From ceb98003d63a001e6b691430d8440420fcf9cb66 Mon Sep 17 00:00:00 2001 From: Finlay Clark Date: Mon, 23 Feb 2026 10:36:40 +0000 Subject: [PATCH 1/5] Add multiple Python version environments --- .github/workflows/ci.yaml | 41 +- pixi.lock | 8097 ++++++++++++++++++++++++++++++------- pyproject.toml | 23 +- 3 files changed, 6710 insertions(+), 1451 deletions(-) diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index c6a2518..b6cfa28 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -20,44 +20,35 @@ jobs: uses: pre-commit/action@v3.0.1 test-matrix: + name: Test (${{ matrix.os }}, ${{ matrix.environment }}) needs: pre-commit + runs-on: ${{ matrix.os }} strategy: - matrix: - include: - - os: ubuntu-latest - pixi-platform: linux-64 - - os: macos-latest - pixi-platform: osx-arm64 fail-fast: false - - runs-on: ${{ matrix.os }} + matrix: + os: [ubuntu-latest, macos-latest] + environment: + - cpu-py311 + - cpu-py312 + - pydantic-1-cpu-py311 + - pydantic-1-cpu-py312 steps: - - name: Checkout - uses: actions/checkout@v4 + - uses: actions/checkout@v4 - name: Setup pixi uses: prefix-dev/setup-pixi@v0.9.3 with: pixi-version: v0.62.2 cache: true - environments: default pydantic-1-cpu + environments: ${{ matrix.environment }} - - name: Run tests with pydantic >=2 - run: | - pixi run test - - - name: Run tests with pydantic <2 - run: | - pixi run --environment pydantic-1-cpu test + - name: Run tests + run: pixi run -e ${{ matrix.environment }} test - - name: Test examples with pydantic >=2 - run: | - pixi run test-examples - - - name: Build docs - run: | - pixi run docs + - name: Test examples + if: ${{ !contains(matrix.environment, 'pydantic-1') }} + run: pixi run -e ${{ matrix.environment }} test-examples - name: CodeCov uses: codecov/codecov-action@v4.1.1 diff --git a/pixi.lock b/pixi.lock index c3d25a4..89cbccc 100644 --- a/pixi.lock +++ b/pixi.lock @@ -1,6 +1,6 @@ version: 6 environments: - cu12: + cpu-py311: channels: - url: https://conda.anaconda.org/conda-forge/ indexes: @@ -10,52 +10,50 @@ environments: packages: linux-64: - 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steps: - - name: Checkout - uses: actions/checkout@v4 - - - name: Run pre-commit - uses: pre-commit/action@v3.0.1 + - uses: actions/checkout@v4 + - uses: pre-commit/action@v3.0.1 test-matrix: - name: Test (${{ matrix.os }}, ${{ matrix.environment }}) + name: Test (${{ matrix.os }}, ${{ matrix.toolkit }}-${{ matrix.extras }}-py${{ matrix.python-version }}) needs: pre-commit + runs-on: ${{ matrix.os }} env: OE_LICENSE: ${{ github.workspace }}/oe_license.txt + PIXI_ENV: ${{ matrix.toolkit }}-${{ matrix.extras }}-py${{ matrix.python-version }} - needs: pre-commit - strategy: - matrix: - os: [ubuntu-latest, macos-latest] - pixi-environment: [default, pydantic-1-cpu, ambertools, openeye] - fail-fast: false - - runs-on: ${{ matrix.os }} strategy: fail-fast: false matrix: os: [ubuntu-latest, macos-latest] - pixi-environment: - # Standard CPU envs with ambertools and openeye - - openeye-fe-examples-cpu-py311 - - openeye-fe-examples-cpu-py312 - - ambertools-fe-examples-cpu-py311 - - ambertools-fe-examples-cpu-py312 - - # Stripped down envs with no ambertools - - openeye-cpu-py311 - - openeye-cpu-py312 - - # CUDA 12 envs - - ambertools-fe-examples-cu12-py311 - - ambertools-fe-examples-cu12-py312 - - # Pydantic 1 envs - - ambertools-examples-pydantic-1-cpu-py311 - - ambertools-examples-pydantic-1-cpu-py312 - - ambertools-examples-pydantic-1-cu12-py311 - - ambertools-examples-pydantic-1-cu12-py312 + python-version: ["311", "312"] + toolkit: [openeye, ambertools] + extras: [fe-examples-cpu, fe-examples-cu12, cpu, examples-pydantic-1-cpu, examples-pydantic-1-cu12] + exclude: + # No CUDA or pydantic 1 envs with OE + - toolkit: openeye + extras: fe-examples-cu12 + - toolkit: openeye + extras: examples-pydantic-1-cpu + - toolkit: openeye + extras: examples-pydantic-1-cu12 + # CUDA envs don't run on macOS + - os: macos-latest + extras: fe-examples-cu12 + - os: macos-latest + extras: examples-pydantic-1-cu12 steps: - - uses: actions/checkout@v4 - - - name: Make oe_license.txt file from GH org secret "OE_LICENSE" - env: - OE_LICENSE_TEXT: ${{ secrets.OE_LICENSE }} - run: echo "${OE_LICENSE_TEXT}" > ${OE_LICENSE} - - - name: Setup pixi - uses: prefix-dev/setup-pixi@v0.9.3 - with: - pixi-version: v0.62.2 - cache: true - environments: ${{ matrix.pixi-environment }} - - - name: Run tests - run: pixi run -e ${{ matrix.pixi-environment }} test - - - name: Test examples - if: ${{ contains(matrix.pixi-environment, 'examples') }} - run: pixi run -e ${{ matrix.pixi-environment }} test-examples - - - name: CodeCov - uses: codecov/codecov-action@v4.1.1 - with: - file: ./coverage.xml - flags: unittests - token: ${{ secrets.CODECOV_TOKEN }} + - uses: actions/checkout@v4 + + - name: Write OE license file + env: + OE_LICENSE_TEXT: ${{ secrets.OE_LICENSE }} + run: echo "${OE_LICENSE_TEXT}" > "${OE_LICENSE}" + + - name: Setup pixi + uses: prefix-dev/setup-pixi@v0.9.3 + with: + pixi-version: v0.63.2 + cache: true + environments: ${{ env.PIXI_ENV }} + + - name: Run tests + run: pixi run -e "${{ env.PIXI_ENV }}" test + + - name: Test examples + if: contains(env.PIXI_ENV, 'examples') + run: pixi run -e "${{ env.PIXI_ENV }}" test-examples + + - name: CodeCov + uses: codecov/codecov-action@v5 + with: + file: ./coverage.xml + flags: unittests + token: ${{ secrets.CODECOV_TOKEN }} test: needs: test-matrix runs-on: ubuntu-latest if: always() - steps: - - name: Check test matrix result - run: | - if [[ "${{ needs.test-matrix.result }}" != "success" ]]; then - echo "One or more test matrix jobs failed or were cancelled." - exit 1 - fi + - name: Check test matrix result + run: | + if [[ "${{ needs.test-matrix.result }}" != "success" ]]; then + echo "One or more test matrix jobs failed or were cancelled." + exit 1 + fi From 9ab692396a83fff78937a7d45fef9803aee506d5 Mon Sep 17 00:00:00 2001 From: Finlay Clark Date: Tue, 3 Mar 2026 12:06:11 +0000 Subject: [PATCH 3/5] Reduce complexity of automatic env naming --- .github/workflows/ci.yaml | 20 ++++++++++---------- 1 file changed, 10 insertions(+), 10 deletions(-) diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index 63846a2..a1b64ee 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -16,29 +16,29 @@ jobs: - uses: pre-commit/action@v3.0.1 test-matrix: - name: Test (${{ matrix.os }}, ${{ matrix.toolkit }}-${{ matrix.extras }}-py${{ matrix.python-version }}) + name: Test (${{ matrix.os }}, ${{ matrix.base }}-py${{ matrix.python-version }}) needs: pre-commit runs-on: ${{ matrix.os }} env: OE_LICENSE: ${{ github.workspace }}/oe_license.txt - PIXI_ENV: ${{ matrix.toolkit }}-${{ matrix.extras }}-py${{ matrix.python-version }} + PIXI_ENV: ${{ matrix.base }}-py${{ matrix.python-version }} strategy: fail-fast: false matrix: os: [ubuntu-latest, macos-latest] python-version: ["311", "312"] - toolkit: [openeye, ambertools] extras: [fe-examples-cpu, fe-examples-cu12, cpu, examples-pydantic-1-cpu, examples-pydantic-1-cu12] + base: + openeye-fe-examples-cpu + ambertools-fe-examples-cpu + openeye-cpu + ambertools-fe-examples-cu12 + ambertools-examples-pydantic-1-cpu + ambertools-examples-pydantic-1-cu12 + exclude: - # No CUDA or pydantic 1 envs with OE - - toolkit: openeye - extras: fe-examples-cu12 - - toolkit: openeye - extras: examples-pydantic-1-cpu - - toolkit: openeye - extras: examples-pydantic-1-cu12 # CUDA envs don't run on macOS - os: macos-latest extras: fe-examples-cu12 From 96e1d767a452e19fc7e68009f40963ce398b9873 Mon Sep 17 00:00:00 2001 From: Finlay Clark Date: Tue, 3 Mar 2026 12:09:08 +0000 Subject: [PATCH 4/5] Fix yaml error in CI --- .github/workflows/ci.yaml | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index a1b64ee..78eba50 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -31,12 +31,12 @@ jobs: python-version: ["311", "312"] extras: [fe-examples-cpu, fe-examples-cu12, cpu, examples-pydantic-1-cpu, examples-pydantic-1-cu12] base: - openeye-fe-examples-cpu - ambertools-fe-examples-cpu - openeye-cpu - ambertools-fe-examples-cu12 - ambertools-examples-pydantic-1-cpu - ambertools-examples-pydantic-1-cu12 + - openeye-fe-examples-cpu + - ambertools-fe-examples-cpu + - openeye-cpu + - ambertools-fe-examples-cu12 + - ambertools-examples-pydantic-1-cpu + - ambertools-examples-pydantic-1-cu12 exclude: # CUDA envs don't run on macOS From f2aa001f48c6f455fd1c47fe21a6811d89e1fa36 Mon Sep 17 00:00:00 2001 From: Finlay Clark Date: Tue, 3 Mar 2026 12:11:47 +0000 Subject: [PATCH 5/5] Exclude CUDA envs from CI --- .github/workflows/ci.yaml | 11 +---------- 1 file changed, 1 insertion(+), 10 deletions(-) diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index 78eba50..be5b462 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -29,21 +29,12 @@ jobs: matrix: os: [ubuntu-latest, macos-latest] python-version: ["311", "312"] - extras: [fe-examples-cpu, fe-examples-cu12, cpu, examples-pydantic-1-cpu, examples-pydantic-1-cu12] + # Exclude the CUDA envs as we can't test them on GitHub Actions base: - openeye-fe-examples-cpu - ambertools-fe-examples-cpu - openeye-cpu - - ambertools-fe-examples-cu12 - ambertools-examples-pydantic-1-cpu - - ambertools-examples-pydantic-1-cu12 - - exclude: - # CUDA envs don't run on macOS - - os: macos-latest - extras: fe-examples-cu12 - - os: macos-latest - extras: examples-pydantic-1-cu12 steps: - uses: actions/checkout@v4