Hello, World!

.github/workflows/python-publish.yml

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+name: Upload Python Package
+
+on:
+  release:
+    types: [published]
+
+  workflow_dispatch:
+
+
+permissions:
+  contents: read
+
+
+jobs:
+  deploy:
+    runs-on: ubuntu-latest
+    env:
+      TWINE_USERNAME: __token__
+      TWINE_PASSWORD: ${{ secrets.PYPI_API_TOKEN }}
+
+    steps:
+    - uses: actions/checkout@v4
+
+    - name: Set up Python
+      uses: actions/setup-python@v3
+      with:
+        python-version: '3.x'
+
+    - name: Install dependencies
+      run: |
+        python -m pip install --upgrade pip
+        python -m pip install hatchling twine
+
+    - name: Build & Publish cuequivariance
+      working-directory: cuequivariance
+      run: |
+        hatchling build
+        twine upload dist/*
+
+    - name: Build & Publish cuequivariance-jax
+      working-directory: cuequivariance_jax
+      run: |
+        hatchling build
+        twine upload dist/*
+
+    - name: Build & Publish cuequivariance-torch
+      working-directory: cuequivariance_torch
+      run: |
+        hatchling build
+        twine upload dist/*

.github/workflows/static.yml

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+name: Build Documentation
+
+on:
+  # Runs on pushes targeting the default branch
+  push:
+    branches: ["main"]
+
+  # Allows you to run this workflow manually from the Actions tab
+  workflow_dispatch:
+
+# Sets permissions of the GITHUB_TOKEN to allow deployment to GitHub Pages
+permissions:
+  contents: read
+  pages: write
+  id-token: write
+
+# Allow only one concurrent deployment, skipping runs queued between the run in-progress and latest queued.
+# However, do NOT cancel in-progress runs as we want to allow these production deployments to complete.
+concurrency:
+  group: "pages"
+  cancel-in-progress: false
+
+jobs:
+  # Single deploy job since we're just deploying
+  deploy:
+    environment:
+      name: github-pages
+      url: ${{ steps.deployment.outputs.page_url }}
+    runs-on: ubuntu-latest
+    steps:
+      - name: Checkout
+        uses: actions/checkout@v4
+      - name: Setup Pages
+        uses: actions/configure-pages@v5
+      - name: Set up Python
+        uses: actions/setup-python@v3
+        with:
+          python-version: "3.11"
+      - name: Build sphinx
+        run: |
+          python -m pip install --upgrade pip
+          python -m pip install pytest
+          python -m pip install ./cuequivariance
+          python -m pip install ./cuequivariance_jax
+          python -m pip install ./cuequivariance_torch
+          pip install -r docs/requirements.txt
+          sphinx-build -b html docs docs/public
+      - name: Upload artifact
+        uses: actions/upload-pages-artifact@v3
+        with:
+          path: 'docs/public'
+      - name: Deploy to GitHub Pages
+        id: deployment
+        uses: actions/deploy-pages@v4

.github/workflows/tests.yml

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+name: Run Tests
+
+on:
+  push:
+    branches: [ "main" ]
+  pull_request:
+    branches: [ "main" ]
+
+
+jobs:
+  cuequivariance:
+
+    runs-on: ubuntu-latest
+    strategy:
+      fail-fast: false
+      matrix:
+        python-version: ["3.10", "3.11", "3.12"]
+
+    steps:
+    - uses: actions/checkout@v4
+    - name: Set up Python ${{ matrix.python-version }}
+      uses: actions/setup-python@v3
+      with:
+        python-version: ${{ matrix.python-version }}
+    - name: Install dependencies
+      run: |
+        python -m pip install --upgrade pip
+        python -m pip install pytest
+        python -m pip install ./cuequivariance
+    - name: Test with pytest
+      run: |
+        pytest --doctest-modules cuequivariance
+
+  cuequivariance-jax:
+
+    runs-on: ubuntu-latest
+    strategy:
+      fail-fast: false
+      matrix:
+        python-version: ["3.10", "3.11", "3.12"]
+
+    steps:
+    - uses: actions/checkout@v4
+    - name: Set up Python ${{ matrix.python-version }}
+      uses: actions/setup-python@v3
+      with:
+        python-version: ${{ matrix.python-version }}
+    - name: Install dependencies
+      run: |
+        python -m pip install --upgrade pip
+        python -m pip install pytest
+        python -m pip install ./cuequivariance
+        python -m pip install ./cuequivariance_jax
+    - name: Test with pytest
+      run: |
+        pytest --doctest-modules cuequivariance_jax
+
+  cuequivariance-torch:
+
+    runs-on: self-hosted
+    strategy:
+      fail-fast: false
+      matrix:
+        python-version: ["3.12"]
+
+    steps:
+    - uses: actions/checkout@v4
+    - name: Set up Python ${{ matrix.python-version }}
+      uses: actions/setup-python@v3
+      with:
+        python-version: ${{ matrix.python-version }}
+    - name: Install dependencies
+      run: |
+        python -m pip install --upgrade pip
+        python -m pip install pytest
+        python -m pip install torch
+        python -m pip install ./cuequivariance
+        python -m pip install ./cuequivariance_torch
+        python -m pip install e3nn
+    - name: Test with pytest
+      run: |
+        pytest --doctest-modules cuequivariance_torch

.gitignore

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+__pycache__
+docs/api/generated/
+docs/public/
+docs/jupyter_execute/

CHANGELOG.md

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+## 0.1.0 (2024-11-18)
+
+- Beta version of cuEquivariance released.

CONTRIBUTING.md

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+# Contribution Rules
+
+## Issue Tracking
+
+* All requests for enhancements, bug fixes, or features must begin with the creation of an [issue](https://github.com/NVIDIA/cuEquivariance/issues).
+  * The issue request will be reviewed by the NVIDIA team and approved prior to pull request integration and code review.
+
+
+## Coding Guidelines
+
+- To maintain consistency in code formatting and style, you should run `black` or `ruff` on the modified sources.
+
+- Avoid introducing unnecessary complexity into existing code so that maintainability and readability are preserved.
+
+- Try to keep pull requests (PRs) as concise as possible:
+  - Avoid committing commented-out code.
+  - Wherever possible, each PR should address a single concern. If there are several otherwise-unrelated things that should be fixed to reach a desired endpoint, our recommendation is to open several PRs and indicate the dependencies in the description. The more complex the changes are in a single PR, the more time it will take to review those changes.
+
+- Make sure that you can contribute your work to open source (no license and/or patent conflict is introduced by your code). You will need to [`sign`](#signing-your-work) your commit.
+
+- Thanks in advance for your patience as we review your contributions; we do appreciate them!
+
+
+## Pull Requests
+Developer workflow for code contributions is as follows:
+
+1. Developers must first [fork](https://help.github.com/en/articles/fork-a-repo) the [upstream](https://github.com/NVIDIA/cuEquivariance) cuEquivariance repository.
+
+2. Git clone the forked repository and push changes to the personal fork.
+
+  ```bash
+git clone https://github.com/YOUR_USERNAME/YOUR_FORK.git cuequivariance
+# Checkout the targeted branch and commit changes
+# Push the commits to a branch on the fork (remote).
+git push -u origin <local-branch>:<remote-branch>
+  ```
+
+3. Once the code changes are staged on the fork and ready for review, a [Pull Request](https://help.github.com/en/articles/about-pull-requests) (PR) can be [requested](https://help.github.com/en/articles/creating-a-pull-request) to merge the changes from a branch of the fork into a selected branch of upstream.
+  * Exercise caution when selecting the source and target branches for the PR.
+  * Creation of a PR creation kicks off the code review process.
+  * While under review, mark your PRs as work-in-progress by prefixing the PR title with [WIP].
+
+
+## Signing Your Work
+We require that all contributors "sign-off" on their commits. This certifies that the contribution is your original work, or you have rights to submit it under the same license, or a compatible license.
+Any contribution which contains commits that are not Signed-Off will not be accepted.
+
+To sign off on a commit you simply use the `--signoff` (or `-s`) option when committing your changes:
+```bash
+$ git commit -s -m "Add cool feature."
+```
+
+This will append the following to your commit message:
+```
+Signed-off-by: Your Name <[email protected]>
+```
+
+#### Full text of the DCO
+
+```
+Developer Certificate of Origin
+Version 1.1
+
+Copyright (C) 2004, 2006 The Linux Foundation and its contributors.
+1 Letterman Drive
+Suite D4700
+San Francisco, CA, 94129
+
+Everyone is permitted to copy and distribute verbatim copies of this license document, but changing it is not allowed.
+```
+
+```
+Developer's Certificate of Origin 1.1
+
+By making a contribution to this project, I certify that:
+
+(a) The contribution was created in whole or in part by me and I have the right to submit it under the open source license indicated in the file; or
+
+(b) The contribution is based upon previous work that, to the best of my knowledge, is covered under an appropriate open source license and I have the right under that license to submit that work with modifications, whether created in whole or in part by me, under the same open source license (unless I am permitted to submit under a different license), as indicated in the file; or
+
+(c) The contribution was provided directly to me by some other person who certified (a), (b) or (c) and I have not modified it.
+
+(d) I understand and agree that this project and the contribution are public and that a record of the contribution (including all personal information I submit with it, including my sign-off) is maintained indefinitely and may be redistributed consistent with this project or the open source license(s) involved.
+```