pyproject.toml

[build-system]
requires = ["setuptools>=61,<83", "wheel", "versioningit~=3.1"]
build-backend = "setuptools.build_meta"

[project]
name = "crisp-ase"
version = "1.1.4"
readme = "README.md"
authors = [{ name = "IS", email = "indranilsaha15@gmail.com" }]
license = "CC-BY-NC-SA-4.0"
license-files = ["LICENSE"]
dependencies = [
    "numpy>=1.24,<2.5", 
    "ase", 
    "fpsample>=0.3.3,<1.0",
    "seaborn>=0.12.2",
    "dscribe>=2.0.0",
    "matplotlib>=3.3.4", 
    "joblib>=1.0.0",
    "scikit-learn>=1.0.0",
    "plotly>=5.9.0",
    "pandas>=2.0.3",
    "networkx>=3.1",
    "statsmodels>=0.14.0"
]

[project.optional-dependencies]
test = ["pytest>=6.1.2"]

[project.scripts]
CRISP = "CRISP.cli:main"

[tool.setuptools]
zip-safe = false
include-package-data = true
 

[tool.setuptools.packages.find]
namespaces = false
where = ["."]
include = ["CRISP*"]

[tool.setuptools.package-data]
CRISP = [
    "py.typed",
    "data/*",
    "data/**/*"
]

[tool.pytest.ini_options]
testpaths = ["CRISP/tests"]
addopts = "-ra"

[tool.flake8]
max-line-length = 88
extend-ignore = ["E203", "W503"]

[tool.versioningit]
default-version = "1+unknown"

[tool.versioningit.format]
# Use PEP 440 public versions
tag = "{base_version}"
distance = "{base_version}.post{distance}"
dirty = "{base_version}.post{distance}.dev0"
distance-dirty = "{base_version}.post{distance}.dev0"

[tool.versioningit.vcs]
method = "git"
match = ["*"]
default-tag = "1.1.4"

[tool.versioningit.write]
file = "CRISP/_version.py"