pyproject.toml

[build-system]
requires = ["hatchling>=1.25"]
build-backend = "hatchling.build"

[project]
name = "asd-agent-tutorial"
version = "0.1.0"
description = "Educational AI-agent loop for area-selective deposition in a virtual laboratory."
readme = "README.md"
requires-python = ">=3.12,<3.15"
license = { text = "MIT" }
authors = [{ name = "ASD Agent Tutorial Contributors" }]
keywords = ["atomic-layer-deposition", "area-selective-deposition", "agents", "optimization", "tutorial"]
classifiers = [
  "Development Status :: 3 - Alpha",
  "Intended Audience :: Education",
  "Intended Audience :: Science/Research",
  "Programming Language :: Python :: 3.12",
  "Programming Language :: Python :: 3.13",
  "Programming Language :: Python :: 3.14",
  "Topic :: Scientific/Engineering",
]
dependencies = [
  "numpy>=2.0",
  "pandas>=2.2",
  "pydantic>=2.7",
  "pyyaml>=6.0",
  "matplotlib>=3.9",
]

[project.optional-dependencies]
bo = [
  "scipy>=1.18,<2",
  "scikit-learn>=1.9,<2",
]
bo-gp = [
  "torch>=2.13,<3",
  "gpytorch>=1.15,<2",
  "botorch>=0.18,<1",
]
bo-ax = ["ax-platform>=1.3,<2"]
bo-analysis = ["statsmodels>=0.14.6,<0.15", "seaborn>=0.13.2,<0.14", "tqdm>=4.67,<5"]
llm = ["openai>=1.0"]
notebooks = ["jupyterlab>=4.0", "nbformat>=5.10"]
dev = ["pytest>=8.0", "ruff>=0.6", "mypy>=1.10", "types-PyYAML>=6.0"]

[project.scripts]
asd-agent = "asd_agent.cli:main"
asd-demo = "asd_agent.demo:main"
asd-benchmark = "asd_agent.benchmark:main"

[tool.hatch.build.targets.wheel]
packages = ["src/asd_agent"]

[tool.pytest.ini_options]
testpaths = ["tests"]
pythonpath = ["src"]

[tool.ruff]
line-length = 100
target-version = "py312"
src = ["src", "tests", "scripts"]

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

[tool.mypy]
python_version = "3.12"
strict = true
mypy_path = "src"
packages = ["asd_agent"]
warn_unused_ignores = false

[[tool.mypy.overrides]]
module = ["openai"]
ignore_missing_imports = true

[[tool.mypy.overrides]]
module = ["gpytorch", "gpytorch.*"]
ignore_missing_imports = true