name: CI
on:
push:
branches: [main]
pull_request:
branches: [main]
env:
CARGO_TERM_COLOR: always
FORCE_JAVASCRIPT_ACTIONS_TO_NODE24: true
RUST_EXPERIMENTAL_FEATURES: >-
parallel
alpha-dft alpha-reaxff alpha-mlff alpha-obara-saika alpha-cga alpha-gsm alpha-sdr
beta-kpm beta-mbh beta-randnla beta-riemannian beta-cpm
PYTHON_BINDING_FEATURES: >-
parallel
alpha-dft alpha-reaxff alpha-mlff alpha-obara-saika alpha-cga alpha-gsm alpha-sdr
beta-kpm beta-mbh beta-randnla beta-riemannian beta-cpm
WASM_WEB_FEATURES: >-
parallel experimental-gpu
alpha-dft alpha-reaxff alpha-mlff alpha-obara-saika alpha-cga alpha-gsm alpha-sdr
alpha-dynamics-live alpha-imd
beta-kpm beta-mbh beta-randnla beta-riemannian beta-cpm
WASM_NODE_FEATURES: >-
alpha-dft alpha-reaxff alpha-mlff alpha-obara-saika alpha-cga alpha-gsm alpha-sdr
alpha-dynamics-live alpha-imd
beta-kpm beta-mbh beta-randnla beta-riemannian beta-cpm
jobs:
test:
name: Test (${{ matrix.os }} / ${{ matrix.suite }})
runs-on: ${{ matrix.os }}
strategy:
fail-fast: true
matrix:
include:
- os: ubuntu-latest
suite: full
- os: macos-latest
suite: smoke
- os: windows-latest
suite: smoke
steps:
- uses: actions/checkout@v6
- uses: dtolnay/rust-toolchain@stable
- uses: Swatinem/rust-cache@v2
- name: Unit tests
if: matrix.suite == 'full'
run: cargo test --lib --release
- name: Experimental feature smoke
if: matrix.suite == 'full'
run: cargo test --lib --release --features "${RUST_EXPERIMENTAL_FEATURES}"
- name: Smoke battery
run: cargo test --release --test ci -- --nocapture
lint:
name: Lint
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v6
- uses: dtolnay/rust-toolchain@stable
with:
components: clippy, rustfmt
- uses: Swatinem/rust-cache@v2
- run: cargo fmt --all -- --check
- run: cargo clippy --all-targets --features "${RUST_EXPERIMENTAL_FEATURES}" -- -D warnings
wasm:
name: WASM Build
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v6
- uses: dtolnay/rust-toolchain@stable
with:
targets: wasm32-unknown-unknown
- uses: Swatinem/rust-cache@v2
- name: Install wasm-pack
run: curl https://rustwasm.github.io/wasm-pack/installer/init.sh -sSf | sh
- name: Build canonical WASM packages
run: cd crates/wasm && bash build.sh --web-features "${WASM_WEB_FEATURES}" --node-features "${WASM_NODE_FEATURES}"
- name: Check alpha/beta subpath packaging
run: |
test -f crates/wasm/pkg/alpha/index.js
test -f crates/wasm/pkg/alpha/index.d.ts
test -f crates/wasm/pkg/beta/index.js
test -f crates/wasm/pkg/beta/index.d.ts
- name: Verify Node.js install
run: cd crates/wasm/pkg-node && node -e "const sci = require('./sci_form_wasm.js'); const alpha = require('./alpha'); const beta = require('./beta'); const r = JSON.parse(sci.embed('CCO', 42)); console.assert(r.num_atoms === 9, 'Expected 9 atoms'); console.assert(typeof sci.alpha_compute_dft === 'function', 'missing alpha root export'); console.assert(typeof sci.beta_compute_kpm_dos === 'function', 'missing beta root export'); console.assert(typeof alpha.alpha_modules_info === 'function', 'missing alpha subpath export'); console.assert(typeof beta.beta_modules_info === 'function', 'missing beta subpath export'); console.log('✓ Node.js WASM works with alpha/beta exports');"
- uses: actions/upload-artifact@v6
with:
name: wasm-pkg
path: crates/wasm/pkg/
- uses: actions/upload-artifact@v6
with:
name: wasm-pkg-node
path: crates/wasm/pkg-node/
python:
name: Python Wheels (${{ matrix.os }})
runs-on: ${{ matrix.os }}
strategy:
matrix:
os: [ubuntu-latest, macos-latest, windows-latest]
steps:
- uses: actions/checkout@v6
- uses: actions/setup-python@v6
with:
python-version: "3.11"
cache: pip
- uses: dtolnay/rust-toolchain@stable
- uses: Swatinem/rust-cache@v2
- name: Install maturin
run: pip install maturin
- name: Build wheel
run: cd crates/python && maturin build --release --features "${PYTHON_BINDING_FEATURES}"
- uses: actions/upload-artifact@v6
with:
name: python-wheel-${{ matrix.os }}
path: target/wheels/*.whl