Python API for the extended tight binding program
This repository hosts the Python API for the extended tight binding (xtb) program.
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:
conda config --add channels conda-forge
Once the conda-forge channel has been enabled, xtb-python can be installed with:
conda install xtb-python
It is possible to list all of the versions of xtb-python available on your platform with:
conda search xtb-python --channel conda-forge
Build from Source
When building this project from source, make sure to initialize the git submodules with
git submodule update --init
The project is built 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!
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:
meson setup build --prefix=$PWD ninja -C build install -v
By default, the build will use 'python3'.
If you have several versions of Python installed, you can point meson
to the correct one using the -Dpy=<version> option.
This will create the CFFI extension _libxtb and place it in the xtb
directory.
In case meson fails to configure or build, check the options for -Dla_backend
and -Dopenmp which are passed to the xtb subproject.
For more information on the build with meson, follow the guide in the xtb
repository here.
After creating the _libxtb extension, the Python module can be installed
as usual with
pip install -e .
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.