Variational_Quantum_Eigensolver/.github/workflows/tests.yml at main · SidRichardsQuantum/Variational_Quantum_Eigensolver · GitHub

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name: tests

on:
  push:
    branches: ["main"]
  pull_request:
    branches: ["main"]
  schedule:
    - cron: "17 3 * * *"
  workflow_dispatch:
    inputs:
      python-version:
        description: "Python version for the full integration job"
        required: false
        default: "3.12"
        type: string
      pytest-args:
        description: "pytest arguments for the full integration job"
        required: false
        default: "-q -o addopts="
        type: string

concurrency:
  group: ${{ github.workflow }}-${{ github.ref }}
  cancel-in-progress: true

jobs:
  fast-tests:
    name: fast tests (${{ matrix.python-version }})
    runs-on: ubuntu-latest

    strategy:
      fail-fast: false
      matrix:
        python-version: ["3.10", "3.11", "3.12", "3.13"]

    env:
      PYTHONUTF8: "1"

    steps:
      - name: Checkout repository
        uses: actions/checkout@v4

      - name: Set up Python
        uses: actions/setup-python@v5
        with:
          python-version: ${{ matrix.python-version }}
          cache: "pip"
          cache-dependency-path: |
            pyproject.toml

      - name: Install package + test deps
        run: |
          python -m pip install --upgrade pip
          python -m pip install -e ".[dev]"
          python -m pip install pyscf

      - name: Debug environment
        run: |
          python --version
          python -m pip --version
          python -m pip freeze | sed -n '1,200p'

      - name: Run fast tests
        run: |
          pytest -q

  full-tests:
    name: full integration tests
    runs-on: ubuntu-latest
    if: github.event_name == 'schedule' || github.event_name == 'workflow_dispatch'

    env:
      PYTHONUTF8: "1"

    steps:
      - name: Checkout repository
        uses: actions/checkout@v4

      - name: Set up Python
        uses: actions/setup-python@v5
        with:
          python-version: ${{ inputs['python-version'] || '3.12' }}
          cache: "pip"
          cache-dependency-path: |
            pyproject.toml

      - name: Install package + test deps
        run: |
          python -m pip install --upgrade pip
          python -m pip install -e ".[dev]"
          python -m pip install pyscf

      - name: Debug environment
        run: |
          python --version
          python -m pip --version
          python -m pip freeze | sed -n '1,200p'

      - name: Run full test suite
        run: |
          pytest ${{ inputs['pytest-args'] || '-q -o addopts=' }}

  numpy2-compat:
    name: NumPy 2 compatibility probe
    runs-on: ubuntu-latest
    if: github.event_name == 'schedule' || github.event_name == 'workflow_dispatch'
    continue-on-error: true

    env:
      PYTHONUTF8: "1"

    steps:
      - name: Checkout repository
        uses: actions/checkout@v4

      - name: Set up Python
        uses: actions/setup-python@v5
        with:
          python-version: "3.13"
          cache: "pip"
          cache-dependency-path: |
            pyproject.toml

      - name: Install with NumPy 2 override
        run: |
          python -m pip install --upgrade pip
          python -m pip install -e ".[dev]" pyscf
          python -m pip install --upgrade --no-deps "numpy>=2,<3" "scipy>=1.17,<2"

      - name: Debug environment
        run: |
          python --version
          python -m pip freeze | sed -n '1,200p'

      - name: Run fast tests against NumPy 2
        run: |
          pytest -q