pyproject.toml

[build-system]
requires = ["setuptools>=42", "wheel"]
build-backend = "setuptools.build_meta"

[project]
name = "syncotrainmp"
version = "0.1.0"
description = "PU-Learning with Co-Training of SchNet and ALIGNN for Crystal Synthesizability Prediction"
authors = [
    {name = "Sasan AmariAmir"},
    {name = "Philipp Benner"}
]
readme = "README.md"
requires-python = ">=3.7"
keywords = ["crystal", "synthesizability", "machine learning", "co-training"]
classifiers = [
    "Programming Language :: Python :: 3",
    "License :: OSI Approved :: MIT License",
    "Operating System :: OS Independent"
]

[project.scripts]
syncotrainmp_data_selection = "syncotrainmp.data_selection:main"
syncotrainmp_alignn_train   = "syncotrainmp.pu_alignn_train:main"
syncotrainmp_schnet_train   = "syncotrainmp.pu_schnet_train:main"
syncotrainmp_alignn_analyze = "syncotrainmp.pu_alignn_analyze:main"
syncotrainmp_schnet_analyze = "syncotrainmp.pu_schnet_analyze:main"

[tool.setuptools.packages.find]
where = ["."]
include = ["syncotrainmp"]

[tool.setuptools.package-data]
syncotrainmp = [
    "pu_alignn/alignn_configs/default_class_config.json",
    "pu_schnet/schnet_configs/pu_config_schnetpack.json",
]