vermouth-martinize/pyproject.toml at master · marrink-lab/vermouth-martinize · 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
[build-system]
requires = [
        "setuptools >= 80.0.0",
        "setuptools-scm[simple] >= 9.2"
    ]
build-backend = "setuptools.build_meta"

[project]
name = "vermouth"
dynamic = ["version"]
description = "Martinize2 and vermouth: The ultimate MD resolution transformation tools"
license = "Apache-2.0"
license-files = ["LICENSE"]
authors = [
    {name = "P C Kroon"},
    {name = "Fabian Grünewald"},
    {name = "Jonathan Barnoud"},
    {name = "Marco van Tilburg"},
    {name = "Chris Brasnett"},
    {name = "Paulo CT Souza"},
    {name = "Tsjerk A Wassenaar"},
    {name = "Siewert J Marrink"},
]
maintainers = [
    {name = "P C Kroon"},
    {name = "Fabian Grünewald"},
    {name = "Chris Brasnett"},
]
keywords = ["martini", "MD", "martinize"]
classifiers = [
    "Development Status :: 5 - Production/Stable",
    "Environment :: Console",
    "Intended Audience :: Developers",
    "Intended Audience :: Science/Research",
    "Operating System :: OS Independent",
    "Programming Language :: Python :: 3",
    "Topic :: Scientific/Engineering :: Bio-Informatics",
    "Topic :: Scientific/Engineering :: Chemistry"
]
readme = {file = "README.md", content-type = "text/markdown; charset=UTF-8"}
requires-python= ">= 3.10"
dependencies = [
    "networkx>=3.0",
    "numpy",
    "scipy",
]


[project.urls]
Repository = "https://github.com/marrink-lab/vermouth-martinize"
Issues = "https://github.com/marrink-lab/vermouth-martinize/issues"
Documentation = "https://vermouth-martinize.readthedocs.io/en/latest/"
Article = "https://doi.org/10.7554/eLife.90627"

[project.optional-dependencies]
mdtraj = ["mdtraj"]
PyCifRW = ["PyCifRW"]

[dependency-groups]
docs = [
    "sphinx >= 8.2.1, < 9",
    "setuptools >= 30.3.0",
    "sphinxext-opengraph",
    "sphinx-copybutton",
    "furo",
    "numpy",
    "networkx",
    "scipy",
]
test = [
    "pytest",
    "coverage",
    "pytest-cov",
    "pylint",
    "hypothesis",
    "hypothesis-networkx",
    "codecov",
    "mdtraj",
    "PyCifRW",
]

[project.scripts]
martinize2 = "vermouth.bin.martinize2:entry"

[tool.setuptools]
include-package-data = true

[tool.setuptools.packages.find]
where = ['.']
include = ["vermouth*"]
exclude = ["vermouth.tests*"]
namespaces = false

[tool.setuptools_scm]

[tool.pytest.ini_options]
addopts = "--import-mode=importlib"
testpaths = ["vermouth/tests"]
python_files = "test_*.py"

[tool.coverage.run]
branch = true
omit = ["vermouth/tests/*", "vermouth/redistributed/*", '*/bin/pytest']
source_pkgs = ["vermouth"]