molsemble/pyproject.toml at dev · muCommons/molsemble · 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
[build-system]
requires = ['hatchling>=1.26']
build-backend = 'hatchling.build'

[project]
name = 'molsemble'
version = '0.0.0'
description = 'Explicit, restartable molecular ensemble workflows for computational chemistry artifacts.'
readme = 'README.md'
requires-python = '>=3.11'
license = 'LGPL-3.0-or-later'
authors = [
    { name = 'Ivan Yu. Chernyshov', email = 'ivan.chernyshoff@gmail.com' },
]
classifiers = [
    'Development Status :: 2 - Pre-Alpha',
    'Intended Audience :: Science/Research',
    'License :: OSI Approved :: GNU Lesser General Public License v3 or later (LGPLv3+)',
    'Programming Language :: Python :: 3',
    'Programming Language :: Python :: 3.11',
    'Topic :: Scientific/Engineering :: Chemistry',
]
dependencies = [
    'pydantic>=2,<3',
    'PyYAML>=6,<7',
]

[project.optional-dependencies]
dev = [
    'pytest>=8',
    'ruff>=0.4',
]

[tool.hatch.build.targets.wheel]
packages = ['src/molsemble']

[tool.pytest.ini_options]
testpaths = ['tests']

[tool.ruff]
target-version = 'py311'
src = ['src', 'tests']

[tool.ruff.lint]
select = ['E', 'F', 'I', 'UP', 'B', 'Q']

[tool.ruff.lint.flake8-quotes]
inline-quotes = 'single'
multiline-quotes = 'double'
docstring-quotes = 'double'
avoid-escape = true

[tool.ruff.format]
quote-style = 'single'