Fukui_Net/pyproject.toml at main · SmartChemDesign/Fukui_Net · GitHub

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
[project]
name = "fukui-net"
version = "0.1.0"
description = "A neural network for predicting Fukui indices using Kernel-based Attention Networks (KAN) with Chebyshev graph convolutions"
readme = "README.md"
requires-python = ">=3.11"
authors = [
    {name = "Sergei Nikolenko", email = "sergei.nikolenko@gmail.com"},
]
license = {text = "MIT"}
keywords = ["chemistry", "biology", "DFT", "molecular-property-prediction", "graph-neural-networks", "fukui-indices", "reactivity", "pytorch"]
classifiers = [
    "Development Status :: 4 - Beta",
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: MIT License",
    "Operating System :: OS Independent",
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Topic :: Scientific/Engineering :: Artificial Intelligence",
]
project-urls = { Homepage = "https://github.com/SergeiNikolenko/Fukui_Net", Repository = "https://github.com/SergeiNikolenko/Fukui_Net", Documentation = "https://github.com/SergeiNikolenko/Fukui_Net#readme", "Hugging Face" = "https://huggingface.co/Nikolenko-Sergei/FukuiNet" }
dependencies = [
    "huggingface-hub[cli]>=0.35.0",
    "joblib>=1.5.2",
    "lightning>=2.5.5",
    "lion-pytorch>=0.2.3",
    "numpy<2.0",
    "pandas>=2.3.2",
    "rdkit>=2022.9.5",
    "rich>=14.1.0",
    "scikit-learn>=1.7.2",
    "torch>=2.8.0",
    "torch-geometric>=2.6.1",
    "torch-scatter>=2.1.2",
    "transformers>=4.45.0",
    "typer>=0.19.1",
]

[project.scripts]
fukui_net = "fukui_net.cli:app"

[build-system]
requires = ["hatchling"]
build-backend = "hatchling.build"

[tool.uv]
package = true

[tool.ruff]
target-version = "py311"
line-length = 88

[tool.ruff.lint]
select = [
    "E",  # pycodestyle errors
    "W",  # pycodestyle warnings
    "F",  # pyflakes
    "I",  # isort
    "B",  # flake8-bugbear
    "C4", # flake8-comprehensions
    "UP", # pyupgrade
]
ignore = [
    "E501",  # line too long, handled by black
    "B008",  # do not perform function calls in argument defaults
    "C901",  # too complex
]

[tool.ruff.lint.per-file-ignores]
"__init__.py" = ["F401"]
"tests/**/*.py" = ["B011", "S101"]

[tool.ruff.lint.isort]
known-first-party = ["fukui_net"]

[tool.pytest.ini_options]
testpaths = ["tests"]
python_files = ["test_*.py"]
python_classes = ["Test*"]
python_functions = ["test_*"]
addopts = [
    "-v",
    "--tb=short",
    "--strict-markers",
    "--disable-warnings",
]
markers = [
    "slow: marks tests as slow (deselect with '-m \"not slow\"')",
    "integration: marks tests as integration tests",
    "unit: marks tests as unit tests",
]

[dependency-groups]
dev = [
    "build>=1.3.0",
    "pytest>=8.4.2",
    "ruff>=0.13.1",
    "twine>=6.2.0",
]