https://github.com/grimme-lab/xtb-python
Python API for the extended tight binding program package
https://github.com/grimme-lab/xtb-python
computational-chemistry quantum-chemistry tight-binding
Last synced: 6 months ago
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Python API for the extended tight binding program package
- Host: GitHub
- URL: https://github.com/grimme-lab/xtb-python
- Owner: grimme-lab
- License: lgpl-3.0
- Created: 2020-05-22T15:20:49.000Z (over 5 years ago)
- Default Branch: main
- Last Pushed: 2024-04-10T04:25:39.000Z (over 1 year ago)
- Last Synced: 2024-04-25T23:00:34.129Z (over 1 year ago)
- Topics: computational-chemistry, quantum-chemistry, tight-binding
- Language: Python
- Homepage: https://xtb-python.readthedocs.io
- Size: 125 KB
- Stars: 92
- Watchers: 5
- Forks: 29
- Open Issues: 34
-
Metadata Files:
- Readme: README.rst
- Contributing: CONTRIBUTING.rst
- License: COPYING
Awesome Lists containing this project
README
Python API for the extended tight binding program
=================================================
.. image:: https://img.shields.io/conda/vn/conda-forge/xtb-python.svg
:alt: Conda Version
:target: https://anaconda.org/conda-forge/xtb-python
.. image:: https://img.shields.io/github/license/grimme-lab/xtb-python
:alt: License
:target: COPYING.LESSER
.. image:: https://readthedocs.org/projects/xtb-python/badge/?version=latest
:alt: Documentation Status
:target: https://xtb-python.readthedocs.io/en/latest/?badge=latest
.. image:: https://img.shields.io/lgtm/grade/python/g/grimme-lab/xtb-python.svg
:alt: LGTM
:target: https://lgtm.com/projects/g/grimme-lab/xtb-python/context:python
.. image:: https://codecov.io/gh/grimme-lab/xtb-python/branch/main/graph/badge.svg
:alt: Codecov
:target: https://codecov.io/gh/grimme-lab/xtb-python
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 `_ 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 `_.
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 `_ 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.