InterfaceML/pyproject.toml at main · ShaneLogic/InterfaceML · 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
102
103
104
105
106
107
108
109
110
111
112
113
[build-system]
requires = ["setuptools>=68.0", "wheel>=0.41"]
build-backend = "setuptools.build_meta"

[project]
name = "interfaceml"
version = "1.0.0"
description = "A professional toolkit for heterojunction modeling and DFT calculations"
readme = "README.md"
license = {text = "MIT"}
requires-python = ">=3.9"
authors = [
    {name = "Xuan-Yan Chen", email = "xchen565@connect.hkust-gz.edu.cn"},
]
keywords = ["heterojunction", "DFT", "materials-science", "perovskite", "solar-cell"]
classifiers = [
    "Development Status :: 4 - Beta",
    "Intended Audience :: Science/Research",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Topic :: Scientific/Engineering :: Physics",
    "License :: OSI Approved :: MIT License",
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3.9",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
    "Programming Language :: Python :: 3.13",
]
dependencies = [
    "numpy>=1.22.0",
    "pymatgen>=2022.0.0",
    "flask>=2.0.0",
    "flask-cors>=3.0.0",
    "werkzeug>=2.0.0",
    "matplotlib>=3.6.0",
]

[project.optional-dependencies]
ai = [
    "torch>=1.12.0",
    "torch-geometric>=2.0.0",
    "scipy>=1.7.0",
    "pyyaml>=5.4.0",
    "tqdm>=4.62.0",
]
async = [
    "celery[redis]>=5.3.0",
    "redis>=4.5.0",
]
perf = [
    "scipy>=1.7.0",
]
dev = [
    "pytest>=7.0",
    "pytest-cov>=4.0",
    "black>=23.0",
    "ruff>=0.1.0",
    "mypy>=1.0",
]
docs = [
    "sphinx>=5.0",
    "sphinx-rtd-theme>=1.0",
]

[project.scripts]
interfaceml-build = "interfaceml.cli.build_interface:main"
interfaceml-fix = "interfaceml.cli.fix_layers:main"
interfaceml-web = "interfaceml.web.app:main"

[project.urls]
Homepage = "https://github.com/ShaneLogic/InterfaceML"
Documentation = "https://github.com/ShaneLogic/InterfaceML#readme"
Repository = "https://github.com/ShaneLogic/InterfaceML"
Issues = "https://github.com/ShaneLogic/InterfaceML/issues"

[tool.setuptools.packages.find]
include = ["interfaceml*", "active_learning*"]

[tool.setuptools.package-data]
"interfaceml.web" = ["static/**/*", "templates/**/*"]
"active_learning" = ["templates/*.inp", "templates/*.sh", "config.yaml"]

[tool.ruff]
target-version = "py39"
line-length = 100
select = [
    "E",    # pycodestyle errors
    "W",    # pycodestyle warnings
    "F",    # pyflakes
    "I",    # isort
    "UP",   # pyupgrade
    "B",    # flake8-bugbear
    "SIM",  # flake8-simplify
]
ignore = [
    "E501",   # line too long (handled by formatter)
]

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

[tool.mypy]
python_version = "3.9"
warn_return_any = true
warn_unused_configs = true
disallow_untyped_defs = false
check_untyped_defs = true

[tool.pytest.ini_options]
testpaths = ["tests"]
python_files = ["test_*.py"]
python_functions = ["test_*"]
addopts = "-v --tb=short"