pyproject.toml

[project]
description = "Graph Neural Network to predict the reaction related properties for reinforcement learning"
name = "rgnn"
readme = "README.md"

classifiers = ["Programming Language :: Python :: 3"]
dependencies = [
  "numpy>=1.22.4",
  "scipy>=1.7.1",
  "sympy>=1.8",
  "matplotlib>=3.4.3",
  "ase>=3.22.1",
  "networkx>=2.7.1",
  "pymatgen>=2022.5.26",
  "inflection",
  "e3nn>=0.4.4",
  "rich",
  "tensorboard",
  "matscipy",
  # rgnn.cli.train / rgnn.common.configuration read TOML configs; tomllib is
  # stdlib from 3.11, so this is only needed on the 3.9/3.10 end of requires-python.
  "tomli>=1.1.0; python_version < '3.11'",
]
dynamic = ["version"]
license = {text = "MIT"}
requires-python = ">=3.9,<3.12"

[project.optional-dependencies]
dev = ["flake8", "black", "isort", "jupyter", "pytest"]

# Console commands installed with the package (thin wrappers in rgnn.cli; scripts/*.py still work).
[project.scripts]
rgnn-rmodel-build-dataset = "rgnn.cli.build:main"
rgnn-rmodel-train = "rgnn.cli.train:main"
rgnn-rmodel-infer = "rgnn.cli.infer:main"
rgnn-rmodel-uq-compare = "rgnn.cli.compare:main"
rgnn-rmodel-uq-score = "rgnn.cli.score:main"

[tool.setuptools.packages.find]
exclude = ["dev"]
include = ["rgnn*"]

[tool.setuptools.dynamic]
version = {attr = "rgnn.__version__"}

[tool.black]
line-length = 120

[tool.pytest.ini_options]
testpaths = ["tests"]

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