forked from Teoroo-CMC/CCS
-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathpyproject.toml
75 lines (69 loc) · 2.42 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
[tool.poetry]
name = "ccs_fit"
version = "0.21.2"
description = "Fitting tools for repulsive two body interactions using curvature constrained splines."
authors = [
"Akshay Krishna AK",
"Jolla Kullgren <jolla.kullgren@kemi.uu.se>",
"Eddie Wadbro <eddie.wadbro@umu.se>"
]
maintainers = [
"Jolla Kullgren <jolla.kullgren@kemi.uu.se>",
"Thijs Smolders <thijs.smolders@kemi.uu.se>"
]
license = "GPL-3"
readme = "README.md"
homepage = "https://github.com/Teoroo-CMC/CCS"
repository = "https://github.com/Teoroo-CMC/CCS"
documentation = "https://teoroo-cmc.github.io/CCS/index.html"
keywords = ["Curvature", "Constrained", "Splines", "Two-Body", "Interatomic", "Repulsive", "Fitting"]
classifiers = [
"Development Status :: 4 - Beta"
]
packages = [
{ include = "ccs_fit", from = "src" },
]
[tool.poetry.dependencies]
python = ">=3.8"
cvxopt = ">=1.3.0"
ase = ">=3.22.1"
scipy = ">=1.9.2"
numpy = "~1.22.4"
tqdm = ">=4.64.1"
sympy = ">=1.11.1"
pandas = ">=1.5.0"
pyyaml = ">=6.0"
scikit-learn = "^1.2.1"
[tool.poetry.dev-dependencies]
pytest = ">=7.1.3"
pytest-cov = ">=4.0.0"
myst-nb = {version = ">=0.17.1", python = "^3.9"}
sphinx-autoapi = ">=2.0.0"
sphinx-rtd-theme = ">=1.0.0"
python-semantic-release = "7.16.1"
[build-system]
requires = [
"poetry",
"poetry-core>=1.0.0"]
build-backend = "poetry.core.masonry.api"
[tool.semantic_release]
version_variable = "pyproject.toml:version" # version location
branch = "master" # branch to make releases of
changelog_file = "CHANGELOG.md" # changelog file
build_command = "poetry build" # build dists
dist_path = "dist/" # where to put dists
upload_to_release = true # auto-create GitHub release
upload_to_pypi = false # don't auto-upload to PyPI
remove_dist = false # don't remove dists
patch_without_tag = true # patch release by default
[project.urls]
"Homepage" = "https://github.com/Teoroo-CMC/CCS"
"Documentation" = "https://teoroo-cmc.github.io/CCS/index.html"
[tool.poetry.scripts]
ccs_build_db = "ccs_fit.scripts.ccs_build_db:main"
ccs_export_FF = "ccs_fit.scripts.ccs_export_FF:main"
ccs_export_sktable = "ccs_fit.scripts.ccs_export_sktable:main"
ccs_fetch = "ccs_fit.scripts.ccs_fetch:main"
ccs_fit = "ccs_fit.scripts.ccs_fit:main"
ccs_prune = "ccs_fit.scripts.ccs_prune:main"
ccs_validate = "ccs_fit.scripts.ccs_validate:main"