PyXDM/pyproject.toml at master · michellab/PyXDM · 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
[build-system]
requires = ["setuptools>=61.0", "wheel", "pybind11"]
build-backend = "setuptools.build_meta"

[project]
name = "pyxdm"
version = "0.1.3"
description = "XDM multipole moment calculations with multiple partitioning schemes"
readme = "README.md"
license = {text = "MIT"}
authors = [
    {name = "João Morado", email = "joao@example.com"}
]
classifiers = [
    "Development Status :: 3 - Alpha",
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: MIT License",
    "Operating System :: OS Independent",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Topic :: Scientific/Engineering :: Physics",
]
requires-python = ">=3.10"
dependencies = [
    "numpy>=1.20.0",
    "h5py>=3.0.0",
]

[project.optional-dependencies]
dev = [
    "ruff",
    "mypy",
    "pre-commit",
]
test = [
    "pytest>=7.0.0",
    "pytest-cov>=4.0.0",
    "pytest-mock>=3.10.0",
    "pytest-xdist>=3.0.0",
    "coverage>=7.0.0",
]
full = [
    "ruff",
    "mypy",
    "pre-commit",
    "pytest>=7.0.0",
    "pytest-cov>=4.0.0",
    "pytest-mock>=3.10.0",
    "pytest-xdist>=3.0.0",
    "coverage>=7.0.0",
]

[project.scripts]
pyxdm = "pyxdm.cli:main"

[project.urls]
Homepage = "https://github.com/michellab/pyxdm"
Repository = "https://github.com/michellab/pyxdm"

[tool.setuptools.packages.find]
where = ["."]
include = ["pyxdm*"]

[tool.ruff]
fix = true
line-length = 144

[tool.ruff.lint]
select = ["E", "F", "I"]
ignore = ["E203", "I001"]

[tool.ruff.lint.isort]
known-first-party = ["pyxdm"]
combine-as-imports = true
force-single-line = false

[tool.pytest.ini_options]
testpaths = ["pyxdm/tests"]
addopts = [
    "--cov=pyxdm",
    "--cov-report=term-missing",
    "--cov-report=xml",
    "-v",
]

[tool.coverage.run]
source = ["pyxdm"]
omit = ["pyxdm/tests/*"]

[tool.coverage.report]
exclude_lines = [
    "pragma: no cover",
    "if TYPE_CHECKING:",
    "raise NotImplementedError",
]

[tool.mypy]
python_version = "3.10"
warn_return_any = true
warn_unused_configs = true
disallow_untyped_defs = true