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pyphyschemtools documentation
=============================

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   :alt: pyPCtools banner
   :align: center
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    <br>

Welcome to **pyphyschemtools**. This documentation combines computational tools with scientific theoretical reviews to support your chemical and physical chemistry workflows.

The package provides a versatile ecosystem for researchers:

* **Python "API of APIs"**: High-level wrappers that unify various libraries (like ``mendeleev``, ``scipy``, and ``rdkit``) into a simplified, consistent interface for Python scripts and Jupyter Notebooks. See the **Docs and Theory** section below, as well as the **Interactive Examples** and the **API Reference**.
* **CLI Tools**: A robust set of command-line utilities for rapid post-processing and job management in VASP and Gaussian environments. For more details on computational workflows and tool usage, please see the :doc:`theoryDocs/QuantumChemCorner`.

.. toctree::
   :maxdepth: 2
   :caption: 📚 Docs and Theory

   theoryDocs/Cheminformatics
   theoryDocs/Chem3D
   theoryDocs/Kinetics
   theoryDocs/Nano
   theoryDocs/OrgaChem
   theoryDocs/PeriodicTable
   theoryDocs/Spectro
   theoryDocs/Units
   theoryDocs/Misc

.. toctree::
   :maxdepth: 2
   :caption: 🐍 Python Environment Management

   theoryDocs/pipManagement

.. toctree::
   :maxdepth: 2
   :caption: 🚀 Interactive Examples

   Examples (Google Colab) <https://colab.research.google.com/github/rpoteau/pyphyschemtools/blob/main/Examples_pyPCT.ipynb> 

.. toctree::
   :maxdepth: 2
   :caption: ⚛️ Quantum Chemistry Corner

   theoryDocs/QuantumChemCorner

.. toctree::
   :maxdepth: 2
   :caption: 🛠️ API Reference (Technical)

   modules