CrystaLyse.AI/pyproject.toml at master · ryannduma/CrystaLyse.AI · GitHub

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[project]
name = "crystalyse"
version = "1.0.0-dev"
description = "Crystalyse v1.0.0-dev - Intelligent Scientific AI Agent for Inorganic Materials Design"
readme = "README.md"
requires-python = ">=3.9"
dependencies = [
    "openai>=1.0.0",
    "openai-agents>=0.13.6,<0.14",

    "pymatgen>=2024.1.0",
    "ase>=3.22.0",
    "numpy>=1.24.0",
    "pandas>=2.0.0",
    "typing-extensions>=4.5.0",
    "pydantic>=2.0.0",
    "asyncio>=3.4.3",
    "rich>=13.0.0",
    "click>=8.1.0",
    "prompt-toolkit>=3.0.0",
    "typer>=0.12.0",

    # Pinned to v0.1.2 which includes fix for missing subpackages in PyPI distribution
    # Can use GitHub source for now until PyPI package is published
    "chemeleon-dng @ git+https://github.com/hspark1212/[email protected]",

    # Capped below 2.11 to keep CUDA 12.x drivers working — torch 2.11 bumped
    # to CUDA 13 runtime which requires an NVIDIA driver supporting CUDA 13
    # (e.g. driver 555+). See dev/pyproject.toml for the full rationale.
    "torch>=2.1.0,<2.11",
    "smact>=2.7.0",
    "mace-torch>=0.3.0",
]

[project.optional-dependencies]
dev = [
    "pytest>=7.0.0",
    "pytest-asyncio>=0.21.0",
    "pytest-cov>=4.0.0",
    "ruff>=0.1.0",
    "mypy>=1.0.0",
]

visualization = [
    "plotly>=5.18.0",
    "py3Dmol>=2.0.4",
    "kaleido>=0.2.1",
    "pymatviz>=0.8.5",
]

docs = [
    "mkdocs>=1.5.0",
    "mkdocs-material>=9.5.0",
    "mkdocstrings[python]>=0.24.0",
    "mkdocs-minify-plugin>=0.7.0",
]

all = [
    "crystalyse[visualization]",
]

[project.scripts]
crystalyse = "crystalyse.cli:main"

[build-system]
requires = ["setuptools>=61.0", "wheel"]
build-backend = "setuptools.build_meta"

[tool.setuptools.packages.find]
where = ["dev"]
include = ["crystalyse*"]

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

[tool.mypy]
python_version = "3.10"
warn_return_any = true
warn_unused_configs = true