rxn-ca/pyproject.toml at master · mcgalcode/rxn-ca · GitHub

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
[build-system]
requires = ["hatchling", "hatch-vcs"]
build-backend = "hatchling.build"

[project]
name = "rxn-ca"
description = "A library for implementing lattice automata for solid-state reaction simulation"
readme = "README.md"
license = "BSD-3-Clause"
authors = [
    { name = "Max Gallant", email = "mcgallant72@gmail.com" }
]
requires-python = ">=3.9"
classifiers = [
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3.9",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
    "Development Status :: 3 - Alpha",
    "Intended Audience :: Science/Research",
    "Operating System :: OS Independent",
    "Topic :: Scientific/Engineering",
    "Topic :: Scientific/Engineering :: Chemistry",
]
dynamic = ["version"]

dependencies = [
    "numpy>=1.21.5",
    "matplotlib>=3.5.1",
    "tqdm>=4.63.0",
    "reaction-network @ git+https://github.com/mcgalcode/reaction-network",
    "pymatgen>=2022.3.29",
    "plotly>=5.6.0",
    "monty",
    "pydantic",
    "mp-api",
    "pylattica>=0.1.4",
    "pandas",
    "executing",
    "importlib-resources>=5.0; python_version<'3.9'",
]

[project.optional-dependencies]
docs = [
    "mkdocs>=1.5.0",
    "mkdocs-material>=9.5.0",
    "pymdown-extensions>=10.0",
]
tests = [
    "pytest>=7.1.3",
    "pytest-cov>=4.0.0",
    "pydot>=1.4.2",
]
dev = [
    "pre-commit>=2.12.1",
]
vis = [
    "matplotlib",
    "pydot",
]
optimization = [
    "baybe>=0.8.0",
    "deap>=1.4.0",
]
optimization-chem = [
    "baybe[chem]>=0.8.0",
    "deap>=1.4.0",
]
workflow = [
    "jobflow>=0.1.14",
]

[project.scripts]
react = "rxn_ca.cli:react"
enumerate = "rxn_ca.cli:enumerate_rxns"
build-library = "rxn_ca.cli:build_library"
suggest-precursors = "rxn_ca.cli:suggest_precursors"

[project.urls]
Homepage = "https://github.com/mcgalcode/rxn-ca"
Repository = "https://github.com/mcgalcode/rxn-ca"

[tool.hatch.version]
source = "vcs"
fallback-version = "0.1.0.dev0"

[tool.hatch.metadata]
allow-direct-references = true

[tool.hatch.build.targets.wheel]
packages = ["src/rxn_ca"]

[tool.hatch.build.targets.sdist]
include = [
    "/src",
]

[dependency-groups]
dev = [
    "pytest>=7.1.3",
    "pytest-cov>=4.0.0",
    "pre-commit>=2.12.1",
]

[tool.pytest.ini_options]
testpaths = ["tests"]
python_files = ["test_*.py"]
python_functions = ["test_*"]

[tool.ruff]
line-length = 100
target-version = "py39"

[tool.ruff.lint]
select = ["E", "F", "I", "W"]
ignore = ["E501"]