ElecTrace/pyproject.toml at main · Austin243/ElecTrace · GitHub

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[build-system]
requires = ["hatchling>=1.27"]
build-backend = "hatchling.build"

[project]
name = "electrace"
version = "0.1.0a5"
description = "Persistent electronic-topology tracking across periodic reaction paths and structure series"
readme = "README.md"
requires-python = ">=3.11,<3.14"
license = "BSD-3-Clause"
license-files = ["LICENSE"]
authors = [
  { name = "Austin Ellis" },
]
keywords = [
  "computational-chemistry",
  "electronic-structure",
  "NEB",
  "QTAIM",
  "ELF",
  "Bader",
  "VASP",
]
classifiers = [
  "Development Status :: 2 - Pre-Alpha",
  "Environment :: Console",
  "Intended Audience :: Science/Research",
  "Programming Language :: Python :: 3",
  "Programming Language :: Python :: 3.11",
  "Programming Language :: Python :: 3.12",
  "Programming Language :: Python :: 3.13",
  "Topic :: Scientific/Engineering :: Chemistry",
  "Typing :: Typed",
]
dependencies = [
  "numpy>=1.26",
  "PyYAML>=6.0",
  "rich>=13.7",
  "typer>=0.20",
]

[project.optional-dependencies]
accelerate = ["scipy>=1.11"]
docs = [
  "jsonschema>=4.23,<5",
  "mkdocs>=1.6",
  "mkdocs-material>=9.5",
]
test = [
  "pytest>=8.2",
  "pytest-cov>=5.0",
]
dev = [
  "build>=1.2",
  "mypy>=1.11",
  "pytest>=8.2",
  "pytest-cov>=5.0",
  "ruff>=0.6",
]
all = [
  "scipy>=1.11",
]

[project.scripts]
electrace = "electrace.cli:app"

[project.urls]
Repository = "https://github.com/Austin243/ElecTrace"
Issues = "https://github.com/Austin243/ElecTrace/issues"

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

[tool.hatch.build.targets.sdist]
exclude = [
  "/.github",
  "/AGENTS.md",
]

[tool.pytest.ini_options]
addopts = "-ra --strict-config --strict-markers"
testpaths = ["tests"]

[tool.coverage.run]
branch = true
source = ["electrace"]

[tool.coverage.report]
show_missing = true
skip_covered = true
exclude_also = [
  "if TYPE_CHECKING:",
  "if __name__ == .__main__.:",
  "raise NotImplementedError",
]

[tool.ruff]
target-version = "py311"
line-length = 100
src = ["src", "tests"]

[tool.ruff.lint]
select = ["E", "F", "I", "N", "UP", "B", "C4", "SIM", "RUF"]
ignore = ["E501"]
allowed-confusables = ["–"]

[tool.ruff.lint.per-file-ignores]
"tests/**" = ["S101"]
"src/electrace/cli.py" = ["B008"]

[tool.mypy]
strict = true
packages = ["electrace"]
warn_unreachable = true
show_error_codes = true

[[tool.mypy.overrides]]
module = ["scipy.*"]
ignore_missing_imports = true