Why configure environment variables per project

When you work on your projects, one assumption you will usually have is that your development environment will look like your project's runtime environment with all of its environment variables. The runtime environment is usually your "production" setting: a web app or API, a model in a pipeline, or a software package that gets distributed. (For more on environment variables, see: Take full control of your shell environment variables)

How to configure environment variables for your project

Here, I'm assuming that you follow the practice of

To configure environment variables for your project, a recommended practice is to create a .env file in your project's root directory, which stores your environment variables as such:

export ENV_VAR_1 = "some_value"
export DATABASE_CONNECTION_STRING = "some_database_connection_string"
export ENV_VAR_3 = "some_other_value"

We use the export syntax here because we can, in our shells, run the command source .env and have the environment variables defined in there applied to our environment.

Now, if you're using a Python project, make sure you have the package python-dotenv (Github repo here) installed in the conda environment. Then, in your Python .py source files:

from dotenv import load_dotenv
from pyprojroot import here
import os

dotenv_path = here() / ".env"
load_dotenv(dotenv_path=dotenv_path)  # this will load the .env file in your project directory root.

# Now, get the environment variable.
DATABASE_CONNECTION_STRING = os.getenv("DATABASE_CONNECTION_STRING")

In this way, your runtime environment variables get loaded into the runtime environment, and become available to all child processes started from within the shell (e.g. Jupyter Lab, or Python, etc.).

Always gitignore your .env file

Your .env file might contain some sensitive secrets. You should always ensure that your .gitignore file contains .env in it.

See also: Set up an awesome default gitignore for your projects

Treat your projects as if they were software projects for maximum organizational effectiveness. Why? The biggest reason is that it will nudge us towards getting organized. The "magic" behind well-constructed software projects is that someone sat down and thought clearly about how to organize things. The same principle can be applied to data analysis projects.

Firstly, some overall ideas to ground the specifics:

• Follow the rule of one-to-one in managing your projects
• Sanely name things consistently

Some ideas pertaining to Git:

• One project should get one git repository
• Set up an awesome default gitignore for your projects
• Adhere to best git practices
• Set up pre-commit hooks to automate checks before making git commits

Notes that pertain to organizing files:

• Set up your project with a sane directory structure
• Place custom source code inside a lightweight package
• Keep your notebooks organized with logical categories

Notes that pertain to your compute environment:

• Create one conda environment per project
• Create runtime environment variable configuration files for each of your projects
• Use scripts to automate routine execution of tasks
• See the Configuration file overview

And notes that pertain to good coding practices:

• Write effective documentation for your projects
• Install code checking tools to help write better code
• Define project-wide constants inside your custom package
• Write tests that test your custom code
• Build a continuous integration pipeline for your source
• Use pyprojroot to define relative paths to the project root
• Create configuration files for code checking tools

Treating projects as if they were software projects, but without software engineering's stricter practices, keeps us primed to think about the generalizability of what we do, but without the over-engineering that might constrain future flexibility.

Why use one conda environment per project

If you have multiple projects that you work on, but you install all project dependencies into a shared environment, then I guarantee you that at some point, you will run into dependency conflicts as you try to upgrade/update packages to try out new things.

"So what?" you might ask. Well, you'll end up breaking your code! Take this word of advice from someone who has had to deal with the consequences of having his code not working in one project even as code in another does. And finding out one day before an important presentation, right when you need to put in new versions of figures that were made before. The horror!

You will want to ensure that you have an isolated conda environment for each project to keep your projects insulated from one another.

How do you set up your conda environment files

Here is a baseline that you can copy and modify at any time.

name: project-name-goes-here  ## CHANGE THIS TO YOUR ACTUAL PROJECT
channels:      ## Add any other channels below if necessary
- conda-forge
dependencies:  ## Prioritize conda packages
- python=3.10
- jupyter
- conda
- mamba
- ipython
- ipykernel
- numpy
- matplotlib
- scipy
- pandas
- pip
- pre-commit
- black
- nbstripout
- mypy
- flake8
- pycodestyle
- pydocstyle
- pytest
- pytest-cov
- pytest-xdist
- pip:  ## Add in pip packages if necessary
  - mkdocs
  - mkdocs-material
  - mkdocstrings
  - mknotebooks

If a package exists in both conda-forge and pip and you rely primarily on conda, then I recommend prioritizing the conda package over the pip package. The advantage here is that conda's dependency solver can grab the latest compatible version without worrying about pip clobbering over other dependencies. (h/t my reviewer Simon, who pointed out that newer versions of pip have a dependency solver, though as far as possible, staying consistent is preferable, though mixing-and-matching is alright if you know what you're doing.)

This baseline helps me bootstrap conda environments. The packages that are in there each serve a purpose. You can read more about them on the page: Install code checking tools to help write better code.

How do you decide which versions of packages to use?

Initially, I only specify the version of Python I want, and allow the conda package manager to solve the environment.

However, there may come a time when a new package version brings a new capability. That is when you may wish to pin the version of that particular package to be at the minimum that version. (See below for the syntax needed to pin a version.) At the same time, the new package version may break compatibility -- in this case, you will want to pin it to a maximum package version.

It's not always obvious, though, so be sure to use version control

If you wish, you can also pin versions to a minimum, maximum, or specific one, using version modifiers.

• For conda, they are >, >=, =, <= and <. (You should be able to grok what is what!)
• For pip, they are >, >=, ==, <= and <. (Note: for pip, it is double equals == and not single equals =.)

So when do you use each of the modifiers?

• Use =/== sparingly while in development: you will be stuck with a particular version and will find it difficult to update other packages together.
• Use <= and < to prevent conda/pip from upgrading a package beyond a certain version. This can be helpful if new versions of packages you rely on have breaking API changes.
• Use >= and > to prevent conda/pip from installing a package below a certain version. This is helpful if you've come to depend on breaking API changes from older versions.

When do you upgrade/install new packages?

Upgrading and/or installing packages should be done on an as-needed basis. There are two paths to do upgrade packages that I have found:

The principled way

The principled way to do an upgrade is to first pin the version inside environment.yml, and then use the following command to update the environment:

conda env update -f environment.yml

The hacky way

The hacky way to do the upgrade is to directly conda or pip install the package, and then add it (or modify its version) in the environment.yml file. Do this only if you know what you're doing!

Ensure your environment kernels are available to Jupyter

By practicing "one project gets one environment", then ensuring that those environments' Python interpreters are available to Jupyter is going to be crucial. If you find that your project's environment Python is unavailable, then you'll need to ensure that it's available. To do so, ensure that the Python environment has the package ipykernel. (If not, install it by hand and add it to the environment.yml file.) Then, run the following command:

# assuming you have already activated your environment,
# replace $ENVIRONMENT_NAME with your environment's name.
python -m ipykernel install --user --name $ENVIRONMENT_NAME

Now, it will show up as a "kernel" for executing Python code in your Jupyter notebooks. (see Configure Jupyter and Jupyter Lab for more information on how to configure it.)

Further tips

Now, how should you name your conda environment? See the page: Sanely name things consistently!

Why setup your project with a sane directory structure

Doing so will help you quickly and easily find things. This is crucial when navigating your data project. If you don't do so, you will likely end up being utterly confused as to where things are located.

What does a sane directory look like

I am going to show you one particular example, but you can adapt it to however you like.

|- informative-project-name-here/
   |- data/          # never add anything here into source control
   |- notebooks/     # divide by usernames if needed
   |- scripts/       # basically for automation
   |- importable_name/
      |- __init__.py
      |-...
   |- tests/      # test suite
   |- README.md
   |- pyproject.toml # use this, not setup.py!
   |-...

The purpose of each directory is annotated in each line. That said, you can find relevant information in the following pages:

• data/: Define single sources of truth for your data sources
• notebooks/: Keep your notebooks organized with logical categories
• importable_name/: Place custom source code inside a lightweight package
• scripts/: Use scripts to automate routine execution of tasks

Why should you name things consistently

Think about the following scenario:

• Your project is called sales-forecast
• It lives in a Git repository hosted on GitHub called forecast-2020
• Your conda environment is named something you copied and pasted from a tutorial, say my_env
• Your custom source code is named my_source.

Are you going to be able to ever mentally map them to one another? Probably not, though maybe if you did put in the effort to do so, you might be able to. That said, if you work with someone else on the project, you're only going to increase the amount of mental work they need to do to keep things straight.

Now, consider a different scenario:

• Your project is called Sales Forecast 2020
• Your Git repository is called sales-forecast-2020
• Your conda environment is called sales-forecast-2020-env
• And your custom source code package is called sales_forecast_2020.

Does the latter seem saner? I think so too :).

What constitutes a "sane" name?

I think the following guidelines help:

1. 2 words are preferred, 3 words are okay, 4 is bordering on verbose; 5 or more words is not really acceptable.
2. Explicit, precise, and well-defined for a "local" scope, where "local" depends on your definition.

I would add that learning how to name things precisely in English, and hence provide precise variable names in Python code, is a great way for English second language speakers to practice and expand their language vocabulary.

As one of my reviewers (Logan Thomas) pointed out, leveraging the name to help newcomers distinguish between entities is helpful too. For this reason, your environment can be suffixed with a consistent noun; for example, I have -dev as a suffix to make for software package-oriented projects; above, we used -env as a suffix (making sales-forecast-2020-env) to indicate to a newcomer that we're activating an environment when we conda activate sales-forecast-2020-env. As long as you're consistent, that's not a problem!

Why write a package for your custom source code

Have you encountered the situation where you create a new notebook, and then promptly copy code verbatim from another notebook with zero modifications?

As you as you did that, you created two sources of truth for that one function.

Now... if you intended to modify the function and test the effect of the modification on the rest of the code, then you still could have done better.

A custom source package that is installed into the conda environment that you have set up will help you refactor code out of the notebook, and hence help you define one source of truth for the entire function, which you can then import anywhere.

How to create a custom source package for a project

Firstly, I'm assuming you are following the ideas laid out in Set up your project with a sane directory structure. Specifically, you have a src/ directory under the project root. Here, I'm going to give you a summary of the official Python packaging tutorial.

In your project project_name/ directory, ensure you have a few files:

|- project_name/   # should be the same name as the conda environment
  |- data/         # for all data-related functions
	 |- loaders.py # convenience functions for loading data
	 |- schemas.py # this is for pandera schemas
  |- __init__.py   # this is necessary
  |- paths.py      # this is for path definitions
  |- utils.py      # utiity functions that you might need
  |- ...
|- tests/
  |- test_utils.py # tests for utility functions
  |- ...
|- pyproject.toml. # replacement for setup.py

If you're wondering about why we name the source package the same name as our conda environment, it's for consistency purposes. (see: Sanely name things consistently)

If you're wondering about the purpose of paths.py, read this page: Use pyprojroot to define relative paths to the project root

pyproject.toml should look like this:

[project]
name = "my-package-name"
version = "0.1.0"
authors = [{name = "EM", email = "me@em.com"}]
description = "Something cool here."

Now, you activate the environment dedicated to your project (see: Create one conda environment per project) and install the custom source package:

conda activate project_environment
pip install -e .

This will install the source package in development mode. As you continue to add more code into the custom source package, they will be instantly available to you project-wide.

Now, in your projects, you can import anything from the custom source package.

Note: If you've read the official Python documentation on packages, you might see that src/ has nothing special in its name. (Indeed, one of my reviewers, Arkadij Kummer, pointed this out to me.) Having tried to organize a few ways, I think having src/ is better for DS projects than having the setup.py file and source_package/ directory in the top-level project directory. Those two are better isolated from the rest of the project and we can keep the setup.py in src/ too, thus eliminating clutter from the top-level directory.

How often should the package be updated?

As often as you need it!

Also, I would encourage you to avoid releasing the package standalone until you know that it ought to be used as a standalone Python package. Otherwise, you might prematurely bring upon yourself a maintenance burden!

Is there an easier way to set this all up?

It feels like a lot to remember, right? Fret not! You can use pyds-cli to easily bootstrap a new project environment!

Why you should use pyprojroot

If you follow the practice of One project should get one git repository, then everything related to the project will be housed inside that repository. Under this assumption, if you also develop a custom source code library for your project (see Place custom source code inside a lightweight package for why), then you'll likely encounter the need to find paths to things, such as data files, relative to the project root. Rather than hard-coding paths into your library and Jupyter notebooks, you can instead leverage pyprojroot to define a library of paths that are useful across the project.

How do you use pyprojroot effectively

Firstly, make sure you have an importable source_package.paths module. (I'm assuming you have written a custom source package!) In there, define project paths:

from pyprojroot import here

root = here(proj_files=[".git"])
notebooks_dir = root / "notebooks"
data_dir = root / "data"
timeseries_data_dir = data_dir / "timeseries"

here() returns a Python pathlib.Path object.

You can go as granular or as coarse-grained as you want.

Then, inside your Jupyter notebooks or Python scripts, you can import those paths as needed.

from source_package.paths import timeseries_data_dir
import pandas as pd

data = pd.read_csv(timeseries_data_dir / "2016-2019.csv")

Now, if for whatever reason you have to move the data files to a different subdirectory (say, to keep things even more organized than you already are, you awesome person!), then you just have to update one location in source_package.paths, and you're able to reference the data file in all of your scripts!

See also: Define single sources of truth for your data sources.

Why setup a "gitignore" file?

There will be some files you'll never want to commit to Git. Some include:

• Files that contain passwords and other secrets.
• Files that contain runtime environment variables (which themselves might be secrets).
• Large files, such as images and binaries, unless they are essential assets. (A rule of thumb is anything >500 kb is "large" by Git standards.)
• Jupyter notebooks that contain outputs.
• Data file directories. (see: Never commit data into version control repositories)

If you commit them, then:

1. Secrets and other sensitive runtime information may linger in your repository and become exposed to the world.
2. Your repository will explode in history as changes happen to the large binary files.

How do I set up an awesome "gitignore" file?

Some believe that your .gitignore should be curated. I believe that you should use a good default one that is widely applicable. To do so, go to gitignore.io, fill in the languages and operating systems involved in your project, and copy/paste the one that fits you. If you want an awesome default one for Python:

cd /path/to/project/root
curl https://www.toptal.com/developers/gitignore/api/python

It will have .env available in there too! (see: Create runtime environment variable configuration files for each of your projects)

How is a .gitignore file parsed?

A .gitignore file is parsed according to the rules on its documentation page. It essentially follows the unix glob syntax while adding on logical modifiers. Here are a few examples to get you oriented:

Example 1: Ignore all .DS_Store files

These are files generated by macOS' Finder. You can ignore them by appending the following line to your .gitignore:

*.DS_Store

Example 2: Ignore all files under site/

If you use MkDocs to build documentation, it will place the output into the directory site/. You will want to ignore the entire directory appending the following line:

site/

Example 3: Ignore all .ipynb_checkpoints directories

If you have Jupyter notebooks inside your repository, you can ignore any path containing .ipynb_checkpoints.

.ipynb_checkpoints

Adding this line will prevent your Jupyter notebook checkpoints from being committed into your Git repository.

What is this rule all about

The one-to-one rule essentially means this. Each project that we work on gets:

• One Git repository (see: One project should get one git repository)
• One conda environment (see: Create one conda environment per project)
• One custom source package inside the repo (see: Place custom source code inside a lightweight package)
• One documentation source inside the repo (see: Write effective documentation for your projects), including a well-maintained README file
• One continuous integration pipeline (see: Build a continuous integration pipeline for your source)

In addition, when we name things, such as environment names, repository names, and more, we choose names that are consistent with one another (see: Sanely name things consistently for the reasons why).

Why is this important

Conventions help act as a lubricant - a shortcut for us to interact with others. Adopting the convention of one-to-one mappings helps us manage some of the complexity that may arise in a project.

Some teams have a habit of putting source code in one place (e.g. Bitbucket) and documentation in another (e.g. Confluence). I would discourage this; placing source code and documentation on how to use it next to each other is a much better way to work, because it gives you and your project stakeholders one single source of truth to find information related to a project.

When can we break this rule

A few guidelines can help you decide.

When a source repository matures enough such that you see a submodule that is generalizable beyond the project itself, then it's time to engage the help of a real software developer to refactor that chunk of code out of the source file into a separate package.

When the project matures enough such that there's a natural bifurcation in work that needs more independence from the original repository, then it's time to split the repository into two. At that point, apply the same principles to the new repository.

Why write data descriptor files

When you get a new CSV file, how do you know what the semantic meaning of each column is, what null values are, and other background information of that file?

Usually, we'd go in and ask another person. However, that's not scalable. Instead, if we provided a human-readable text file that provided all of the aforementioned information, that would be awesome! In comes the data descriptor file. (In the clinical research world, they are also known as "data dictionaries".)

But beyond that, the data descriptor file has another benefit! It takes manual work to sit down and comb through each file and provide a description of each of its columns, where the data came from, and more. This is all part of the process of understanding the data generating process, which is incredibly helpful for downstream modelling efforts. In essence, writing a data descriptor file per data file is an incredibly great first step in the exploratory data analysis (EDA) stage of doing data analysis, because you are literally exploring the structure of the data.

These are two great reasons to write descriptor files, which beat out the single downside: "it takes time".

How do you write data descriptor files

At its most basic form, you can simply write a README file for each data source. Plain text, fully customizable.

That said, some lightweight structure can help. I have previously opted for a YAML file format, which is both human readable and computer-parseable. In that YAML file, we can describe the table schema using the frictionless data TableSchema spec. One can also go for the full JSON that they specify (but it's not as easy to write by hand). In choosing to go with a specification, we effectively gain a checklist, helping us remember to describe everything that could be necessary!

Alternatives to data descriptor files

If you primarily handle tabular data (which, if my understanding is correct, forms the vast majority of data science use cases), then I would strongly suggest using pandera to not only validate your data (see: Validate your data wherever practically possible) but also to generate dataframe schemas that you can store as code. Pandera comes with the ability to generate a starter dataframe schema that one can continually update as data arrive. Storing your data descriptor as code not only allows you to annotate it with comments but also use it for validation itself: a double win.

Why write documentation

As your data science project progresses, you should be documenting your work somehow inside your project. Your future self and other colleagues will need mental context to help get up-to-speed with the project. That mental context can mean the difference between staying on course or veering off in unproductive directions.

Useful documentation helps you quickly onboard collaborators to the project. By reading your documentation, you will help them get oriented and know how to get things done with your project. You won't be available forever to everyone who might come by, so your documentation effectively scales the longevity and impact of your work.

How do you write useful documentation

To write effective documentation, we first need to recognize that there are actually four types of documentation. They are, respectively:

1. Tutorials
2. How-to Guides
3. Explanations
4. References

This is not a new concept, it is actually well-documented (ahem!) in the Diataxis Framework.

Concretely, here are some kinds of documentation that you will want to focus on.

The first is custom source code docstrings (a type of Reference). We write docstrings inside Python functions to document what we intend to accomplish with the code block and why that code needs to exist. Be diligent about writing down the why behind the what; it will help you recall the "what" later on.

The second is how-to guides for newcomers to the project (obviously under the How-to Guides category). These guides help your newcomers get up to speed on the commands needed to set up a local development environment for their project. Essentially the sequence of terminal incantations that they would need to type to start hacking on the project. As always, for non-obvious steps, always document the why!

The third involves crafting and telling a story of the project's progress. (We may consider this to be an Explanation-style documentation). For those of you who have done scientific research before, you'll know how this goes: it's essentially the lab meeting presentations that you deliver! Early on, your progress will be granular, but your progress will gain momentum as the project progresses. Doing this is important because the act of reflecting on prior work, summarizing, and linearizing it for yourself helps you catch logical gaps that need to be filled in, essentially identifying where you need to focus your project efforts.

The final one is the project README! The README usually exists as README.md or README.txt in the project root directory and serves a few purposes:

1. Giving an overview of why the project exists.
2. Providing an overview of the "rules of engagement" with the project.
3. Serving up a "Quickstart" or "Installation" section to guide users on how to get set up.
4. Showing an example of what they can do with the project.

The README file usually serves dual-purposes, both as a quick Tutorial and How-to Guide.

What tools should we use to write documentation?

On this matter, I would advocate that we simultaneously strive to be simple and automated. For Pythonistas, there are two predominant options that you can go with: Sphinx and MkDocs.

Sphinx

At first glance, most in the Python world would advocate for the use of Sphinx, which is the stalwart package used to generate documentation. Sphinx's power lies in its syntax and ecosystem of extensions: you can easily link out to other packages, build API documentation from docstrings, run examples in documentation as tests, and more.

MkDocs

However, if you're not already familiar with Sphinx, I would recommend getting started using MkDocs. Its core design is much simpler, relying only on Markdown files as the source for documentation. That is MkDoc's most significant advantage: from my vantage point, Markdown syntax knowledge is more widespread than Sphinx syntax knowledge; hence, it's much easier to invite collaborators to write documentation together. (Hint: the MkDocs Material theme by Squidfunk has a ton of super excellent features that easily enhance MkDocs!)

What principles should we keep in mind when writing docs?

Single source of truth

Firstly, you should define a single source of truth for statements that you make in your docs. If you can, avoid copy/pasting anything. Related ideas here are written in Define single sources of truth for your data sources.

Write to the audience

Secondly, you'll want to pick from several styles of writing. One effective way is to think of it in terms of answering critical questions for a project. An example list of questions that commonly show up in data projects mirror that of a scientific research paper and include (but are not limited to):

• What question does this project answer? What problem are you solving through this project? What is the bigger context of this project?
• What are the data backing the project, and from where do they come? Where is the data description? (see also: Write data descriptor files for your data sources)
• What methods were used in the project?
• What key insights should be gained from this project?

If your project also encompasses a tool that helps routinize the project in a production setting:

• What is the deployment strategy for the project? What pre-requisites are needed before we can "deploy" the project?
• What code/commands need to be executed at the command line/REPL/Jupyter notebook to use the tools built in this project?
• What are the tools available for the visualization of model results, and how ought they be interpreted?

As one of my reviewers, Simon Eng, mentioned, the overarching point is that your documentation should explain to someone else what's going on in the project.

Use semantic line breaks

Finally, it would be best if you used semantic line breaks, also known as semantic line feeds. Go ahead. I know you're curious; click on the links to learn why :).

Resources

I strongly recommend reading the Write The Docs guide to writing technical documentation.

Additionally, Admond Lee has additional reasons for writing documentation.