pyproject.toml

[build-system]
requires = ["setuptools>=64", "setuptools-scm>=8"]
build-backend = "setuptools.build_meta"


[tool.setuptools_scm]
local_scheme="no-local-version"
version_file = "matgraphdb/_version.py"


[project]
name = "matgraphdb"
authors = [
    {name = "Logan Lang", email = "lllang@mix.wvu.edu"}
]
description = "Welcome to MatGraphDB, a powerful Python package designed to interface with primary and graph databases for advanced material analysis."
readme = {file = "README.md", content-type = "text/markdown"}  # Ensure this matches the file used
requires-python = ">=3.8"
keywords = ["materials", "science", "graph", "database", "python"]
license = {file = "LICENSE"}
classifiers = [
    "Programming Language :: Python :: 3",
]

dynamic = ["version"]

dependencies = [
    "python-dotenv",
    "numpy",
    "pandas",
    "scipy",
    "matplotlib",
    "seaborn",
    "pyyaml",
    "jupyterlab",
    "nglview",
    "ipywidgets",
    "pylint",
    "autopep8",
    "pymatgen",
    "parquetdb",
    "variconfig",
    "gdown",
    "mlflow"
]

[project.optional-dependencies]

torch = [
    "torch",
    "torchvision",
    "torchaudio",
    "pyg_lib ; platform_system == 'Linux'" ,
    "torch_geometric",
    "torch_scatter",
    "torch_sparse",
    "torch_cluster",
    "torch_spline_conv"
]

graph-tool = [
    "graph-tool; platform_system == 'Linux'"
]

llm = [
    "openai",
    "tiktoken",
]

neo4j = [
    "neo4j",
]

materials=[
    "ase",
    "mendeleev",
    "matminer",
    "coxeter",
    "crystals",
]

dev = ["sphinx", 
"sphinx_rtd_theme"]


[project.urls]
Repository = "https://github.com/romerogroup/MatGraphDB"
Issues = "https://github.com/romerogroup/MatGraphDB/issues"
Changelog = "https://github.com/romerogroup/MatGraphDB/CHANGELOG.md"




[tool.setuptools.packages.find]
where = ["."]
include = ["matgraphdb*"]
exclude = ["matgraphdb.tests*"]


[tool.setuptools.package-data]
matgraphdb = ["**/*.json", "**/*.csv", "**/*.yml", "**/*.parquet"]
# include = ["matgraphdb"]
# exclude = ["matgraphdb.tests"]