-
Notifications
You must be signed in to change notification settings - Fork 7
/
setup.cfg
105 lines (96 loc) · 2.9 KB
/
setup.cfg
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
[metadata]
name = pmd
author = Kuan-Hsuan (Kevin) Shen
author_email = kevinshen56714@gmail.com
description = Automated generation of LAMMPS data and input files for polymer molecular dynamics simulations
keywords =
LAMMPS
Polymer
SMILES
Molecular Dynamics
Simulations
license = MIT
license_files = LICENSE
long_description = file: README.md
long_description_content_type = text/markdown
url = https://github.com/Ramprasad-Group/Polymer-Molecular-Dynamics
project_urls =
Documentation = https://polymer-molecular-dynamics.netlify.app/
Source = https://github.com/Ramprasad-Group/Polymer-Molecular-Dynamics
platforms = any
# https://pypi.org/classifiers/
classifiers =
Development Status :: 4 - Beta
Programming Language :: Python :: 3
Programming Language :: Python :: 3.7
Programming Language :: Python :: 3.8
Programming Language :: Python :: 3.9
Programming Language :: Python :: 3.10
Topic :: Software Development
Topic :: Utilities
[options]
zip_safe = True
packages = find_namespace:
include_package_data = True
python_requires = >=3.7
# Dependencies of the project (line-separated), e.g. requests>=2.2,<3.0.
# Version specifiers like >=2.2,<3.0 avoid problems due to API changes in
# new major versions. This works if the required packages follow Semantic Versioning.
# For more information, check out https://semver.org/.
# install_requires =
# importlib-metadata
# pyyaml>=5.0
# numpy>=1.0
# pandas>=1.0
# matplotlib>=3.0
# scipy>=1.0
# rdkit-pypi>=2022.3.2
# emc-pypi>=1.0.0
[options.packages.find]
exclude =
tests
# [options.extras_require]
# # Add here test requirements (semicolon/line-separated)
# testing =
# setuptools
# pytest
# pytest-cov
[options.entry_points]
console_scripts =
pmd-load = pmd.entry.load:main
pmd-analyze = pmd.entry.analyze:main
[tool:pytest]
# Specify command line options as you would do when invoking pytest directly.
# e.g. --cov-report html (or xml) for html/xml output or --junitxml junit.xml
# in order to write a coverage file that can be read by Jenkins.
# CAUTION: --cov flags may prohibit setting breakpoints while debugging.
# Comment those flags to avoid this pytest issue.
addopts =
--cov pmd --cov-report term-missing
--verbose
norecursedirs =
dist
build
.tox
testpaths = tests
# Use pytest markers to select/deselect specific tests
# markers =
# slow: mark tests as slow (deselect with '-m "not slow"')
# system: mark end-to-end system tests
[devpi:upload]
# Options for the devpi: PyPI server and packaging tool
# VCS export must be deactivated since we are using setuptools-scm
no_vcs = 1
formats = bdist_wheel
[flake8]
# Some sane defaults for the code style checker flake8
max_line_length = 88
extend_ignore = E203, W503
# ^ Black-compatible
# E203 and W503 have edge cases handled by black
exclude =
.tox
build
dist
.eggs
website