pyproject.toml

[project]
name = "cathode-screening"
version = "1.4.0"
description = "AI-powered screening of lithium-ion battery cathode materials"
license = { text = "MIT" }
requires-python = ">=3.10,<3.13"
dependencies = [
    "torch>=2.0,<3",
    "numpy>=1.24,<2",
    "pandas>=2.0,<3",
    "scikit-learn>=1.3,<2",
    "pymatgen>=2024.1.1,<2026",
    "chgnet>=0.3.0,<1",
    "mp-api>=0.37,<1",
    "tqdm>=4.65",
    "python-dotenv>=1.0",
    "pyarrow>=14.0,<18",
    "pyyaml>=6.0",
]

[project.optional-dependencies]
train = [
    "tensorboard>=2.14",
    "wandb>=0.16,<1",
]
mace = [
    "mace-torch>=0.3.0",
]
api = [
    "fastapi>=0.104,<1",
    "uvicorn[standard]>=0.24,<1",
    "opentelemetry-api>=1.20",
    "opentelemetry-sdk>=1.20",
    "opentelemetry-exporter-otlp-proto-http>=1.20",
    "opentelemetry-instrumentation-fastapi>=0.40b0",
    "opentelemetry-instrumentation-logging>=0.40b0",
]
queue = [
    "celery[redis]>=5.3,<6",
    "redis>=5.0,<6",
]
postgres = [
    "psycopg2-binary>=2.9,<3",
]
registry = [
    "mlflow>=2.10,<3",
]
loadtest = [
    "locust>=2.20,<3",
]
sso = [
    "pyjwt>=2.8,<3",
]
gcp = [
    "google-cloud-storage>=2.0,<3",
]
dvc = [
    "dvc>=3.0,<4",
    "dvc-gs>=3.0,<4",
    "dvc-s3>=3.0,<4",
]
dev = [
    "pytest>=7.4",
    "pytest-cov>=4.1",
    "ruff>=0.1",
    "httpx>=0.25",
]

[build-system]
requires = ["setuptools>=68"]
build-backend = "setuptools.build_meta"

[tool.setuptools.packages.find]
where = ["src"]

[tool.ruff]
line-length = 100
target-version = "py310"

[tool.ruff.lint]
select = ["E", "F", "W", "I", "UP", "B", "SIM"]
ignore = ["E501"]

[tool.pytest.ini_options]
testpaths = ["src/cathode_screening/tests", "tests"]
python_files = "test_*.py"
markers = [
    "integration: End-to-end integration tests (require model artifacts)",
]