diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index 8fd9333..be5b462 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -11,76 +11,68 @@ on: jobs: pre-commit: runs-on: ubuntu-latest - 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 }}, ${{ matrix.base }}-py${{ matrix.python-version }}) + needs: pre-commit + runs-on: ${{ matrix.os }} + env: OE_LICENSE: ${{ github.workspace }}/oe_license.txt + PIXI_ENV: ${{ matrix.base }}-py${{ matrix.python-version }} - needs: pre-commit strategy: + fail-fast: false matrix: os: [ubuntu-latest, macos-latest] - pixi-environment: [default, pydantic-1-cpu, ambertools, openeye] - fail-fast: false - - runs-on: ${{ matrix.os }} + python-version: ["311", "312"] + # 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-examples-pydantic-1-cpu steps: - - name: Checkout - 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 - # we use locked installs on macos-latest - # to avoid cross-platform resolution issues with cuda - locked: false - environments: ${{ matrix.pixi-environment }} - - - name: Run tests - run: | - pixi run --environment ${{ matrix.pixi-environment }} test - - - name: Test examples (default environment only) - if: matrix.pixi-environment == 'default' - run: | - pixi run --environment ${{ matrix.pixi-environment }} test-examples - - - name: Build docs (default environment only) - if: matrix.pixi-environment == 'default' - run: | - pixi run --environment ${{ matrix.pixi-environment }} docs - - - 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 diff --git a/pixi.lock b/pixi.lock index 44ada91..52580e6 100644 --- a/pixi.lock +++ b/pixi.lock @@ -1,6 +1,6 @@ version: 6 environments: - ambertools: + ambertools-examples-pydantic-1-cpu-py311: channels: - url: https://conda.anaconda.org/conda-forge/ indexes: @@ -10,85 +10,57 @@ environments: packages: linux-64: - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-7_kmp_llvm.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/_python_abi3_support-1.0-hd8ed1ab_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/absolv-1.0.4-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/absolv-base-1.0.4-pyhd8ed1ab_0.conda - - conda: 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https://conda.anaconda.org/conda-forge/osx-arm64/zstandard-0.25.0-py312h37e1c23_1.conda sha256: af843b0fe62d128a70f91dc954b2cb692f349a237b461788bd25dd928d0d1ef8 md5: 9300889791d4decceea3728ad3b423ec diff --git a/pyproject.toml b/pyproject.toml index 5f55360..9dc5f92 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -9,7 +9,7 @@ authors = [ {name = "Simon Boothroyd"} ] license = { text = "MIT" } dynamic = ["version"] readme = "README.md" -requires-python = ">=3.10" +requires-python = ">=3.11" classifiers = ["Programming Language :: Python :: 3"] [tool.setuptools.packages.find] @@ -54,7 +54,7 @@ platforms = ["linux-64", "osx-arm64"] smee = { path = ".", editable = true } [tool.pixi.dependencies] -python = ">=3.10" +python = ">=3.11" pytorch = "*" pip = "*" openff-units = "*" @@ -125,6 +125,12 @@ griffe-pydantic = "*" black = "*" mike = "*" +[tool.pixi.feature.py311.dependencies] +python = "3.11.*" + +[tool.pixi.feature.py312.dependencies] +python = "3.12.*" + [tool.pixi.feature.pydantic-2.dependencies] pydantic = ">=2.0" @@ -132,15 +138,23 @@ pydantic = ">=2.0" pydantic = "<2.0" [tool.pixi.environments] -default = { features = ["mm", "fe", "examples", "dev", "docs", "pydantic-2", "openeye"] } -ambertools = { features = ["mm", "fe", "examples", "dev", "docs", "pydantic-2", "ambertools"] } +# Default env is the same as openeye-fe-examples-cpu-py312 +default = { features = ["py312", "mm", "fe", "examples", "dev", "docs", "pydantic-2", "openeye"], solve-group = "cpu-py312-pydantic2" } +openeye-fe-examples-cpu-py311 = { features = ["py311", "mm", "fe", "examples", "dev", "docs", "pydantic-2", "openeye"], solve-group = "cpu-py311-pydantic2" } +openeye-fe-examples-cpu-py312 = { features = ["py312", "mm", "fe", "examples", "dev", "docs", "pydantic-2", "openeye"], solve-group = "cpu-py312-pydantic2" } +ambertools-fe-examples-cpu-py311 = { features = ["py311", "mm", "fe", "examples", "dev", "docs", "pydantic-2", "ambertools"], solve-group = "cpu-py311-pydantic2" } +ambertools-fe-examples-cpu-py312 = { features = ["py312", "mm", "fe", "examples", "dev", "docs", "pydantic-2", "ambertools"], solve-group = "cpu-py312-pydantic2" } # we get rid of examples here until smirnoff-plugins can be installed without ambertools # we also get rid of fe as absolv also installs ambertools -openeye = { features = ["mm", "dev", "docs", "pydantic-2", "openeye"] } -cu12 = { features = ["cu12", "mm", "fe", "examples", "dev", "docs", "pydantic-2", "ambertools"] } +openeye-cpu-py311 = { features = ["py311", "mm", "dev", "docs", "pydantic-2", "openeye"], solve-group = "cpu-py311-pydantic2" } +openeye-cpu-py312 = { features = ["py312", "mm", "dev", "docs", "pydantic-2", "openeye"], solve-group = "cpu-py312-pydantic2" } +ambertools-fe-examples-cu12-py311 = { features = ["py311", "cu12", "mm", "fe", "examples", "dev", "docs", "pydantic-2", "ambertools"], solve-group = "cu12-py311-pydantic2" } +ambertools-fe-examples-cu12-py312 = { features = ["py312", "cu12", "mm", "fe", "examples", "dev", "docs", "pydantic-2", "ambertools"], solve-group = "cu12-py312-pydantic2" } # The fe feature is excluded when pydantic < 2 as femto (used by absolv) needs pydantic >= 2 -pydantic-1-cpu = { features = ["mm", "examples", "dev", "docs", "pydantic-1", "ambertools"] } -pydantic-1-cu12 = { features = ["cu12", "mm", "examples", "dev", "docs", "pydantic-1", "ambertools"] } +ambertools-examples-pydantic-1-cpu-py311 = { features = ["py311", "mm", "examples", "dev", "docs", "pydantic-1", "ambertools"], solve-group = "cpu-py311-pydantic1" } +ambertools-examples-pydantic-1-cpu-py312 = { features = ["py312", "mm", "examples", "dev", "docs", "pydantic-1", "ambertools"], solve-group = "cpu-py312-pydantic1" } +ambertools-examples-pydantic-1-cu12-py311 = { features = ["py311", "cu12", "mm", "examples", "dev", "docs", "pydantic-1", "ambertools"], solve-group = "cu12-py311-pydantic1" } +ambertools-examples-pydantic-1-cu12-py312 = { features = ["py312", "cu12", "mm", "examples", "dev", "docs", "pydantic-1", "ambertools"], solve-group = "cu12-py312-pydantic1" } [tool.pixi.tasks] lint = "ruff check smee examples"