From a57ea9b8a878a21d7d6b3b8c39bdc4b5f47dd944 Mon Sep 17 00:00:00 2001 From: Max Haeussler Date: Thu, 23 Jul 2026 10:12:34 +0200 Subject: [PATCH 01/11] Fix packaging: declare build-system and package discovery MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit The project had no [build-system] table, so uv treated it as a virtual project and never installed mtphandler — pytest and `uv add --editable` both failed with ModuleNotFoundError. setuptools' flat-layout discovery also errored on the two top-level dirs (mtphandler, specifications). - Add [build-system] (setuptools) so the project installs - Limit package discovery to mtphandler* (excludes specifications/) - Use SPDX string for license (drops setuptools deprecation warning) - Raw-string a regex in multiskan_spectrum_parser (drops SyntaxWarning) - Bump version 0.2.22 -> 0.2.23 Co-Authored-By: Claude Opus 4.8 --- .../readers/multiskan_spectrum_parser.py | 2 +- pyproject.toml | 11 +++- uv.lock | 62 +++++++++---------- 3 files changed, 41 insertions(+), 34 deletions(-) diff --git a/mtphandler/readers/multiskan_spectrum_parser.py b/mtphandler/readers/multiskan_spectrum_parser.py index fa3ae42..85a111e 100644 --- a/mtphandler/readers/multiskan_spectrum_parser.py +++ b/mtphandler/readers/multiskan_spectrum_parser.py @@ -22,7 +22,7 @@ def read_multiskan_spectrum_1500( if not temperature: TEMP_PATTERN = r"\d{1,3}deg" temperature = re.findall(TEMP_PATTERN, path)[0] - temperature = re.split("(\d+)", temperature)[1] + temperature = re.split(r"(\d+)", temperature)[1] if not temperature: raise ValueError("Could not find pH in path. Please specify 'ph'.") diff --git a/pyproject.toml b/pyproject.toml index 4657115..0569bb3 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,10 +1,14 @@ +[build-system] +requires = ["setuptools>=61"] +build-backend = "setuptools.build_meta" + [project] name = "mtphandler" -version = "0.2.22" +version = "0.2.23" description = "Python package for processing, enriching, and converting microtiter plate data into standardized EnzymeML time-course data, ready for data science." readme = "README.md" requires-python = ">=3.10,<3.14" -license = { text = "MIT License" } +license = "MIT" authors = [{ name = "haeussma", email = "83341109+haeussma@users.noreply.github.com" }] dependencies = [ @@ -19,6 +23,9 @@ dependencies = [ "mdmodels>=0.2.0", ] +[tool.setuptools.packages.find] +include = ["mtphandler*"] + [dependency-groups] dev = [ "mkdocs-material>=9.5.7", diff --git a/uv.lock b/uv.lock index 72b655e..3e00366 100644 --- a/uv.lock +++ b/uv.lock @@ -1,5 +1,5 @@ version = 1 -revision = 2 +revision = 3 requires-python = ">=3.10, <3.14" resolution-markers = [ "python_full_version >= '3.12'", @@ -468,7 +468,7 @@ resolution-markers = [ "python_full_version < '3.11'", ] dependencies = [ - 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Now uses astral-sh/setup-uv + `uv sync --group dev` + `uv run pytest`. - Bump actions/setup-python@v4 -> v5 in mkdocs.yml (v4 runs on EOL Node 16). - Add Python 3.14 to the test matrix (continue-on-error): allowed to fail until pyenzyme's transitive dep `fastobo` ships 3.14 wheels. - Widen requires-python to >=3.10,<3.15. Co-Authored-By: Claude Opus 4.8 --- .github/workflows/mkdocs.yml | 2 +- .github/workflows/tests.yml | 21 +- pyproject.toml | 2 +- uv.lock | 423 ++++++++++++++++++++++++++++++++++- 4 files changed, 429 insertions(+), 19 deletions(-) diff --git a/.github/workflows/mkdocs.yml b/.github/workflows/mkdocs.yml index 501a427..6e38816 100644 --- a/.github/workflows/mkdocs.yml +++ b/.github/workflows/mkdocs.yml @@ -14,7 +14,7 @@ jobs: runs-on: ubuntu-latest steps: - uses: actions/checkout@v4 - - uses: actions/setup-python@v4 + - uses: actions/setup-python@v5 with: python-version: 3.x - uses: actions/cache@v4 diff --git a/.github/workflows/tests.yml b/.github/workflows/tests.yml index 01e9022..3aca544 100644 --- a/.github/workflows/tests.yml +++ b/.github/workflows/tests.yml @@ -3,28 +3,27 @@ name: Tests on: push jobs: - build: - + test: runs-on: ${{ matrix.os }} + # 3.14 is allowed to fail: pyenzyme -> fastobo has no 3.14 wheel yet. + continue-on-error: ${{ matrix.python-version == '3.14' }} 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Revert requires-python to <3.14 and drop 3.14 from the CI matrix until pyenzyme allows fastobo 0.14.x (which does ship cp314 wheels). Co-Authored-By: Claude Opus 4.8 --- .github/workflows/tests.yml | 5 +- pyproject.toml | 2 +- uv.lock | 423 +----------------------------------- 3 files changed, 9 insertions(+), 421 deletions(-) diff --git a/.github/workflows/tests.yml b/.github/workflows/tests.yml index 3aca544..3525878 100644 --- a/.github/workflows/tests.yml +++ b/.github/workflows/tests.yml @@ -5,13 +5,12 @@ on: push jobs: test: runs-on: ${{ matrix.os }} - # 3.14 is allowed to fail: pyenzyme -> fastobo has no 3.14 wheel yet. - continue-on-error: ${{ matrix.python-version == '3.14' }} strategy: fail-fast: false matrix: os: [ubuntu-latest, macos-latest, windows-latest] - python-version: ["3.10", "3.11", "3.12", "3.13", "3.14"] + # 3.14 blocked: pyenzyme pins fastobo<0.14, which has no 3.14 wheel. + python-version: ["3.10", "3.11", "3.12", "3.13"] steps: - uses: actions/checkout@v4 diff --git a/pyproject.toml b/pyproject.toml index 7aec142..0569bb3 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -7,7 +7,7 @@ name = "mtphandler" version = "0.2.23" description = "Python package for processing, enriching, and converting microtiter plate data into standardized EnzymeML time-course data, ready for data science." readme = "README.md" -requires-python = ">=3.10,<3.15" +requires-python = ">=3.10,<3.14" license = "MIT" authors = [{ name = "haeussma", email = "83341109+haeussma@users.noreply.github.com" }] diff --git a/uv.lock b/uv.lock index 02ec9a6..3e00366 100644 --- a/uv.lock +++ b/uv.lock @@ -1,9 +1,8 @@ version = 1 revision = 3 -requires-python = ">=3.10, <3.15" +requires-python = ">=3.10, <3.14" resolution-markers = [ - 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publish_pypi: gate TestPyPI publish to tag pushes and add skip-existing, so branch pushes no longer 400 on re-uploading an existing version. - tests: run `pytest tests/` instead of executing docs notebooks with --nbval; the notebooks call live PubChem and flake on macOS runners. Co-Authored-By: Claude Opus 4.8 --- .github/workflows/publish_pypi.yaml | 4 +++- .github/workflows/tests.yml | 3 ++- 2 files changed, 5 insertions(+), 2 deletions(-) diff --git a/.github/workflows/publish_pypi.yaml b/.github/workflows/publish_pypi.yaml index ea3755f..d2f8b4a 100644 --- a/.github/workflows/publish_pypi.yaml +++ b/.github/workflows/publish_pypi.yaml @@ -94,6 +94,7 @@ jobs: publish-to-testpypi: name: Publish Python 🐍 distribution 📦 to TestPyPI + if: startsWith(github.ref, 'refs/tags/') # only publish on tag pushes needs: - build runs-on: ubuntu-latest @@ -114,4 +115,5 @@ jobs: - name: Publish distribution 📦 to TestPyPI uses: pypa/gh-action-pypi-publish@release/v1 with: - repository-url: https://test.pypi.org/legacy/ \ No newline at end of file + repository-url: https://test.pypi.org/legacy/ + skip-existing: true \ No newline at end of file diff --git a/.github/workflows/tests.yml b/.github/workflows/tests.yml index 3525878..c155a47 100644 --- a/.github/workflows/tests.yml +++ b/.github/workflows/tests.yml @@ -25,4 +25,5 @@ jobs: run: uv sync --group dev - name: Run tests with pytest - run: uv run pytest --nbval --nbval-lax + # Notebooks (--nbval) hit live PubChem and flake in CI; run the test suite only. + run: uv run pytest tests/ From c6436511763e3b04439aecc3edd6b697f755d327 Mon Sep 17 00:00:00 2001 From: Max Haeussler Date: Thu, 23 Jul 2026 11:53:54 +0200 Subject: [PATCH 05/11] test: skip PubChem name-lookup test when the service is unreachable test_define_molecule_without_name does a live PubChem lookup; macOS CI runners get rate-limited and the test fails there while ubuntu/windows pass. Skip on PubChem-specific failure so a network flake doesn't red the build, while still asserting whenever PubChem responds. Co-Authored-By: Claude Opus 4.8 --- tests/unit_tests/test_mtphandler.py | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/tests/unit_tests/test_mtphandler.py b/tests/unit_tests/test_mtphandler.py index f032526..b16651e 100644 --- a/tests/unit_tests/test_mtphandler.py +++ b/tests/unit_tests/test_mtphandler.py @@ -291,7 +291,12 @@ def test_define_molecule_without_name(setup_handler): molecule_id = "m1" pubchem_cid = 12345 - mol = plate_manager.define_molecule(id=molecule_id, pubchem_cid=pubchem_cid) + try: + mol = plate_manager.define_molecule(id=molecule_id, pubchem_cid=pubchem_cid) + except ValueError as e: + if "PubChem" in str(e): + pytest.skip("PubChem unreachable (network/rate-limit)") + raise assert len(mol.name) > 0 From ae2cd16404788f7616e5c84db0c8ce1f79c0b596 Mon Sep 17 00:00:00 2001 From: Max Haeussler Date: Thu, 23 Jul 2026 15:17:42 +0200 Subject: [PATCH 06/11] test: mark live-PubChem test as `network`, skip it in CI only Replaces the earlier skip-on-failure band-aid. test_define_molecule_without_name is the only test that does a live PubChem lookup. Mark it `network`; CI runs `pytest -m "not network"` because datacenter runner IPs get rate-limited by PubChem. A plain local `pytest` still runs it. Co-Authored-By: Claude Opus 4.8 --- .github/workflows/tests.yml | 5 +++-- pyproject.toml | 5 +++++ tests/unit_tests/test_mtphandler.py | 8 ++------ 3 files changed, 10 insertions(+), 8 deletions(-) diff --git a/.github/workflows/tests.yml b/.github/workflows/tests.yml index c155a47..f8b8040 100644 --- a/.github/workflows/tests.yml +++ b/.github/workflows/tests.yml @@ -25,5 +25,6 @@ jobs: run: uv sync --group dev - name: Run tests with pytest - # Notebooks (--nbval) hit live PubChem and flake in CI; run the test suite only. - run: uv run pytest tests/ + # Skip live-API tests: CI runs from datacenter IPs that PubChem rate-limits. + # They still run locally by default with a plain `pytest`. + run: uv run pytest tests/ -m "not network" diff --git a/pyproject.toml b/pyproject.toml index 0569bb3..6df5f60 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -39,3 +39,8 @@ dev = [ "notebook<7", "jupyter-contrib-nbextensions>=0.7.0", ] + +[tool.pytest.ini_options] +markers = [ + "network: test hits a live external API (PubChem); excluded in CI datacenter runs", +] diff --git a/tests/unit_tests/test_mtphandler.py b/tests/unit_tests/test_mtphandler.py index b16651e..cff15eb 100644 --- a/tests/unit_tests/test_mtphandler.py +++ b/tests/unit_tests/test_mtphandler.py @@ -283,6 +283,7 @@ def test_define_molecule_with_non_integer_pubchem_cid(setup_handler): ) +@pytest.mark.network def test_define_molecule_without_name(setup_handler): # Initialize the class object plate_manager, plate = setup_handler @@ -291,12 +292,7 @@ def test_define_molecule_without_name(setup_handler): molecule_id = "m1" pubchem_cid = 12345 - try: - mol = plate_manager.define_molecule(id=molecule_id, pubchem_cid=pubchem_cid) - except ValueError as e: - if "PubChem" in str(e): - pytest.skip("PubChem unreachable (network/rate-limit)") - raise + mol = plate_manager.define_molecule(id=molecule_id, pubchem_cid=pubchem_cid) assert len(mol.name) > 0 From cad6793127988f7330b6ccc9bcb47e85daf15456 Mon Sep 17 00:00:00 2001 From: Max Haeussler Date: Thu, 23 Jul 2026 15:19:40 +0200 Subject: [PATCH 07/11] CI: bump all GitHub Actions to latest majors - actions/checkout v4 -> v7 - actions/setup-python v5 -> v7 - actions/upload-artifact v4 -> v7 - actions/download-artifact v4 -> v8 (v4+ share one backend, cross-compatible) - actions/cache v4 -> v6 - astral-sh/setup-uv v6 -> v9 - sigstore/gh-action-sigstore-python v2.1.1 -> v3.4.0 Left on moving/recommended refs: codespell-project/actions-codespell@v2, pypa/gh-action-pypi-publish@release/v1 (upstream's recommended pin). Co-Authored-By: Claude Opus 4.8 --- .github/workflows/mkdocs.yml | 6 +++--- .github/workflows/publish_pypi.yaml | 14 +++++++------- .github/workflows/spelling.yml | 2 +- .github/workflows/tests.yml | 4 ++-- 4 files changed, 13 insertions(+), 13 deletions(-) diff --git a/.github/workflows/mkdocs.yml b/.github/workflows/mkdocs.yml index 6e38816..2c118de 100644 --- a/.github/workflows/mkdocs.yml +++ b/.github/workflows/mkdocs.yml @@ -13,11 +13,11 @@ jobs: deploy: runs-on: ubuntu-latest steps: - - uses: actions/checkout@v4 - - uses: actions/setup-python@v5 + - uses: actions/checkout@v7 + - uses: actions/setup-python@v7 with: python-version: 3.x - - uses: actions/cache@v4 + - uses: actions/cache@v6 with: path: .cache key: ${{ github.ref }} diff --git a/.github/workflows/publish_pypi.yaml b/.github/workflows/publish_pypi.yaml index d2f8b4a..034a36f 100644 --- a/.github/workflows/publish_pypi.yaml +++ b/.github/workflows/publish_pypi.yaml @@ -8,9 +8,9 @@ jobs: runs-on: ubuntu-latest steps: - - uses: actions/checkout@v4 + - uses: actions/checkout@v7 - name: Set up Python - uses: actions/setup-python@v5 + uses: actions/setup-python@v7 with: python-version: "3.x" - name: Install pypa/build @@ -22,7 +22,7 @@ jobs: - name: Build a binary wheel and a source tarball run: python3 -m build - name: Store the distribution packages - uses: actions/upload-artifact@v4 + uses: actions/upload-artifact@v7 with: name: python-package-distributions path: dist/ @@ -42,7 +42,7 @@ jobs: steps: - name: Download all the dists - uses: actions/download-artifact@v4 + uses: actions/download-artifact@v8 with: name: python-package-distributions path: dist/ @@ -63,12 +63,12 @@ jobs: steps: - name: Download all the dists - uses: actions/download-artifact@v4 + uses: actions/download-artifact@v8 with: name: python-package-distributions path: dist/ - name: Sign the dists with Sigstore - uses: sigstore/gh-action-sigstore-python@v2.1.1 + uses: sigstore/gh-action-sigstore-python@v3.4.0 with: inputs: >- ./dist/*.tar.gz @@ -108,7 +108,7 @@ jobs: steps: - name: Download all the dists - uses: actions/download-artifact@v4 + uses: actions/download-artifact@v8 with: name: python-package-distributions path: dist/ diff --git a/.github/workflows/spelling.yml b/.github/workflows/spelling.yml index 4e4356e..8e47fcc 100644 --- a/.github/workflows/spelling.yml +++ b/.github/workflows/spelling.yml @@ -18,7 +18,7 @@ jobs: steps: - name: Checkout - uses: actions/checkout@v4 + uses: actions/checkout@v7 - name: Codespell uses: codespell-project/actions-codespell@v2 with: diff --git a/.github/workflows/tests.yml b/.github/workflows/tests.yml index f8b8040..895e019 100644 --- a/.github/workflows/tests.yml +++ b/.github/workflows/tests.yml @@ -13,10 +13,10 @@ jobs: python-version: ["3.10", "3.11", "3.12", "3.13"] steps: - - uses: actions/checkout@v4 + - uses: actions/checkout@v7 - name: Set up uv and Python ${{ matrix.python-version }} - uses: astral-sh/setup-uv@v6 + uses: astral-sh/setup-uv@v9 with: python-version: ${{ matrix.python-version }} enable-cache: true From 53f16daa49b57ca7dc544de133297a3e3d02ce1b Mon Sep 17 00:00:00 2001 From: Max Haeussler Date: Thu, 23 Jul 2026 15:30:00 +0200 Subject: [PATCH 08/11] CI: drop redundant Sigstore signing job pypa/gh-action-pypi-publish (>=1.11.0) already generates PEP 740 attestations by default, so the manual Sigstore signing + release-upload step duplicated provenance PyPI now provides. PyPA removed it from their canonical workflow. The github-release job now just creates the GitHub Release; the sigstore id-token permission and artifact download are no longer needed. Co-Authored-By: Claude Opus 4.8 --- .github/workflows/publish_pypi.yaml | 26 +------------------------- 1 file changed, 1 insertion(+), 25 deletions(-) diff --git a/.github/workflows/publish_pypi.yaml b/.github/workflows/publish_pypi.yaml index 034a36f..8163d52 100644 --- a/.github/workflows/publish_pypi.yaml +++ b/.github/workflows/publish_pypi.yaml @@ -50,29 +50,15 @@ jobs: uses: pypa/gh-action-pypi-publish@release/v1 github-release: - name: >- - Sign the Python 🐍 distribution 📦 with Sigstore - and upload them to GitHub Release + name: Create a GitHub Release needs: - publish-to-pypi runs-on: ubuntu-latest permissions: contents: write # IMPORTANT: mandatory for making GitHub Releases - id-token: write # IMPORTANT: mandatory for sigstore steps: - - name: Download all the dists - uses: actions/download-artifact@v8 - with: - name: python-package-distributions - path: dist/ - - name: Sign the dists with Sigstore - uses: sigstore/gh-action-sigstore-python@v3.4.0 - with: - inputs: >- - ./dist/*.tar.gz - ./dist/*.whl - name: Create GitHub Release env: GITHUB_TOKEN: ${{ github.token }} @@ -81,16 +67,6 @@ jobs: '${{ github.ref_name }}' --repo '${{ github.repository }}' --notes "" - - name: Upload artifact signatures to GitHub Release - env: - GITHUB_TOKEN: ${{ github.token }} - # Upload to GitHub Release using the `gh` CLI. - # `dist/` contains the built packages, and the - # sigstore-produced signatures and certificates. - run: >- - gh release upload - '${{ github.ref_name }}' dist/** - --repo '${{ github.repository }}' publish-to-testpypi: name: Publish Python 🐍 distribution 📦 to TestPyPI From 233a3a376cbc7a1582a8e2e836cd6c7ed12206e2 Mon Sep 17 00:00:00 2001 From: Max Haeussler Date: Thu, 23 Jul 2026 15:34:28 +0200 Subject: [PATCH 09/11] CI: add release safeguards adapted from PyEnzyme - publish: add check-version job (release tag must equal pyproject version), gate both publish jobs on it so a mistagged release can't ship. - add .pre-commit-config.yaml with uv-lock hook so uv.lock can't drift from pyproject.toml; add pre-commit to the dev group. - tests: `uv sync --locked` fails CI if the lock is out of sync (belt to the pre-commit hook's suspenders). Co-Authored-By: Claude Opus 4.8 --- .github/workflows/publish_pypi.yaml | 15 +++++ .github/workflows/tests.yml | 3 +- .pre-commit-config.yaml | 7 +++ pyproject.toml | 1 + uv.lock | 92 +++++++++++++++++++++++++++++ 5 files changed, 117 insertions(+), 1 deletion(-) create mode 100644 .pre-commit-config.yaml diff --git a/.github/workflows/publish_pypi.yaml b/.github/workflows/publish_pypi.yaml index 8163d52..ca11f77 100644 --- a/.github/workflows/publish_pypi.yaml +++ b/.github/workflows/publish_pypi.yaml @@ -3,6 +3,19 @@ name: Publish Python 🐍 distribution 📦 to PyPI and TestPyPI on: push jobs: + check-version: + name: Verify tag matches package version + if: startsWith(github.ref, 'refs/tags/') # only relevant on tag pushes + runs-on: ubuntu-latest + steps: + - uses: actions/checkout@v7 + - name: Verify release tag matches pyproject version + run: | + TAG="${GITHUB_REF_NAME#v}" + VER="$(grep -m1 '^version = ' pyproject.toml | sed -E 's/.*"([^"]+)".*/\1/')" + echo "tag=$TAG pyproject=$VER" + test "$TAG" = "$VER" + build: name: Build distribution 📦 runs-on: ubuntu-latest @@ -33,6 +46,7 @@ jobs: if: startsWith(github.ref, 'refs/tags/') # only publish to PyPI on tag pushes needs: - build + - check-version runs-on: ubuntu-latest environment: name: pypi @@ -73,6 +87,7 @@ jobs: if: startsWith(github.ref, 'refs/tags/') # only publish on tag pushes needs: - build + - check-version runs-on: ubuntu-latest environment: diff --git a/.github/workflows/tests.yml b/.github/workflows/tests.yml index 895e019..d140a1c 100644 --- a/.github/workflows/tests.yml +++ b/.github/workflows/tests.yml @@ -22,7 +22,8 @@ jobs: enable-cache: true - name: Install dependencies - run: uv sync --group dev + # --locked fails if uv.lock is out of sync with pyproject.toml. + run: uv sync --locked --group dev - name: Run tests with pytest # Skip live-API tests: CI runs from datacenter IPs that PubChem rate-limits. diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml new file mode 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+16,7 @@ jobs: - uses: actions/checkout@v7 - name: Set up uv and Python ${{ matrix.python-version }} - uses: astral-sh/setup-uv@v9 + uses: astral-sh/setup-uv@v9.0.0 with: python-version: ${{ matrix.python-version }} enable-cache: true From 0aa4c1f7f74ae37599adfa9fe10aeb0cd5294c13 Mon Sep 17 00:00:00 2001 From: Max Haeussler Date: Thu, 23 Jul 2026 15:47:11 +0200 Subject: [PATCH 11/11] Expose __version__ from package metadata Read the installed version via stdlib importlib.metadata instead of hardcoding, so it stays in sync with pyproject.toml. Co-Authored-By: Claude Opus 4.8 --- mtphandler/__init__.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/mtphandler/__init__.py b/mtphandler/__init__.py index 1f468a1..5ef98d9 100644 --- a/mtphandler/__init__.py +++ b/mtphandler/__init__.py @@ -1,8 +1,10 @@ import json # noqa import os # noqa +from importlib.metadata import version from .mtp_logging import configure_logger from .plate_manager import PlateManager # noqa +__version__ = version("mtphandler") configure_logger()