pyproject.toml

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

[project]
name = "mpdd-alignn"
version = "1.0.6"
authors = [
  { name="Adam M. Krajewski", email="adam@phaseslab.org" }
]
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 :: MIT License",
    "Operating System :: OS Independent",
    "Topic :: Scientific/Engineering",
    "Topic :: Scientific/Engineering :: Artificial Intelligence",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Topic :: Scientific/Engineering :: Physics",
]
description = "A version of the NIST-JARVIS ALIGNN optimized in terms of model performance and to some extent reliability, for large-scale deployments over the MPDD infrastructure by Phases Research Lab."
readme = "README.md"

requires-python = ">=3.9"
dependencies = [
    "spglib==2.0.2",
    "numpy>=1.26.0, <2.0.0",
    "scipy>=1.11.0",
    "jarvis-tools>=2021.07.19",
    "torch==2.3.0",
    "dgl>=1.1.3",
    "scikit-learn>=1.3.1",
    "matplotlib>=3.4.1",
    "tqdm>=4.60.0",
    "pandas>=1.2.3",
    "pydantic_settings",
    "ruamel.yaml",
    "pysmartdl2"
]

[project.optional-dependencies]
full = [
    "pytorch-ignite>=0.5.0.dev20221024",
    "ase",
    "flake8>=3.9.1",
    "pycodestyle>=2.7.0",
    "pydocstyle>=6.0.0",
    "pyparsing>=2.2.1,<3",
    "accelerate>=0.20.3"
]

[project.urls]
"Homepage" = "https://github.com/PhasesResearchLab/mpdd-alignn"
"Bug Tracker" = "https://github.com/PhasesResearchLab/mpdd-alignn/issues"
"Research Page" = "https://phaseslab.com/mpdd"
"MPDD OPTIMADE Access" = "https://optimade.mpdd.org"
"MPDD Simple GUI" = "http://mpdd.org"
"ALIGNN" = "https://github.com/usnistgov/alignn"