Split out a rust binary for the CLI #52

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Merged

jelmer merged 27 commits into main from rust

Aug 4, 2025

.github/workflows/test.yml

            
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    @@ -1,13 +1,50 @@
  
    ---

    name: Python tests

    name: Tests

    "on":

      - push

      - pull_request

    env:

      CARGO_TERM_COLOR: always

      RUST_BACKTRACE: 1

    jobs:

      pythontests:

      rust-tests:

        name: Rust Tests

        runs-on: ${{ matrix.os }}

        strategy:

          matrix:

            os: [ubuntu-latest, macos-latest]

            rust: [stable]

          fail-fast: false

        steps:

          - uses: actions/checkout@v3

          - name: Install Rust

            uses: dtolnay/rust-toolchain@master

            with:

              toolchain: ${{ matrix.rust }}

              components: rustfmt

          - name: Install Python (for PyO3)

            uses: actions/setup-python@v4

            with:

              python-version: '3.11'

          - name: Install python dependencies

            run: |

              python -m pip install --upgrade pip

              python -m pip install pyright

          - name: Check Rust formatting

            run: cargo fmt --all -- --check

          - name: Build

            run: cargo build --verbose

          - name: Run Rust tests

            run: cargo test --verbose

            env:

              RUST_TEST_THREADS: 2

      pythontests:

        name: Python Tests

        runs-on: ${{ matrix.os }}

        strategy:

          matrix:

    @@ -16,9 +53,9 @@ jobs:
  
          fail-fast: false

        steps:

          - uses: actions/checkout@v2

          - uses: actions/checkout@v3

          - name: Set up Python ${{ matrix.python-version }}

            uses: actions/setup-python@v2

            uses: actions/setup-python@v4

            with:

              python-version: ${{ matrix.python-version }}

          - name: Install dependencies

.gitignore

-Original file line number
+Diff line change
@@ Expand Up / @@ -4,4 +4,22 @@ __pycache__ @@
     .tox
     *~
     *.swp
+    *.swo
+    *.un~
     build/
+    .venv/
+    .pytest_cache/
+    mutants.out/
+    mutants.out.*/
+    .mypy_cache/
+    .coverage
+    htmlcov/
+    *.pyc
+    *.pyo
+    *.pyd
+    .DS_Store
+    # Added by cargo
+    /target

CONTRIBUTING.md

            
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    @@ -2,69 +2,122 @@
  
    Thank you for your interest in contributing to Dissolve! This document provides guidelines for contributing to the project.

    ## Development Setup

    ## 🛠️ Development Setup

    1. Clone the repository and install dependencies:

    ### Prerequisites

    - **Rust toolchain** (1.70+): Install via [rustup.rs](https://rustup.rs/)

    - **Python** (3.8+): For the decorator package and testing

    - **Git**: For version control

    ### Initial Setup

    1. **Clone and build**:

       ```bash

       git clone https://github.com/jelmer/dissolve

       cd dissolve

       # Build Rust components

       cargo build

       # Install Python package in development mode

       pip install -e .

       ```

    2. **Install development dependencies**:

       ```bash

       # Python tools

       pip install -e .[dev]

       # Rust tools (if not already installed)

       rustup component add clippy rustfmt

       ```

    2. Install pre-commit hooks (optional but recommended):

    3. **Optional: Pre-commit hooks**:

       ```bash

       pre-commit install

       ```

    ## Code Quality

    ## 🧪 Testing & Code Quality

    We maintain high code quality standards using several tools:

    ### Linting and Formatting

    - **Ruff**: Used for linting and code formatting

      ```bash

      ruff check .

      ruff format .

      ```

    ### Type Checking

    - **MyPy**: Used for static type checking

      ```bash

      mypy dissolve/

      ```

    ### Testing

    - **Pytest**: Used for running tests

      ```bash

      pytest

      ```

    ### Rust Development

    ```bash

    # Run all tests

    cargo test

    **All new code should include comprehensive unit tests.** Tests should cover:

    - Normal operation and expected behavior

    - Edge cases and error conditions

    - Different input combinations and scenarios

    # Run with specific thread limit (recommended for CI)

    RUST_TEST_THREADS=4 cargo test

    Place tests in the `tests/` directory following the naming convention `test_<module_name>.py`.

    # Check code style

    cargo clippy

    ## Before Submitting a Pull Request

    # Format code

    cargo fmt

    Please ensure your code passes all quality checks:

    # Run clippy with fixes

    cargo clippy --fix

    ```

    ### Python Development

    ```bash

    ruff check .

    # Format Python code

    ruff format .

    # Check Python code style

    ruff check .

    # Fix Python issues

    ruff check --fix .

    # Type checking

    mypy dissolve/

    pytest

    # Run Python tests

    PYTHONPATH=. pytest dissolve/tests/

    ```

    ## Design Guidelines

    ### 🚨 Important: Test Parallelism

    The test suite creates many **Pyright LSP instances** which can be resource-intensive:

    - **Default**: Tests auto-limit to 4 threads to prevent timeouts

    - **CI/Limited Resources**: Use `RUST_TEST_THREADS=2 cargo test` 

    - **Powerful Machines**: You can try `RUST_TEST_THREADS=8 cargo test` but may hit timeouts

    Please read [DESIGN.md](DESIGN.md) to understand the project's architecture and design principles before making significant changes.

    ### Test Guidelines

    **All new code must include comprehensive tests** covering:

    - ✅ Normal operation and expected behavior

    - ✅ Edge cases and error conditions  

    - ✅ Different input combinations

    - ✅ Integration with existing components

    ## Submitting Changes

    **Test Organization**:

    - **Rust tests**: Place in `src/tests/test_<feature>.rs`

    - **Python tests**: Place in `dissolve/tests/test_<module>.py`

    - **Integration tests**: Use existing `src/tests/test_*_comprehensive.rs` patterns

    1. Fork the repository

    2. Create a feature branch

    3. Make your changes

    4. Ensure all tests pass and code quality checks succeed

    5. Submit a pull request with a clear description of your changes

    ## 📋 Contribution Workflow

    ### Before You Start

    1. **Read [DESIGN.md](DESIGN.md)** to understand the architecture and design principles

    2. **Check existing issues** on [GitHub](https://github.com/jelmer/dissolve/issues)

    3. **Fork the repository** and create a feature branch

    ### Development Process

    1. **Write code** following the established patterns

    2. **Add tests** that cover your changes comprehensively

    3. **Run the full test suite**:

       ```bash

       # Rust components

       cargo test

       cargo clippy

       cargo fmt --check

       # Python components  

       ruff check .

       ruff format --check .

       mypy dissolve/

       ```

    4. **Update documentation** if needed

    5. **Submit a pull request** with a clear description of your changes

    Thank you for contributing!
      
    Thank you for contributing to Dissolve! 🙏

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