-
Notifications
You must be signed in to change notification settings - Fork 9
/
pyproject.toml
119 lines (106 loc) · 2.77 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
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
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
[build-system]
requires = ["setuptools >= 42", "wheel"]
build-backend = "setuptools.build_meta"
[project]
name = "turbomoleio"
description = """\
Turbomoleio is a python package containing a set of tools \
for the generation of inputs and parsing of outputs for \
TURBOMOLE."""
readme = "README.rst"
keywords = []
license = { text = "GPL V3" }
authors = [
{ name = "Guido Petretto", email = "[email protected]" },
{ name = "David Waroquiers", email = "[email protected]" }
]
version = "1.6.0"
classifiers = [
"Programming Language :: Python :: 3",
"Programming Language :: Python :: 3.9",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3.11",
"Development Status :: 5 - Production/Stable",
"Intended Audience :: Science/Research",
"Intended Audience :: System Administrators",
"Intended Audience :: Information Technology",
"Operating System :: OS Independent",
"Topic :: Other/Nonlisted Topic",
"Topic :: Scientific/Engineering",
]
requires-python = ">=3.9"
dependencies =[
"numpy >= 1.16.5, < 2",
"matplotlib >= 3.5.1",
"pandas >= 1.4.1",
"pymatgen >= 2022.2.10",
"monty >= 2022.1.19",
"pexpect >= 4.8.0",
"cerberus >= 1.3.4"
]
[project.optional-dependencies]
dev = [
"pytest >= 6.2.3",
"pytest-cov >= 2.11.1",
"coverage[toml] >= 5.5",
"pytest-mock >= 3.3.1",
"pre-commit >= 2.9.3",
"isort >= 5.6.4",
"black >= 20.8b1",
"flake8 >= 3.8.4",
"pylint >= 2.6.0",
"pydocstyle >= 6.1.1",
"mypy >= 0.790",
"invoke >= 1.6"
]
doc = [
"sphinx",
"sphinx_rtd_theme",
]
[tool.setuptools.package-data]
"turbomoleio.input.templates" = ["*.yaml"]
"turbomoleio.core.data" = ["*.txt"]
[tool.isort]
multi_line_output = 3
include_trailing_comma = true
force_grid_wrap = 0
use_parentheses = true
ensure_newline_before_comments = true
line_length = 88
[tool.pytest.ini_options]
minversion = "8.0.2"
addopts = "--strict-markers --cov=turbomoleio --cov-config=pyproject.toml --cov-report=html --cov-report=term"
markers = [
"unit: Unit tests on small portions of the code that do not require execution of external code.",
"integration: Integration tests that require running turbomole executables.",
]
[tool.coverage.run]
include = ["src/*"]
parallel = true
branch = true
[tool.coverage.paths]
source = ["src/"]
[tool.coverage.report]
skip_covered = true
show_missing = true
exclude_lines = [
"pragma: no cover",
"raise NotImplementedError",
]
fail_under = 100
## Coverage options
#[tool.coverage.run]
#source = ["turbomoleio"]
##omit = [
## "*/test_*",
##]
#branch = true
#
#[tool.coverage.report]
#exclude_lines = [
# "pragma: no cover",
# "raise NotImplementedError",
#]
#fail_under = 100
[tool.coverage.html]
directory = "htmlcov"