.. |logo_dftpy| image:: _static/dftpy-logo.png
   :height: 20px 
   :alt: DFTpy logo
   :class: inline-logo

.. |logo_environ| image:: _static/environ-logo.png
   :height: 20px 
   :alt: environ logo
   :class: inline-logo

.. |logo_edftpy| image:: _static/edftpy-logo.png
   :height: 20px
   :alt: eDFTpy logo
   :class: inline-logo

.. |logo_qepy| image:: _static/qepy-logo.png
   :height: 20px
   :alt: QEpy logo
   :class: inline-logo

.. |logo_MBX| image:: _static/MBX-logo.png
   :height: 20px
   :alt: MBX logo
   :class: inline-logo

.. |logo_qmlearn| image:: _static/qmlearn-logo.png
   :height: 20px
   :alt: QMLearn logo
   :class: inline-logo


Software
========

Q-MS teams develop software for first principles multiscale modeling based on continuum embedding and density embedding. The main code bases are :

.. list-table::
   :widths: 6 16 50
   :header-rows: 1
   :align: left

   * - 
     - Code
     - What it does
   * - |logo_dftpy|
     - `DFTpy <http://dftpy.rutgers.edu/>`_
     - DFTpy is an orbital-free Density Functional Theory code based on a plane-wave expansion of the electron density entirely coded in Python.
   * - |logo_environ|
     - `Environ <http://www.quantum-environ.org/>`_
     - A module to handle environment effects in first-principles condensed-matter simulations
   * - |logo_edftpy|
     - `eDFTpy <http://edftpy.rutgers.edu/>`_
     - eDFTpy combines Kohn–Sham DFT and orbital-free DFT in an embedding framework that distills the best of both worlds.
   * - |logo_qepy|
     - `QEpy <https://qepy.rutgers.edu/>`_
     - QEpy turns Quantum ESPRESSO (QE) into a Python DFT engine for nonstandard workflows.
   * - |logo_MBX|
     - `MBX <https://mbxsimulations.com/>`_
     - MBX is a C++ library that provides an interface for molecular dynamics (MD) drivers, such as LAMMPS and i-PI, to perform classical and path-integral molecular dynamics simulations using data-driven many-body potential energy functions (PEFs)
   * - |logo_qmlearn|
     - `QMLearn <https://qmlearn.rutgers.edu/>`_
     - Quantum Machine Learning by learning one-body reduced density matrices in the AO basis.





.. toctree::
   :maxdepth: 1
   :hidden:

   dftpy
   environ 
   edftpy
   QEpy <qepy>
   MBX
   QMLearn <qmlearn>