For developers and contributors¶

Setting up a dedicated code editor¶

Using a code editor or IDE is useful when contributing to a codebase. Many products are available; use what is most familiar. For new developers, we recommend VS Code since it is lightweight, free, and has a breadth of community extensions.

Make your copy of nmrcryspy on GitHub¶

Making a copy of someone’s code on GitHub is the same as making a fork. A fork is a complete copy of the code and its revision history.

Log in to a GitHub account.
Go to the nmrcryspy Github home page.
Click on the fork button.

You will see a short animation of Octocat scanning a book on a flatbed scanner. After that, you should find yourself on the home page for your forked copy of nmrcryspy.

Create a development environment¶

It is good practice to create separate virtual environments when developing packages. There are many environment managers available; however, we recommend using Anaconda or Miniconda.

Note

For Mac users with Apple Silicon, Anaconda and Miniconda are natively supported on M1 as of release 2022.05. See the downloads page for compatible versions.

If your Python is built for Apple Silicon, the following command should display similar output.

$ file `which python`
/some/path/to/python: Mach-O 64-bit executable arm64

The following is an example of creating a Conda environment.

$ conda create -n nmrcryspy-dev python=3.9

The above command will create a new environment named nmrcryspy-dev using Python 3.9. To activate the environment, use

$ conda activate nmrcryspy-dev

Make sure git is installed on your computer¶

Git is a source code management system. It keeps track of the changes made to the code and manages contributions from several individuals. You may notice that much of its terminology comes from river and tree metaphors, i.e., source, fork, branch, upstream, etc. You may read about git at the Git Basics.

If you are using anaconda/miniconda, you probably have git pre-installed. To check, type in terminal

$ git --version
# if git is installed, you will get something like git version 2.30.2

If git is not installed, install it before continuing.

Basic git configuration:

Follow the instructions at Set Up Git at GitHub to configure:

your user name and email in your copy of git.
authentication, so you don’t have to type your GitHub password every time you

You’ll need to access GitHub from the command line.

Copy your fork of nmrcryspy from GitHub to your computer¶

Unless you plan on always editing the code using the online Github editor, you may need to copy the fork of nmrcryspy from your GitHub account to your computer. Make a complete copy of the fork with

$ git clone --recursive https://github.com/your-user-name/nmrcryspy.git

Insert your-user-name with your GitHub account username. If there is an error at this stage, it is probably an error in setting up authentication.

You now have a copy of the nmrcryspy fork from your GitHub account to your local computer into a nmrcryspy folder.

Understanding Remotes¶

In git, the name for another location of the same repository is remote. The repository that contains the latest “official” development version is traditionally called the upstream remote. You can read more about remotes on Git Basics.

At this point, your local copy of nmrcryspy doesn’t know where the upstream development version of nmrcryspy is. To let git know, change into the nmrcryspy folder you created in the previous step, and add a remote:

cd nmrcryspy
git remote add nmrcryspy git://github.com/mVenetos97/nmrcryspy.git

You can check that everything is set up correctly so far by asking git to show you all of the remotes it knows about for your local repository of nmrcryspy with git remote -v, which should display

upstream git://github.com/mVenetos97/nmrcryspy.git (fetch)
upstream git://github.com/mVenetos97/nmrcryspy.git (push)
origin git@github.com:your-user-name/nmrcryspy.git (fetch)
origin git@github.com:your-user-name/nmrcryspy.git (push)

Build the development version of nmrcryspy¶

Build and install¶

Before building the development version of nmrcryspy, install the development requirement packages with pip. In the directory where your copy of nmrcryspy is, type:

$ pip install -r requirements-dev.txt
$ pip install -e .

As before, if you get an error that you don’t have the permission to install the package into the default site-packages directory, you may try installing by adding the --user option.

Note for the developers and contributors¶

Before commits: nmrcryspy follows Python community standards for writing code and documentation. To help guide the developers and contributors toward these standards, we have created a .pre-commit-config.yaml file that, when used with pre-commit, will inspect the code and document for issues. To set up pre-commit, type the following one-time install statement in the terminals,

$ pre-commit install

Once set up, navigate to the root level of the nmrcryspy folder and type

$ pre-commit run

The above statement auto-fixes some issues and lists others for you to fix. Review the changes and address the listed issues before a git commit.

Note

The pre-commit command ignores unstaged changes. Before running pre-commit run, make sure to stage files for a commit.