qctddft/pyproject.toml at main · fr-0zt/qctddft · GitHub

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# ==============================================================================
# Project Build System Configuration
# ==============================================================================
[build-system]
requires = ["setuptools>=68", "wheel"]
build-backend = "setuptools.build_meta"

# ==============================================================================
# Core Project Metadata
# ==============================================================================
[project]
name = "qctddft"
version = "1.2.0"
description = "A Python toolkit for analyzing Q-Chem TDDFT calculations, from data extraction to structural clustering."
readme = "README.md"
requires-python = ">=3.9"
license = { text = "MIT" }
authors = [{ name = "Senal Liyanage"}]

# For more detailed classifiers: https://pypi.org/classifiers/
classifiers = [
  "Development Status :: 4 - Beta",
  "Programming Language :: Python :: 3",
  "License :: OSI Approved :: MIT License",
  "Topic :: Scientific/Engineering :: Chemistry",
  "Intended Audience :: Science/Research",
  "Operating System :: OS Independent",
]

# ==============================================================================
# Project Dependencies
# ==============================================================================
dependencies = [
  # --- Core ---
  "numpy>=1.23",
  "pandas>=2.0",
  "scipy>=1.10",

  # --- Command-Line Interface ---
  "typer>=0.9",

  # --- Plotting & Visualization ---
  "matplotlib>=3.7",

  # --- Scientific & Clustering ---
  "MDAnalysis>=2.7.0",
  "scikit-learn>=1.3.0",
]

# ==============================================================================
# Optional Dependencies (for development, testing, etc.)
# ==============================================================================
[project.optional-dependencies]
dev = [
  # --- Testing ---
  "pytest>=7",

  # --- Code Formatting & Linting ---
  "black>=23",
  "ruff>=0.4",

  # --- Packaging & Distribution ---
  "build>=1.0",
  "twine>=4.0",
]

# ==============================================================================
# Entry Point for the Command-Line Script
# ==============================================================================
[project.scripts]
qctddft = "qctddft.cli:run"

# ==============================================================================
# Project URLs (Homepage, Repository, etc.)
# ==============================================================================
[project.urls]
Homepage = "https://github.com/fr-0zt/qctddft"
Repository = "https://github.com/fr-0zt/qctddft"

# ==============================================================================
# Tool-Specific Configurations
# ==============================================================================

# --- Setuptools: How to find the package source code ---
[tool.setuptools.packages.find]
where = ["src"]
include = ["qctddft*"]

# --- Black: The uncompromising code formatter ---
[tool.black]
line-length = 100

# --- Ruff: An extremely fast Python linter ---
[tool.ruff]
line-length = 100
select = [
    "E",  # pycodestyle errors
    "F",  # pyflakes
    "I",  # isort (import sorting)
    "UP", # pyupgrade
]

# --- Pytest: Configuration for running tests ---
[tool.pytest.ini_options]
testpaths = ["src/tests"]
pythonpath = ["src"]