[workspace]
name = "pcdigitizer"
authors = [
    "Scientific Computing Studio <us@scient.ing>",
]
channels = ["conda-forge"]
description = "Turn raw PubChem data into clean, ML-ready chemical datasets"
platforms = ["linux-64", "osx-64", "osx-arm64"]
readme = "README.md"
version = "26.4.10"

[pypi-dependencies]
pcdigitizer = { path = ".", editable = true }
raygent = { git = "https://github.com/scienting/raygent", branch = "main" }

[environments]
dev = ["dev"]
docs = ["docs"]

[tasks]

[dependencies]
python = ">=3.13"
loguru = ">=0.7.3,<0.8"
beautifulsoup4 = ">=4.13.4,<5"
polars = ">=1.30.0,<2"

[feature.dev.dependencies]
ruff = ">=0.11.10,<0.12"
ty = ">=0.0.25,<0.1.0"
setuptools = ">=82.0.0,<83"
setuptools-scm = ">=9.2.2,<10"
wheel = ">=0.46.3,<0.47"
pytest = ">=9.0.2,<10"
pytest-cov = ">=4.1.0"
coverage = ">=7.3.1"
twine = ">=6.1.0,<7"
bump-my-version = ">=1.2.7,<2"

[feature.dev.tasks]
lint = { cmd = ["ruff", "check", "--fix", "--config", ".ruff.toml", "./"] }
format = { depends-on = ["lint"], cmd = ["ruff", "check", "--select", "I", "--fix", "&&", "ruff", "format", "--config", ".ruff.toml", "./"] }
tests = { cmd = [
    "PYTHONPATH=.",
    "pytest",
    "-c",
    ".pytest.ini",
    "--cov='pcdigitizer'",
    "--cov-report=xml",
    "--junit-xml=report.xml",
    "--failed-first",
]}
coverage = { cmd = ["coverage", "report"] }
cleanup-build = { cmd = ["rm", "-rf", "./build"] }
bump = { cmd = ["bump-my-version", "bump", "patch"] }
build = { cmd = ["python3", "-m", "build"], depends-on = ["cleanup-build"]}
publish-test = { cmd = ["twine", "upload", "--repository", "testpypi", "dist/*"] }
publish = { cmd = ["twine", "upload", "dist/*"] }

[feature.dev.pypi-dependencies]
build = ">=1.2.2.post1,<2"
setuptools-scm = ">=8.0.0"

[feature.docs.dependencies]
# Will need to migrate to https://zensical.org/ once it matures.
mkdocs = ">=1.6.1,<2"
mkdocs-material = ">=9.5.44,<10"
mkdocstrings = ">=1.0.3,<2"
mkdocstrings-python = ">=2.0.2,<3"
mkdocs-macros-plugin = ">=1.5.0,<2"
mkdocs-glightbox = ">=0.5.2,<0.6"
mkdocs-git-revision-date-localized-plugin = ">=1.2.9,<2"
mkdocs-autorefs = ">=1.4.4,<2"
mkdocs-gen-files = ">=0.6.0,<0.7"
pymdown-extensions = ">=10.21,<11"
super-collections = ">=0.6.2,<0.7"

[feature.docs.tasks]
docs = { cmd = ["rm", "-rf", "./public/", "&&", "mkdocs", "build", "-d", "public/"] }
docs-serve = { cmd = ["mkdocs", "serve"] }

[feature.docs.pypi-dependencies]
mkdocs-awesome-nav = ">=3.3.0, <4"