Skip to content

chore: add pre-commit hooks, GitHub Actions CI, dev deps, editorconfig - #3

Merged
vandan-revanur merged 12 commits into
feature/rust-fixes-benchmarks-testsfrom
feat/python-tooling-pre-commit-ci
Jul 31, 2026
Merged

chore: add pre-commit hooks, GitHub Actions CI, dev deps, editorconfig#3
vandan-revanur merged 12 commits into
feature/rust-fixes-benchmarks-testsfrom
feat/python-tooling-pre-commit-ci

Conversation

@vandan-revanur

@vandan-revanur vandan-revanur commented Jul 31, 2026

Copy link
Copy Markdown
Owner

Summary

Incorporates the python-cookiecutter tooling from developer_tools into chem-engine.

What's added

File Purpose
.pre-commit-config.yaml pre-commit + pre-push hooks (ruff, detect-secrets, testmon, xdist)
.github/workflows/ci.yml CI pipeline: lint → build+test → rdkit-validation
.editorconfig Consistent editor settings
.secrets.baseline detect-secrets baseline

Changes to pyproject.toml

  • Added [dependency-groups] dev with pytest, pytest-cov, ruff, mypy, pytest-testmon, pytest-xdist
  • Added [tool.pytest.ini_options], [tool.coverage.*], [tool.ruff], [tool.mypy]

CI pipeline

push / PR
│
├── lint  (ruff check, ruff format --check, mypy)        ← fast gate
│
├── test  (maturin develop --release + pytest -n auto)   ← needs: lint
│
└── rdkit-validation  (main/master only)                  ← needs: test

Pre-commit setup (first time)

# Build the Rust extension first
maturin develop --release
# Create venv and install dev deps
python -m venv .venv && source .venv/bin/activate
pip install pytest pytest-cov pytest-testmon pytest-xdist ruff mypy
# Regenerate secrets baseline
detect-secrets scan > .secrets.baseline
# Install hooks
pre-commit install --install-hooks
pre-commit install --hook-type pre-push

@vandan-revanur
chore: add pre-commit hooks, GitHub Actions CI, dev deps, editorconfig
b3fa1b0
@vandan-revanur
fix: resolve all ruff lint errors; switch CI/pre-commit setup to uv
e4e8159
@vandan-revanur
fix: use uv run pytest in pre-commit hooks (no .venv required)
9dedeab
@vandan-revanur
fix: bump requires-python to >=3.10 (pytest-testmon needs 3.10+)
9ca8187
@vandan-revanur
Fix files not compliant with pre-commit hooks
f0e1b4d
@vandan-revanur
Add uv.lock
81c3f83
@vandan-revanur
style: ruff-format markdown code blocks (align inline comments to PEP 8)
fdd24c6
@vandan-revanur
ci: run lint via pre-commit hooks (no drift vs local); add pre-commit…
134f40e 
… dev dep
@vandan-revanur
fix: add maturin to dev dependencies so uv sync makes it available
8541197
@vandan-revanur
fix: drop coverage threshold (Rust logic unmeasurable by Python cov);…
f95313d 
… drop redundant --ignore (skipif handles it)
@vandan-revanur
docs: replace pip/venv setup with uv; add dev environment section
cb33be9
@vandan-revanur
Fix README
3eb53e8
@vandan-revanur
vandan-revanur merged commit 4ebb7e7 into feature/rust-fixes-benchmarks-tests Jul 31, 2026
3 checks passed
@vandan-revanur
vandan-revanur deleted the feat/python-tooling-pre-commit-ci branch July 31, 2026 15:33
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Reviewers

No reviews

Assignees

No one assigned

Labels

None yet

Projects

None yet

Milestone

No milestone

Development

Successfully merging this pull request may close these issues.

1 participant

@vandan-revanur