pyproject.toml

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

[project]
name = "pysipfenn"
version = "0.16.2"
authors = [
  { name="Adam Krajewski", email="ak@psu.edu" },
  { name="Jonathan Siegel", email="jwsiegel@tamu.edu" },
]
classifiers = [
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3.9",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Development Status :: 4 - Beta",
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: GNU Lesser General Public License v3 or later (LGPLv3+)",
    "Operating System :: OS Independent",
    "Topic :: Scientific/Engineering",
    "Topic :: Scientific/Engineering :: Artificial Intelligence",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Topic :: Scientific/Engineering :: Physics",
]
description = "Python toolset for Structure-Informed Property and Feature Engineering with Neural Networks. It offers unique advantages through (1) effortless extensibility, (2) optimizations for ordered, dilute, and random atomic configurations, and (3) automated model tuning."
readme = "README.md"

requires-python = ">=3.9"
dependencies = [
    "pymatgen>=2024.2.20",
    "spglib==2.0.2",
    "torch>=2.1.0",
    "onnx2torch>=1.5.2",
    "onnx>=1.13.0",
    "numpy>=1.25.0,<2.0.0",
    "tqdm>=4.65.0",
    "natsort>=8.3.0",
    "pymongo>=4.4",
    "pysmartdl2>=2.0.0",
    "plotly>=5.15.0",
    "dnspython",
    "ruamel.yaml",
    "colorama"
]

[project.optional-dependencies]
dev = [
    "coremltools>=7.0",
    "onnxconverter_common>=1.14.0",
    "onnxsim==0.4.33",
    "onnxruntime>=1.16.0",
    "optimade[http_client]>=1.0.0"
]

[project.urls]
"Repository" = "https://git.pysipfenn.org"
"Homepage" = "https://pysipfenn.org"
"Bug Tracker" = "https://github.com/PhasesResearchLab/pySIPFENN/issues"