-
Notifications
You must be signed in to change notification settings - Fork 1
Expand file tree
/
Copy pathpyproject.toml
More file actions
101 lines (91 loc) · 2.33 KB
/
pyproject.toml
File metadata and controls
101 lines (91 loc) · 2.33 KB
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
[build-system]
requires = ["setuptools>=42", "wheel", "setuptools_scm>=6.0"]
build-backend = "setuptools.build_meta"
[project]
name = "xharpy"
dynamic = ["version"]
description = "X-ray diffraction data Hirshfeld Atom Refinement in Python"
readme = "README.md"
requires-python = ">=3.11"
license = {text = "GPL-3.0-or-later"}
authors = [
{name = "Paul Niklas Ruth", email = "[email protected]"}
]
maintainers = [
{name = "Paul Niklas Ruth", email = "[email protected]"}
]
keywords = [
"chemistry",
"crystallography",
"x-ray diffraction",
"refinement",
"hirshfeld"
]
classifiers = [
"Development Status :: 4 - Beta",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)",
"Programming Language :: Python :: 3",
"Programming Language :: Python :: 3.11",
"Topic :: Scientific/Engineering :: Chemistry",
"Topic :: Scientific/Engineering :: Physics",
"Operating System :: OS Independent",
]
dependencies = [
"numpy>=1.20.3",
"scipy>=1.7.3",
"pandas>=1.3.5",
"jax>=0.2.26",
"jaxlib>=0.1.75",
"matplotlib>=3.5.1",
"tqdm>=4.62.3",
]
[project.optional-dependencies]
gpaw = [
"gpaw>=21.6.0",
"ase>=3.22.1",
]
qe = [
"qe>=7.0",
]
cctbx = [
"cctbx>=2021.11",
]
dev = [
"ruff>=0.1.0",
"sphinx>=4.3.0",
"sphinx-rtd-theme>=1.0.0",
]
[project.urls]
"Homepage" = "https://github.com/Niolon/XHARPy"
"Bug Tracker" = "https://github.com/Niolon/XHARPy/issues"
"Documentation" = "https://xharpy.readthedocs.io/"
[tool.setuptools]
packages = ["xharpy"]
[tool.setuptools_scm]
write_to = "xharpy/_version.py"
version_scheme = "post-release"
local_scheme = "node-and-date"
[tool.ruff]
# Enable Pyflakes ('F'), pycodestyle ('E'), isort ('I')
# and many more linters by default
# select = ["E", "F", "I", "W", "N", "UP", "B", "C4", "SIM", "RUF"]
ignore = ["E741"]
line-length = 120
target-version = "py38"
# Exclude a variety of commonly ignored directories.
exclude = [
".git",
".ruff_cache",
"__pycache__",
"build",
"dist",
]
[tool.ruff.format]
quote-style = "double"
indent-style = "space"
line-ending = "auto"
[tool.ruff.lint.per-file-ignores]
"./xharpy/f0j_sources/cubetools.py" = ["E", "F", "I", "W", "N", "UP", "B", "C4", "SIM", "RUF"]
[tool.ruff.isort]
known-first-party = ["xharpy"]