matgraph-cli/pyproject.toml at main · Himan-D/matgraph-cli · GitHub

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[project]
name = "matgraph-cli"
version = "2.15.0"
description = "Complete computational materials science toolkit: ML predictions, DFT bridge, stability, band structure, elastic, dielectric, magnetic, and genetic algorithm discovery"
readme = {file = "README.md", content-type = "text/markdown"}
requires-python = ">=3.9"
license = {text = "MIT"}
keywords = ["materials-science", "materials-informatics", "machine-learning", "deep-learning", "m3gnet", "megnet", "chgnet", "omat24", "pymatgen", "dft", "battery", "catalysis", "photovoltaics", "thermoelectrics", "graphql", "cli", "agent-tool"]
classifiers = [
    "Development Status :: 5 - Production/Stable",
    "Intended Audience :: Science/Research",
    "Topic :: Scientific/Engineering :: Physics",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Topic :: Scientific/Engineering :: Artificial Intelligence",
    "License :: OSI Approved :: MIT License",
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3.9",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
    "Framework :: FastAPI",
    "Environment :: Console",
    "Natural Language :: English",
]
authors = [
    {name = "Himan", email = "himan@trinetralabs.ai"}
]
maintainers = [
    {name = "Himan", email = "himan@trinetralabs.ai"}
]
dependencies = [
    "typer>=0.9.0",
    "rich>=13.0.0",
    "strawberry-graphql>=0.210.0",
    "fastapi>=0.103.0",
    "uvicorn>=0.23.0",
    "pymatgen>=2023.10.11",
    "mp-api>=0.37.0",
    "scikit-learn>=1.3.0",
    "torch>=2.0.0",
    "ase>=3.26.0",
    "huggingface-hub>=1.8.0",
    "gradio>=4.44.1",
    "matgl>=1.2.1",
    "pydantic>=2.0.0",
    "pydantic-settings>=2.0.0",
    "numpy>=1.24.0",
    "wandb>=0.15.0",
]

[project.optional-dependencies]
parquet = ["pandas>=2.0.0", "pyarrow>=12.0.0"]
polars = ["polars>=0.19.0"]
ml = ["matgl>=1.2.1", "torch>=2.0.0", "ase>=3.26.0"]
dft = ["pymatgen>=2023.10.11", "ase>=3.26.0"]
api = ["fastapi>=0.103.0", "strawberry-graphql>=0.210.0", "uvicorn>=0.23.0"]
ui = ["gradio>=4.44.1"]
tracking = ["wandb>=0.15.0"]
diffusion = ["torch>=2.0.0"]
omat24 = ["fairchem-core>=1.0.0", "torch>=2.0.0"]
quantum = ["pennylane>=0.35.0"]
all = ["matgraph-cli[parquet,polars,ml,dft,api,ui,tracking,diffusion,omat24,quantum]"]
dev = ["pytest>=7.0.0", "pytest-cov>=4.0.0", "ruff>=0.2.0", "mypy>=1.8.0", "httpx>=0.24.0"]

[project.scripts]
matgraph = "matgraph.cli:app"

[project.urls]
Homepage = "https://github.com/Himan-D/matgraph-cli"
Documentation = "https://github.com/Himan-D/matgraph-cli/blob/main/README.md"
Repository = "https://github.com/Himan-D/matgraph-cli.git"
"Bug Tracker" = "https://github.com/Himan-D/matgraph-cli/issues"
"Try in Colab" = "https://colab.research.google.com/github/Himan-D/matgraph-cli/blob/main/notebooks/MatGraph_Tutorial.ipynb"

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

[tool.hatch.build.targets.wheel]
packages = ["matgraph"]

[dependency-groups]
dev = ["pytest>=7.0.0", "pytest-cov>=4.0.0", "ruff>=0.2.0", "mypy>=1.8.0", "httpx>=0.24.0"]

[tool.ruff]
line-length = 100
target-version = "py39"

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

[tool.mypy]
python_version = "3.9"
warn_return_any = true
warn_unused_configs = true
ignore_missing_imports = true

[tool.pytest.ini_options]
testpaths = ["tests"]
addopts = "-q"