Nanoworks
=========

**Nanoworks** is a unified, high-level Python interface for conducting Density Functional Theory (DFT), Molecular Dynamics (MD), and Machine Learning (ML) potential calculations.

It acts as a wrapper and orchestrator for several powerful scientific libraries, making advanced materials simulation accessible through simple command-line tools.

.. important::

    **gpaw-tools** has evolved and is now called **Nanoworks**!

    The **gpaw-tools** project began as a script that utilized only ASE and GPAW. Over the course of four years, it evolved into a comprehensive suite leveraging multiple libraries, including ASAP3, Phonopy, Elastic, OpenKIM, and now modern Machine Learning Potentials (MACE, CHGNet, SevenNet).

Core Modules
------------

Nanoworks simplifies complex simulation workflows by providing three specialized solvers:

*   **dftsolve**: A robust driver for DFT calculations (PW/LCAO) via GPAW. It handles structure optimization, equations of state, elastic tensors, spin-polarized DOS/Band structure, electron densities, phonon calculations, and optical properties (RPA/BSE).
*   **mdsolve**: A fast solver for molecular dynamics and geometric optimization using interatomic potentials via ASAP3 and OpenKIM.
*   **mlsolve**: A next-generation solver leveraging machine learning force fields (MACE, CHGNet, SevenNet) for efficient, high-accuracy simulations.

Documentation
-------------

.. toctree::
   :maxdepth: 2
   :caption: Getting Started

   installation
   usage

.. toctree::
   :maxdepth: 2
   :caption: Reference

   input_file_keywords

.. toctree::
   :maxdepth: 1
   :caption: Project Info

   about
   contributing
   code_of_conduct
   release_notes
   license

Indices and tables
==================

* :ref:`genindex`
* :ref:`modindex`
* :ref:`search`