewalk's output dataset

This guide shows you how to set the file path for Spacewalk's output
data set to a location of your choice.

By default, the cleaned data set in CSV format, generated by the Spacewalk software, is saved to the `results/`
folder within the working directory with file name `eva-data.csv`.

If you would like to modify the name or location of the output dataset, set the
second command line argument to your chosen file path.
For example, if you want to save the output data set to the subfolder `data/clean/` you can
invoke the script as:

`(venv_spacewalks) $ python3 eva_data_analysis.py eva-data.json data/clean/eva-data-clean.csv`

The specified destination folder `data/clean/` must exist before running spacewalks analysis script.

Remember to rebuild your documentation:

BASH

(venv_spacewalks) $ mkdocs build

The Diataxis framework provides guidance for developing technical documentation for different purposes. Tutorials differ in purpose and scope to how-to guides, and as a result, differ in content and style.

Spacewalks tutorial

Let’s adapt the how-to guide from the previous challenge into a tutorial that explains how to change the file path for the output dataset when running the analysis script.

Solution

Here is what an example tutorial may look like.

Introduction

In this tutorial, we will learn how to change the file path for the output dataset generated by the Spacewalk software. By the end of this tutorial, you will be able to specify a custom file path for the cleaned dataset.

Prerequisites

Before you start, ensure you have the following:

Python installed on your system
The Spacewalk script (eva_data_analysis.py)
An input dataset (eva-data.json)

Prepare the destination directory

First, let us decide where we want to save the cleaned dataset and make sure the directory exists.

For this tutorial, we will use data/clean/ as the destination folder.

Let’s create the directory if it does not exist - e.g. from the command line do:

BASH

(venv_spacewalks) $ mkdir -p data/clean

Run the analysis script with a custom path

Next, execute the Spacewalk script and specify the custom file path for the output dataset:

BASH

(venv_spacewalks) $ python3 eva_data_analysis.py <input-file> <output-file>

Replace with your input dataset (data/eva-data.json) and with your desired output path (data/clean/eva-data-clean.csv).

Here is the complete command:

BASH

(venv_spacewalks) $ python3 eva_data_analysis.py data/eva-data.json data/clean/eva-data-clean.csv

Notice how the output to the command line clearly indicates that we are using a custom output file path.

OUTPUT

Using custom input and output filenames
Reading JSON file data/eva-data.json
Saving to CSV file data/clean/eva-data-clean.csv
Adding crew size variable (crew_size) to dataset
Saving to CSV file data/clean/eva-data-clean.csv
Plotting cumulative spacewalk duration and saving to results/cumulative_eva_graph.png

After running the script, let us check the data/clean directory to ensure the cleaned dataset has been saved correctly.

BASH

(venv_spacewalks) $ ls data/clean

You should see eva-data-clean.csv file listed in the data/clean folder.

Exercise: custom output path

Create a new directory named output/data in your working directory.
Run the Spacewalk script to save the cleaned dataset in the newly created output/data directory with the filename cleaned-eva-data.csv.
Verify that the dataset has been saved correctly.

Solution

BASH

# Create the directory:
(venv_spacewalks) $ mkdir -p output/data

# Run the script:
(venv_spacewalks) $ python3 eva_data_analysis.py data/eva-data.json output/data/cleaned-eva-data.csv

# Verify the output:
(venv_spacewalks) $ ls output/data

# You should see cleaned-eva-data.csv listed

Congratulations! You have successfully changed the file path for Spacewalks output dataset and completed an exercise to practice the process. You can now customize the output location and filename according to your needs.

Now that we have seen examples of both a how-to guide and a tutorial, let’s compare the two.

Tutorial vs. how-to guide

How does the content and language of our example tutorial differ from our example how-to guide?

Discussion hints

Content

The tutorial clearly signposts what will be covered
The tutorial includes a narrative of each step and the expected output
The tutorial highlights important behaviour the learner should notice
The tutorial includes an exercise to practice skills

Language

The tutorial uses the “we” language
The tutorial uses imperative to provide clear instructions, e.g. “First do x, then do y”

Do not forget to commit any uncommitted changes you may have and then push your work to GitHub.

BASH

(venv_spacewalks) $ git add <your_changed_files>
(venv_spacewalks) $ git commit -m "Your commit message"
(venv_spacewalks) $ git push origin main

Overview

Questions

How do I ensure my code is citable?
How do we track issues with code in GitHub?
How can we ensure that multiple developers can work on the same files simultaneously?

Objectives

After completing this episode, participants should be able to:

Understand how to archive code to Zenodo and create a digital object identifier (DOI) for a software project (and include that info in CITATION.cff).
Understand how to track issues with code in GitHub.
Understand how to use Git branches for working on code in parallel and how to merge code back using pull requests.
Apply issue tracking, branching and pull requests together to fix bugs while allowing other developers to work on the same code.

Sharing code openly promotes collaboration, transparency, and innovation by allowing others to review, use, and improve the code. It fosters knowledge exchange, accelerates scientific progress, and enhances the reproducibility of research. Additionally, open sharing encourages community contributions and can lead to better-maintained, more reliable software.

Adding a license and other metadata to our code (covered in the previous episode) are the first steps towards sharing the code publicly. There are several other important steps to consider which we will cover here.

Activate your virtual environment

If it is not already active, make sure to activate your virtual environment from the root of the software project directory:

BASH

$ source venv_spacewalks/bin/activate # Mac or Linux
$ source venv_spacewalks/Scripts/activate # Windows
(venv_spacewalks) $

Making the code public

By default repositories created on GitHub are private and only their creator can see them. Since we added an open source license to our repository we probably want to make sure people can actually access it.

To make your repository public, if it is not already, go to your repository on GitHub and click on the Settings link near the top right corner. Then scroll down to the bottom of the page and the “Danger Zone” settings. Click on “Change Visibility” and you should see a message saying “Change to public”. If it says “Change to private” then the repository is already public. You will then be asked to confirm that you indeed want to make the repository public and agree to the warning that the code will now be publicly visible. As a security measure, you will then have to put in your GitHub password.

Transferring to an organisation

Currently our repository is under the GitHub “namespace” of our individual user. This is OK for individual projects where we are the sole or at least the main code author, but for bigger and more complex projects it is common to use a GitHub organisation named after our project. If we are a member of an organisation and have the appropriate permissions then we can transfer a repository from our personal namespace to the organisation’s. This can be done with another option in the “Danger Zone” settings, the “Transfer ownership” button. Pressing this will then prompt us as to which organisation we want to transfer the repository to.

Archiving code to Zenodo and obtaining a DOI

Zenodo is a data archive run by CERN. Anybody can upload datasets up to 50GB to it and receive a Digital Object Identifier (DOI). Zenodo’s definition of a dataset is quite broad and can include code - which gives us a way to obtain a DOI for our software.

Let us now look into how we can archive a GitHub repository to Zenodo. Note that, instead of using the real Zenodo website, we will practice with Zenodo Sandbox.

Zenodo Sandbox

Zenodo Sandbox is a testing environment for Zenodo, a repository for research outputs, allowing users to safely experiment with its features without affecting the live system. It is a clone of Zenodo, created for testing purposes, that works exactly the same way as Zenodo you can use it for learning, training, experimenting, and preparing uploads without impacting the primary Zenodo repository until you are ready to publish and release your code (ot other research outputs) officially. It will also not create real DOIs for a number of test repositories we use for this course and saturate the DOI space (remember that a DOI, once created, is meant to exist forever).

We can archive our GitHub repository to Zenodo (Sandbox) by doing the following:

Go to the Zenodo Sandbox login page and choose to login with GitHub.
Authorise Zenodo Sandbox to connect to GitHub.
Go to the GitHub page in your Zenodo Sandbox account. This can be found in the pull down menu with your user name in the top right corner of the screen.
You will now have a list of all of your GitHub repositories. Next to each will be an “On” button. If you have created a new repository you might need to press the “Sync” button to update the list of repositories Zenodo Sandbox knows about.
Press the “On” button for the repository you want to archive. If this was successful you will be told to refresh the page.
The repository should now appear in the list of “Enabled” repositories at the top of the screen, but it does not yet have a DOI. To get one we have to make a “release” on GitHub. Click on the repository and then press the green button to create a release. This will take you to GitHub’s release page where you will be asked to give a title and description of the release. You will also have to create a “tag” for your release - a way of having a friendly name for the version of some code in Git instead of using a long hash code. Often we will create a sequential version number for each release of the software and have the tag name match this, for example v1.0 or just 1.0.
If we now refresh the Zenodo Sandbox page for this repository we will see that it has been assigned a DOI.

The DOI does not just link to GitHub, Zenodo will have taken a copy (a snapshot) of our repository at the point where we tagged the release. This means that even if we delete it from GitHub or even if GitHub were ever to go away or remove it, there will still be a copy on Zenodo. Zenodo will allow people to download the entire repository (more accurately, its state at the time it was tagged for release) as a single zip file.

Zenodo will have actually created two DOIs for you. One represents the latest version of the software and will always represent the latest if you make more releases. The other is specific to the release you made and will always point to that version. We can see both of these by clicking on the DOI link in the Zenodo page for the repository.

One of the things which is displayed on this page is a badge image that you can copy the link for and add to the README file in your GitHub repository so that people can find the Zenodo version of the repository. If you click on the DOI image in the Details section of the Zenodo page then you will be shown instructions for obtaining a link to the DOI badge in various formats including Markdown. Here is the badge for this repository and the corresponding Markdown:

[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.11869450.svg)](https://doi.org/10.5281/zenodo.11869450)

Archive your repository to Zenodo (Sandbox)

Note: for this exercise, as demonstrated earlier, you should use the Sandbox Zenodo (a version of Zenodo for testing and playing with before minting a real DOI). For real software releases, you should use Zenodo.

Create an account on Zenodo Sandbox that is linked to your GitHub account.
Use Zenodo Sandbox to create a release for your repository and obtain a DOI for it.
Get the link to the DOI badge for your repository and add a link to this image to your README file in Markdown format. Check that this is the DOI for the latest version and not the DOI for a specific version, if not you will be updating this every time you make a release.

Problems with GitHub and Zenodo integration

The integration between GitHub and Zenodo does not interact well with some browser privacy features and extensions. Firefox can be particularly problematic with this and might open new tabs to login to GitHub and then give an error saying: Your browser did something unexpected. Please try again. If the error continues, try disabling all browser extensions. If this happens try disabling the extra privacy features/extensions or using another browser such as Chrome.

Adding a DOI and ORCID to the citation file

Now that we have our DOI it is good practice to include this information in our citation file. Earlier we created a CITATION.cff file with information about how to cite our code. There are a few fields we can add now which are related to the DOI; one of these is the version file which covers the version number of the software. We can add a DOI to the file in the identifiers section with a type of doi and value of the Zenodo URL. Optionally we can also add a date-released field indicating the date we released this software. Here is an updated version of our CITATION.cff from the previous episode with a version number, DOI and release date added.

YAML

# This CITATION.cff file was generated with cffinit.
# Visit https://bit.ly/cffinit to generate yours today!

cff-version: 1.2.0
title: Spacewalks
message: >-
  If you use this software, please cite it using the
  metadata from this file.
type: software
authors:
  - given-names: Jaffa
    name-particle: Sarah
  - given-names: Aleksandra
    family-names: Nenadic
  - given-names: Kamilla
    family-names: Kopec-Harding
repository-code: >-
  https://github.com/YOUR-REPOSITORY-URL/spacewalks.git
abstract: >-
  A Python script to analyse NASA extravehicular activity
  data
keywords:
  - NASA
  - Extravehicular activity
version: 1.0.1
identifiers:
  - type: doi
    value: 10.5281/zenodo.1234
date-released: 2024-06-01

Add a DOI to your citation file

Add the DOI you were allocated in the previous exercise to your CITATION.cff file and then commit and push the updated version to your GitHub repository. If you used the commit field in your CITATION.cff file before to point to a given version of the code - you can now remove it as using the DOI field is better for this job.

Going further with publishing code

We now have our code published online, licensed as open source, archived with Zenodo, accessible via a DOI and with a citation file to encourage people to cite it. What else might we want to do in order to improve how findable, accessible or reusable it is? One further step we could take is to publish the code with a peer reviewed journal. Some traditional journals will accept software submissions, although these are usually as a supplementary material for a paper. There also journals which specialise in research software such as the Journal of Open Research Software, The Jornal of Open Source Software or SoftwareX. With these venues, the submission will be the software itself and not a paper, although a short abstract or description of the software is often required.

Working with collaborators

The strength of online collaboration platforms such as GitHub does not just lie in the ability to share code. They also allow us to track problems with that code, for multiple developers to work on it independently and bring their changes together and to review those changes before they are accepted.

Tracking issues with code

A key feature of GitHub (as opposed to Git itself) is the issue tracker. This provides us with a place to keep track of any problems or bugs in the code and to discuss them with other developers. Sometimes advanced users will also use issue trackers of public projects to report problems they are having (and sometimes this is misused by users seeking help using documented features of the program).

The code from the testing chapter earlier has a bug with an extra bracket in eva_data_analysis.py (and if you have fixed that a missing import of summarise_categorical in the test). Let’s go ahead and create a new issue in our GitHub repository to describe this problem. We can find the issue tracker on the “Issues” tab in the top left of the GitHub page for the repository. Click on this and then click on the green “New Issue” button on the right hand side of the screen. We can then enter a title and description of our issue.

A good issue description should include:

What the problem is, including any error messages that are displayed.
What version of the software it occurred with.
Any relevant information about the system running it, for example the operating system being used.
Versions of any dependent libraries.
How to reproduce it.

After the issue is created it will be assigned a sequential ID number.

Write an issue to describe our bug

Create a new issue in your repository’s issue tracker by doing the following:

Go to the GitHub webpage for your code
Click on the Issues tab
Click on the “New issue” button
Enter a title and description for the issue
Click the “Submit Issue” button to create the issue.

Discussing an issue

Once the issue is created, further discussion can take place with additional comments. These can include code snippets and file attachments such as screenshots or logfiles. We can also reference other issues by writing a # symbol and the number of the other issue. This is sometimes used to identify related issues or if an issue is a duplicate.

Closing an issue

Once an issue is solved then it can be closed. This can be done either by pressing the “Close” button in the GitHub web interface or by making a commit which includes the word “fixes”, “fixed”, “close”, “closed” or “closes” followed by a # symbol and the issue number.

Working in parallel with Git branches

Branching is a feature of Git that allows two or more parallel streams of work. Commits can be made to one branch without interfering with another. Branches are commonly used as a way for one developer to work on a new feature or a bug fix while other developers work on other features. When those new features or bug fixes are complete, the branch will be merged back with the main (sometimes called the master) branch.

Creating a new branch

New Git branches are created with the git branch command. This should be followed by the name of the branch to create. It is common practice when the bug we are fixing has a corresponding issue to name the branch after the issue number and name. For example, we might call the branch 01-extra-bracket-bug instead of something less descriptive like bugfix.

For example, the command:

BASH

(venv_spacewalks) $ git branch 01-extra-bracket-bug

will create a new branch called 01-extra-bracket-bug. We can view the names of all the branches by running git branch with no parameters. By default there should be one branch called main (formerly master) and our new 01-extra-bracket-bug branch. The command will put * next to the currently active branch.

BASH

(venv_spacewalks) $ git branch

OUTPUT

  01-extra-bracket-bug
* main

We can see that creating a new branch has not activated that branch. To switch branches we can either use the git switch or git checkout command followed by the branch name. For example:

BASH

(venv_spacewalks) $ git switch 01-extra-bracket-bug

To create a branch and change to it in a single command we can use git switch with the -c option (or git checkout with the -b option). Note that git switch command is only available in more recent versions of Git.

BASH

(venv_spacewalks) $ git switch -c 02-another-bug

Committing to a branch

Once we have switched to a branch any further commits that are made will go to that branch. When we run a git commit command we will see the name of the branch we are committing to in the output of git commit. Let’s edit our code and fix the lack of default values bug that we entered into the issue tracker earlier on.

Change your code from:

PYTHON

<call to pandas without checks identified in testing section>

to:

PYTHON

<call to pandas with checks identified in testing section>

and now commit it.

BASH

(venv_spacewalks) $ git commit -m "fixed bug" eva_data_analysis.py

In the output of git commit -m the first part of the output line will show the name of the branch we just made the commit to.

OUTPUT

[01-extra-brakcet-bug 330a2b1] fixes missing values bug, closes #01

If we now switch back to the main branch our new commit will no longer be there in the source file or the output of git log.

BASH

(venv_spacewalks) $ git switch main

And if we go back to the 01-extra-bracket-bug branch it will re-appear.

BASH

(venv_spacewalks) $ git switch 01-extra-bracket-bug

If we want to push our changes to a remote such as GitHub we have to tell the git push command which branch to push to. If the branch doesn’t exist on the remote (as it currently won’t) then it will be created.

BASH

(venv_spacewalks) $ git push origin 01-extra-bracket-bug

If we now refresh the GitHub webpage for this repository we should see the bugfix branch has appeared in the list of branches.

If we needed to pull changes from a branch on a remote (for example if we have made changes on another computer or via GitHub’s web based editor), then we can specify a branch on a git pull command.

BASH

git pull origin 01-extra-bracket-bug

Merging branches

When we have completed working on a branch (for example fixing a bug) then we can merge our branch back into the main one (or any other branch). This is done with the git merge command.

This must be run on the TARGET branch of the merge, so we will have to use a git switch command to set this.

BASH

(venv_spacewalks) $ git switch main

Now we are back on the main branch we can go ahead and merge the changes from the bugfix branch:

BASH

(venv_spacewalks) $ git merge 01-extra-bracket-bug

Pull requests

On larger projects we might need to have a code review process before changes are merged, especially before they are merged onto the main branch that might be what is being released as the public version of the software. GitHub has a process for this that is called a pull request. Other Git services such as GitLab have different names for this; GitLab calls them merge requests. Pull requests are situations where one developer requests that another merges code from a branch (or “pull” it from another copy of the repository). The person receiving the request then has the chance to review the code, write comments suggesting changes or even change the code themselves before merging it. It is also very common for automated checks of code to be run on a pull request to ensure the code is of good quality and is passing automated tests.

As a simple example of a pull request, we can now create a pull request for the changes we made on our 01-extra-bracket-bug branch and pushed to GitHub earlier on. The GitHub webpage for our repository will now be saying something like “bugfix had recent pushes n minutes ago - Compare & Pull request”. Click on this button and create a new pull request.

Give the pull request a title and write a brief description of it, then click the green “Create pull request” button. GitHub will then check if we can merge this pull request without any problems. We will look at what to do when this is not possible later on.

There should be a green “Merge pull request” button, but if we click on the down arrow inside this button there are three options on how to handle this request:

Create a merge commit
Squash and merge
Rebase and merge

The default is option 1, which will keep all of the commits made on our branch intact. This can be useful for seeing the whole history of our work, but if we’ve done a lot of minor edits or attempts at fixing a problem to fix one bug it can be excessive to have all of this history saved. This is where the second option comes in, this will place all of our changes from the branch into just a single commit, this might be much more obvious to other developers who will now see our bugfix as a single commit in the history. The third option merges the branch histories together in a different way that doesn’t make merges as obvious, this can make the history easier to read but effectively rewrites the commit history and will change the commit hash IDs. Some projects that you contribute to might have their own rules about what kind of merge they will prefer. For the purposes of this exercise we’ll stick with the default merge commit.

Go ahead and click on “Merge pull request”, then “Confirm merge”. The changes will now be merged together. GitHub gives us the option to delete the branch we were working on, since its history is preserved in the main branch there is no reason to keep it.

Using forks instead of branches

A fork is similar to a branch, but instead of it being part of the same repository it is a entirely new copy of the repository. Forks are commonly used by Github users who wish to work on a project that they are not a member of. Typically forking will copy the repository to our own namespace (e.g. github.com/username/reponame instead of github.com/projectname/reponame)

To create a fork on github use the “Fork” button to the right of the repository name. After we create our fork we can make some changes and these could even be on the main branch inside our forked repository. GitHub will track that a fork has been made displays a “Contribute” button to create a pull request back to the original repository. Using this we can request that the changes on our fork are incorporated by the upstream project.

Practice pull requests

Q: Work in pairs for this exercise. Share the GitHub link of your repository with your partner. If you have set your repository to private, you will need to add them as a collaborator. Go to the settings page on your GitHub repository’s webpage, click on Collaborators from the left hand menu and then click the green “Add People” button and enter the GitHub username or email address of your partner. They will get an email and an alert within GitHub to accept your invitation to work on this repository, without doing this they won’t be able to access it.

Now make a fork of your partners repository.
Edit the CITATION.cff file and add your name to it.
Commit these changes to your fork
Create a pull request back to the original repository
Your partner will now receive your pull request and can review

Do not forget to commit any uncommitted changes you may have and then push your work to GitHub.

BASH

(venv_spacewalks) $ git add <your_changed_files>
(venv_spacewalks) $ git commit -m "Your commit message"
(venv_spacewalks) $ git push origin main

Overview

Questions

What are the wider Research Software Development Principles and where does FAIR fit into them?

Objectives

Reflect on the Research Software Development Principles and their relevance to own research.

In this course we have explored the significance of reproducible research and how following the FAIR principles in our own work can help us and others do better research. Reproducible research often requires that researchers implement new practices and learn new tools - in this course we taught you some of these as a starting point but you will discover what works best for yourself, your group, community and domain. Some of these practices may take a while to implement and may require perseverance, others you can start practicing today.

An image of a Chinese proverb "The best time to plant a tree was 20 years ago. The second best time is now

Research software development principles

Software and people who develop it have significance within the research environment and a broader impact on society and the planet. FAIR research software principles cover some aspects and operate within the wider Research Software Development Principles - recommended by Software Sustainability Institute’s Director Neil Chue Hong during his keynote at RSECon23. These principles can help us explore and reflect on our own work and guide us on a path to better research.

Helping your team

Help the team principles of writing FAIR, secure and maintainable code

Helping you peers

Help the peers principles of making your work reproducible, inclusive and credit everyone involved

Helping the world

Help the world principles of being responsible, open and global, and humanist when developing research software

Overview

Questions

Objectives

Jargon busting

Computational reproducibility

What does open and reproducible research mean to you?

What is reproducible research?

Why do reproducible research?

Software in research and research software

Further reading

Acknowledgements and references

Overview

Questions

Objectives

Motivation

What is FAIR?

Findable

Accessible

Interoperable

Reusable

FAIR is a process, not a perfect metric

Challenge

Software and data used in this course

Discussion

Give me a hint

Show me the solution

Further reading

Key Points

Overview

Questions

Objectives

Tools and good practices

Development environments

Command line terminals

Standard input/output formats and communication protocols

Version control tools

Code testing

Coding conventions

Code licensing

Code citation

Code- and project- level documentation

Software repositories and registries

Persistent identifiers

Tools for assessing FAIRness of software

Tools and practices summary

Checking your setup

Checking your setup

Give me a hint

Show me the solution

Further reading

Key Points

Overview

Questions

Objectives

What is a version control system?

Why use a version control system?

Git version control system

Create a new repository

BASH

BASH

BASH

BASH

OUTPUT

Add initial files into our repository

BASH

BASH

OUTPUT

BASH

BASH

OUTPUT

BASH

OUTPUT

BASH

OUTPUT

Where are my changes?

Make a change

BASH

BASH

OUTPUT

Add and commit the changed file