pyproject.toml

[build-system]
requires = ["setuptools>=69"]

[project]
name = "oc-data"
description = "Code for generating adsorbate-catalyst input configurations"
readme = "README.md"
license = {text = "MIT License"}
version = "0.2.0"
requires-python = ">=3.9, <3.13"
dependencies = [
    "scipy",
    "numpy",
    "ase==3.22.1",
    "pymatgen",
    "tqdm"
]

[tool.setuptools.packages]
find = {namespaces = false}  # Disable implicit namespaces

[tool.setuptools_scm]  # for version instrospection based on tags + commit

[project.urls]
repository = "http://github.com/Open-Catalyst-Project/Open-Catalyst-Dataset"

# include package data
[tool.setuptools.package-data]
"ocdata.databases.pkls" = ["*pkl"]

[project.optional-dependencies]
dev = ["pre-commit", "pytest", "pytest-cov", "coverage", "black"]

[tool.pytest.ini_options]
minversion = "6.0"
addopts  =  "-p no:warnings --import-mode importlib -x --quiet -rxXs --color yes"
filterwarnings  = [
    'ignore::UserWarning',
    'ignore::FutureWarning',
    'ignore::RuntimeWarning'
    ]
testpaths = ["tests"]

[tool.coverage.run]
source = ["ocdata"]

[tool.isort]
profile = 'black'
skip_gitignore = true
multi_line_output=3
include_trailing_comma = true
force_grid_wrap = 0
use_parentheses = true
line_length = 88