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switched to uv and minimized the toml file
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.flake8

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.gitignore

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# C extensions
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*.so
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.vscode/
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# Distribution / packaging
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.Python
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build/

README.md

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@@ -18,7 +18,7 @@ PyCompTox provides a simple and intuitive Python interface to interact with the
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### Quick Install
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```bash
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pip install comptox-python[all]
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pip install comptox-python
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```
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install the latest released version.
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# Or with development tools
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pip install -e ".[dev]"
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# Or with notebook support
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pip install -e ".[notebook]"
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# Or with docs tools
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pip install -e ".[docs]"
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```
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PyCompTox now uses modern Python packaging with `pyproject.toml`. See [INSTALLATION.md](docs/INSTALLATION.md) for detailed installation options.
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### Optional Dependencies
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- **dev**: Development tools (pytest, black, mypy, flake8)
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- **notebook**: Jupyter notebook support with pandas and matplotlib
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- **all**: All optional dependencies
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- **dev**: Testing and typing helpers (pytest, pytest-cov, pytest-mock, types-requests)
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- **docs**: Documentation build tools (mkdocs, mkdocs-material, mkdocstrings)
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```bash
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pip install -e ".[all]"
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pip install -e ".[dev]"
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```
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## API Key Setup

docs/INSTALLATION.md

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# Install with development dependencies
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pip install -e ".[dev]"
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# Install with notebook support
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pip install -e ".[notebook]"
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# Install everything
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pip install -e ".[all]"
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# Install with documentation tools
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pip install -e ".[docs]"
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```
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### Install Options
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```
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Includes:
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- pytest, pytest-cov (testing)
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- black (code formatting)
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- flake8 (linting)
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- mypy (type checking)
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- pytest-mock (test mocking)
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- types-requests (type stubs)
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**Notebook Support:**
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**Documentation Support:**
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```bash
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pip install -e ".[notebook]"
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pip install -e ".[docs]"
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```
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Includes:
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- jupyter (notebooks)
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- pandas (data analysis)
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- matplotlib (visualization)
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**Everything:**
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```bash
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pip install -e ".[all]"
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```
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Includes all optional dependencies.
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- mkdocs (documentation site)
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- mkdocs-material (theme)
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- mkdocstrings[python] (API docs)
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### Editable Install
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All project metadata and build configuration is in `pyproject.toml`:
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- Package metadata (name, version, description)
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- Dependencies
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- Optional dependencies (dev, notebook, all)
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- Optional dependencies (dev, docs)
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- Tool configurations (black, mypy, pytest, coverage)
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### setup.py

docs/MODERN_SETUP.md

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Includes:
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- pytest, pytest-cov (testing)
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- black (formatting)
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- flake8 (linting)
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- mypy (type checking)
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- pytest-mock (test mocking)
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- types-requests (type stubs)
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### Notebook Support
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### Documentation Tools
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```bash
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pip install -e ".[notebook]"
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pip install -e ".[docs]"
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```
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Includes:
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- jupyter (notebooks)
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- pandas (data analysis)
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- matplotlib (visualization)
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### All Optional Dependencies
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```bash
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pip install -e ".[all]"
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```
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Includes everything (dev + notebook).
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- mkdocs (documentation site)
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- mkdocs-material (theme)
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- mkdocstrings[python] (API docs)
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## Tool Configurations
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# Development tools
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pip install -e ".[dev]"
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# Notebook support
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pip install -e ".[notebook]"
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# Everything
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pip install -e ".[all]"
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# Documentation tools
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pip install -e ".[docs]"
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```
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## Building Distribution

pyproject.toml

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[build-system]
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requires = ["setuptools>=61.0", "wheel"]
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build-backend = "setuptools.build_meta"
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[project]
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name = "comptox-python"
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version = "0.6.0"
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"pytest>=7.0",
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"pytest-cov>=4.0",
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"pytest-mock>=3.12.0",
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"pytest-timeout>=2.2.0",
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"pytest-xdist>=3.5.0",
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"black>=23.0",
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"isort>=5.12.0",
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"flake8>=6.0",
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"mypy>=1.0",
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"types-requests>=2.31.0",
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]
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notebook = [
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"jupyter>=1.0.0",
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"pandas>=2.0.0",
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"matplotlib>=3.7.0",
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]
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docs = [
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"mkdocs>=1.5.0",
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"mkdocs-material>=9.4.0",
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"mkdocstrings[python]>=0.24.0",
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]
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all = [
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"pytest>=7.0",
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"pytest-cov>=4.0",
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"black>=23.0",
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"flake8>=6.0",
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"mypy>=1.0",
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"types-requests>=2.31.0",
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"jupyter>=1.0.0",
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"pandas>=2.0.0",
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"matplotlib>=3.7.0",
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"mkdocs>=1.5.0",
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"mkdocs-material>=9.4.0",
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"mkdocstrings[python]>=0.24.0",
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]
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[project.urls]
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Homepage = "https://github.com/USEtox/PyCompTox"
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[tool.coverage.html]
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directory = "htmlcov"
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[build-system]
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requires = ["setuptools>=61.0", "wheel"]
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build-backend = "setuptools.build_meta"

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