deepmodeling/reacnetgenerator - CodSpeed

reacnetgenerator

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[pre-commit.ci] pre-commit autoupdate updates: - [github.com/astral-sh/ruff-pre-commit: v0.15.14 → v0.16.2](https://github.com/astral-sh/ruff-pre-commit/compare/v0.15.14...v0.16.2) - [github.com/tox-dev/tox-ini-fmt: 1.7.1 → 1.8.1](https://github.com/tox-dev/tox-ini-fmt/compare/1.7.1...1.8.1) - [github.com/pre-commit/mirrors-clang-format: v22.1.5 → v22.1.8](https://github.com/pre-commit/mirrors-clang-format/compare/v22.1.5...v22.1.8) - [github.com/MarcoGorelli/cython-lint: v0.19.0 → v0.21.0](https://github.com/MarcoGorelli/cython-lint/compare/v0.19.0...v0.21.0)

pre-commit-ci-update-config

4 days ago

[pre-commit.ci] pre-commit autoupdate updates: - [github.com/astral-sh/ruff-pre-commit: v0.15.14 → v0.16.1](https://github.com/astral-sh/ruff-pre-commit/compare/v0.15.14...v0.16.1) - [github.com/tox-dev/tox-ini-fmt: 1.7.1 → 1.8.1](https://github.com/tox-dev/tox-ini-fmt/compare/1.7.1...1.8.1) - [github.com/pre-commit/mirrors-clang-format: v22.1.5 → v22.1.8](https://github.com/pre-commit/mirrors-clang-format/compare/v22.1.5...v22.1.8) - [github.com/MarcoGorelli/cython-lint: v0.19.0 → v0.21.0](https://github.com/MarcoGorelli/cython-lint/compare/v0.19.0...v0.21.0)

pre-commit-ci-update-config

11 days ago

[pre-commit.ci] pre-commit autoupdate updates: - [github.com/astral-sh/ruff-pre-commit: v0.15.14 → v0.16.0](https://github.com/astral-sh/ruff-pre-commit/compare/v0.15.14...v0.16.0) - [github.com/tox-dev/tox-ini-fmt: 1.7.1 → 1.8.1](https://github.com/tox-dev/tox-ini-fmt/compare/1.7.1...1.8.1) - [github.com/pre-commit/mirrors-clang-format: v22.1.5 → v22.1.8](https://github.com/pre-commit/mirrors-clang-format/compare/v22.1.5...v22.1.8) - [github.com/MarcoGorelli/cython-lint: v0.19.0 → v0.21.0](https://github.com/MarcoGorelli/cython-lint/compare/v0.19.0...v0.21.0)

pre-commit-ci-update-config

18 days ago

[pre-commit.ci] pre-commit autoupdate updates: - [github.com/astral-sh/ruff-pre-commit: v0.15.14 → v0.15.22](https://github.com/astral-sh/ruff-pre-commit/compare/v0.15.14...v0.15.22) - [github.com/tox-dev/tox-ini-fmt: 1.7.1 → 1.7.2](https://github.com/tox-dev/tox-ini-fmt/compare/1.7.1...1.7.2) - [github.com/pre-commit/mirrors-clang-format: v22.1.5 → v22.1.8](https://github.com/pre-commit/mirrors-clang-format/compare/v22.1.5...v22.1.8) - [github.com/MarcoGorelli/cython-lint: v0.19.0 → v0.21.0](https://github.com/MarcoGorelli/cython-lint/compare/v0.19.0...v0.21.0)

pre-commit-ci-update-config

25 days ago

build(deps): bump actions/setup-node from 6 to 7 Bumps [actions/setup-node](https://github.com/actions/setup-node) from 6 to 7. - [Release notes](https://github.com/actions/setup-node/releases) - [Commits](https://github.com/actions/setup-node/compare/v6...v7) --- updated-dependencies: - dependency-name: actions/setup-node dependency-version: '7' dependency-type: direct:production update-type: version-update:semver-major ... Signed-off-by: dependabot[bot] <support@github.com>

dependabot/github_actions/actions/setup-node-7

25 days ago

build(deps): bump actions/setup-python from 6 to 7 Bumps [actions/setup-python](https://github.com/actions/setup-python) from 6 to 7. - [Release notes](https://github.com/actions/setup-python/releases) - [Commits](https://github.com/actions/setup-python/compare/v6...v7) --- updated-dependencies: - dependency-name: actions/setup-python dependency-version: '7' dependency-type: direct:production update-type: version-update:semver-major ... Signed-off-by: dependabot[bot] <support@github.com>

dependabot/github_actions/actions/setup-python-7

25 days ago

test: compare SMILES normalization outputs exactly (#2458) ## Summary - compare `_CollectSMILESPaths._re()` results with their exact expected values - ensure non-empty but incorrect SMILES normalization output fails the regression test Fixes #2453 ## Tests - `pytest -q tests/test_reacnetgen.py::TestReacNetGen::test_re` - `pytest -q tests/test_reacnetgen.py::TestReacNetGen::test_re_mo` - `ruff check tests/test_reacnetgen.py` - `git diff --check` Coding agent: Codex Codex version: codex-cli 0.144.4 Model: gpt-5.6-sol Reasoning effort: xhigh  ## Summary by CodeRabbit * **Tests** * Strengthened validation for reaction notation generation by checking exact expected outputs for elemental symbols and SMILES-like inputs.  Co-authored-by: njzjz-bot <njzjz.bot@gmail.com>

master

27 days ago

test: compare SMILES normalization outputs exactly Ensure test_re detects non-empty but incorrect normalization output. Coding-Agent: Codex Codex-Version: codex-cli 0.144.4 Model: gpt-5.6-sol Reasoning-Effort: xhigh

fix/test-re-exact-smiles

27 days ago

Latest Branches

-12%

[pre-commit.ci] pre-commit autoupdate#2440

4 days ago

544fc55

pre-commit-ci-update-config

-3%

build(deps): bump actions/setup-node from 6 to 7#2460

25 days ago

a9d3410

dependabot/github_actions/actions/setup-node-7

-13%

build(deps): bump actions/setup-python from 6 to 7#2459

25 days ago

e9257f8

dependabot/github_actions/actions/setup-python-7

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