potentials 0.1.0

A lightweight Rust library for classical molecular dynamics potentials, providing modular force field components (LJ, bonds, angles, torsions) for major systems like DREIDING, AMBER, and GROMOS, with high-performance, branchless kernels in no-std scientific computing.
Documentation
name: CI

on:
  - push
  - pull_request

env:
  CARGO_TERM_COLOR: always

jobs:
  build-std:
    name: Build (std)
    runs-on: ${{ matrix.os }}
    strategy:
      fail-fast: false
      matrix:
        os: [ubuntu-latest, windows-latest, macos-latest]
        rust: [stable, beta]

    steps:
      - uses: actions/checkout@v4

      - name: Install Rust toolchain
        uses: dtolnay/rust-toolchain@stable
        with:
          toolchain: ${{ matrix.rust }}
          components: clippy, rustfmt

      - name: Cache cargo
        uses: Swatinem/rust-cache@v2

      - name: Build (debug)
        run: cargo build --verbose

      - name: Build (release)
        run: cargo build --release --verbose

      - name: Run tests
        run: cargo test --verbose

      - name: Run doc tests
        run: cargo test --doc --verbose

  build-no-std:
    name: Build (no_std + libm)
    runs-on: ubuntu-latest
    strategy:
      matrix:
        rust: [stable, beta]

    steps:
      - uses: actions/checkout@v4

      - name: Install Rust toolchain
        uses: dtolnay/rust-toolchain@stable
        with:
          toolchain: ${{ matrix.rust }}

      - name: Cache cargo
        uses: Swatinem/rust-cache@v2

      - name: Build no_std (debug)
        run: cargo build --no-default-features --features libm --verbose

      - name: Build no_std (release)
        run: cargo build --release --no-default-features --features libm --verbose

  clippy:
    name: Clippy
    runs-on: ubuntu-latest

    steps:
      - uses: actions/checkout@v4

      - name: Install Rust stable
        uses: dtolnay/rust-toolchain@stable
        with:
          components: clippy

      - name: Cache cargo
        uses: Swatinem/rust-cache@v2

      - name: Run Clippy (std)
        run: cargo clippy --all-targets -- -D warnings

      - name: Run Clippy (no_std)
        run: cargo clippy --no-default-features --features libm -- -D warnings

  rustfmt:
    name: Format
    runs-on: ubuntu-latest

    steps:
      - uses: actions/checkout@v4

      - name: Install Rust stable
        uses: dtolnay/rust-toolchain@stable
        with:
          components: rustfmt

      - name: Check formatting
        run: cargo fmt --all -- --check

  docs:
    name: Documentation
    runs-on: ubuntu-latest

    steps:
      - uses: actions/checkout@v4

      - name: Install Rust stable
        uses: dtolnay/rust-toolchain@stable

      - name: Cache cargo
        uses: Swatinem/rust-cache@v2

      - name: Build docs
        run: cargo doc --no-deps --verbose
        env:
          RUSTDOCFLAGS: -D warnings