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DeePMD-kit Contributing Guide

Welcome to DeePMD-kit!

What you can contribute

You can either make a code contribution, help improve our document or offer help to other users. Your help is always appreciated. Come and have fun!

Code contribution

You can start from any one of the following items to help improve deepmd-kit

  • Smash a bug
  • Implement a feature or add a patch, whatever you think deepmd-kit is missing
  • Browse issues, find an issue labeled enhancement or bug, and help to solve it.

See here for some before-hand heads-up.

See here to learn how to contribute.

Document improvement

You can start from any one of the following items to help improve DeePMD-kit Docs:

  • Fix typos or format (punctuation, space, indentation, code block, etc.)
  • Fix or update inappropriate or outdated descriptions
  • Add missing content (sentence, paragraph, or a new document)
  • Translate docs changes from English to Chinese

Offer help

You can help other users of deepmd-kit in the following way

  • Submit, reply to, and resolve issues
  • (Advanced) Review Pull Requests created by others

Before you contribute

Overview of DeePMD-kit

Currently, we maintain two main branch:

  • master: stable branch with version tag
  • devel : branch for developers

Developer guide

See documentation for coding conventions, API and other needs-to-know of the code.

How to contribute

Please perform the following steps to create your Pull Request to this repository. If don't like to use commands, you can also use GitHub Desktop, which is easier to get started. Go to git documentation if you want to really master git.

Step 1: Fork the repository

  1. Visit the project: https://github.com/deepmodeling/deepmd-kit
  2. Click the Fork button on the top right and wait it to finish.

Step 2: Clone the forked repository to local storage and set configurations

  1. Clone your own repo, not the public repo (from deepmodeling) ! And change the branch to devel.

    git clone https://github.com/$username/deepmd-kit.git
# Replace `$username` with your GitHub ID

git checkout devel

  2. Add deepmodeling's repo as your remote repo, we can name it "upstream". And fetch upstream's latest codes to your workstation.

    git remote add upstream https://github.com/deepmodeling/deepmd-kit.git
# After you add a remote repo, your local repo will be automatically named "origin".

git fetch upstream

# If your current codes are behind the latest codes, you should merge latest codes first.
# Notice you should merge from "devel"!
git merge upstream/devel

  3. Modify your codes and design unit tests.

  4. Commit your changes

    git status # Checks the local status
git add <file> ... # Adds the file(s) you want to commit. If you want to commit all changes, you can directly use `git add.`
git commit -m "commit-message: update the xx"

  5. Push the changed codes to your original repo on github.

    git push origin devel

Alternatively: Create a new branch

  1. Get your local master up-to-date with upstream/master.

    cd $working_dir/deepmd-kit
git fetch upstream
git checkout master
git rebase upstream/master

  2. Create a new branch based on the master branch.

    git checkout -b new-branch-name

  3. Modify your codes and design unit tests.

  4. Commit your changes

    git status # Checks the local status
git add <file> ... # Adds the file(s) you want to commit. If you want to commit all changes, you can directly use `git add.`
git commit -m "commit-message: update the xx"

  5. Keep your branch in sync with upstream/master

    # While on your new branch
git fetch upstream
git rebase upstream/master

  6. Push your changes to the remote

    git push -u origin new-branch-name # "-u" is used to track the remote branch from origin

Step 3: Create a pull request

  1. Visit your fork at https://github.com/$username/deepmd-kit (replace $username with your GitHub ID)
  2. Click pull requests, followed by New pull request and Compare & pull request to create your PR.

Now, your PR is successfully submitted! After this PR is merged, you will automatically become a contributor to DeePMD-kit.

Contact us

E-mail: contact@deepmodeling.org