forked from DonaldChung-HK/CodeEntropy
-
Notifications
You must be signed in to change notification settings - Fork 4
/
Copy pathpyproject.toml
79 lines (72 loc) · 2.13 KB
/
pyproject.toml
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
[build-system]
# Build the package with [flit](https://flit.readthedocs.io)
requires = ["flit_core >=3.4,<4"]
build-backend = "flit_core.buildapi"
[project]
# See https://www.python.org/dev/peps/pep-0621/
name = "CodeEntropy"
dynamic = ["version"]
description = "CodeEntropy tool with POSEIDON code integrated to form a complete and generally applicable set of tools for computing entropy of macromolecular systems from the forces sampled in a MD simulation."
authors = [
{name = "Arghya 'Argo' Chakravorty", email = "[email protected]"},
{name = "Jas Kalayan", email = "[email protected]"},
{name = "Donald Chung-HK", email = "[email protected]"},
{name = "Sarah Fegan", email = "[email protected]"},
{name = "Ioana Papa", email = "[email protected]"},
{name = "Harry Swift", email = "[email protected]"}
]
maintainers = [
{name = "Sarah Fegan", email = "[email protected]"},
{name = "Harry Swift", email = "[email protected]"}
]
readme = "README.md"
license = { file = "LICENSE" }
classifiers = [
"Programming Language :: Python",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: MIT License",
"Natural Language :: English",
"Development Status :: 4 - Beta"
]
keywords = ["entropy", "macromolecular systems", "MD simulation"]
requires-python = ">=3.8"
dependencies = [
"numpy==2.2.3",
"mdanalysis==2.8.0",
"pandas==2.2.3",
"psutil==5.9.5",
"PyYAML==6.0.2",
"python-json-logger==3.3.0",
"tabulate==0.9.0"
]
[project.urls]
Source = "https://github.com/CCPBioSim/CodeEntropy"
[project.optional-dependencies]
testing = [
"pytest==8.2.2",
"pytest-cov==5.0.0",
"pytest-sugar==1.0.0"
]
pre-commit = [
"pre-commit==3.7.1",
"pylint==3.2.5"
]
docs = [
"sphinx",
"sphinx_rtd_theme",
"sphinxcontrib-contentui",
"sphinxcontrib-details-directive",
"sphinx_copybutton",
"furo",
"markupsafe<2.1"
]
[project.scripts]
CodeEntropy = "CodeEntropy.main_mcc:main"
[tool.isort]
profile = "black"
[tool.flake8]
max-line-length = 88
extend-select = "B950"
extend-ignore = [
"E203", # whitespace before `:`
]