Python API for the extended tight binding program

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This repository hosts the Python API for the extended tight binding (xtb) program.

Warning :warning: : xtb-python is no longer in active development. We recommend using tblite <https://github.com/tblite/tblite>_ instead.

The idea of this project is to provide the xtb API for Python without requiring an additional xtb installation.

Installation

Depending on what you plan to do with xtb-python there are two recommended ways to install.

• If you plan to use this project in your workflows, follow the Conda Installation section.
• If you plan to develop on this project, proceed with the Build from Source section.

For more details visit the documentation <https://xtb-python.readthedocs.io/en/latest/installation.html>_.

Conda Installation

Installing ``xtb-python`` from the ``conda-forge`` channel can be achieved by adding ``conda-forge`` to your channels with:

.. code::

   conda config --add channels conda-forge

Once the ``conda-forge`` channel has been enabled, ``xtb-python`` can be installed with:

.. code::

   conda install xtb-python

It is possible to list all of the versions of ``xtb-python`` available on your platform with:

.. code::

   conda search xtb-python --channel conda-forge


Build from Source
~~~~~~~~~~~~~~~~~

The project is build with meson, the exact dependencies are defined by the ``xtb``
project, in summary it requires a Fortran and a C compiler as well as a
linear algebra backend. Make yourself familiar with building ``xtb`` first!

Additionally this project requires a development version of Python installed.
Also ensure that you have the ``numpy`` and ``cffi`` packages installed,
configure the build of the extension with.

All steps to build the project are automated using

.. code::

   pip install .

To pass options to the meson build of xtb use ``--config-setting setup-args="-Dxtb-6.5.1:la_backend=openblas"`` to set for example the linear algebra backend to OpenBLAS.


Contributing
------------

Contributions to this open source project are very welcome. Before starting,
review our `contributing guidelines <CONTRIBUTING.rst>`_ first, please.


License
-------

``xtb-python`` is free software: you can redistribute it and/or modify it under
the terms of the GNU Lesser General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.

``xtb-python`` is distributed in the hope that it will be useful,
but without any warranty; without even the implied warranty of
merchantability or fitness for a particular purpose.  See the
GNU Lesser General Public License for more details.