# BoltzTraP2
[](https://www.imc.tuwien.ac.at//forschungsbereich_theoretische_chemie/forschungsgruppen/prof_dr_gkh_madsen_theoretical_materials_chemistry/boltztrap/)
[](https://www.tuwien.ac.at/)
BoltzTraP2 is a modern implementation of the [smoothed Fourier interpolation algorithm](https://journals.aps.org/prb/abstract/10.1103/PhysRevB.38.2721) for electronic bands that formed the base of the original and widely used [BoltzTraP](http://www.sciencedirect.com/science/article/pii/S0010465506001305) code. One of the most typical uses of BoltzTraP is the calculation of thermoelectric transport coefficients as functions of temperature and chemical potential in the rigid-band picture. However, many other features are available, including 3D plots of Fermi surfaces based on the reconstructed bands. For more information, check out the [BoltzTraP2 article](www.example.org).
## Prerequisites
BoltzTraP2 is a Python module, with a small performance-critical portion written in C++ and [Cython](http://cython.org/). BoltzTraP2's runtime requirements are Python version 3.5 or higher, and the Python libraries [NumPy](http://www.numpy.org/), [SciPy](https://www.scipy.org/), [matplotlib](https://matplotlib.org/), [spglib](https://atztogo.github.io/spglib/), [NetCDF4](https://github.com/Unidata/netcdf4-python) and [ASE](https://wiki.fysik.dtu.dk/ase/). All of them can be easily obtained from the [Python Package Index](https://pypi.python.org/pypi) (PyPI), using tools such as pip. They may also be bundled with Python distributions aimed at scientists, like [Anaconda](https://anaconda.org/), and with a number of Linux distributions. If pip is used to install BoltzTraP2, dependencies should be resolved automatically.
If available, BoltzTraP2 will also make use of [pyFFTW](http://hgomersall.github.io/pyFFTW/) (for faster Fourier transforms), [colorama](https://github.com/tartley/colorama) (to colorize some console output) and [VTK](https://www.vtk.org/) (to generate 3D representations). Those packages are not required, but they are recommended to be able to access the full functionality of BoltzTraP2.
Furthermore, compiling BoltzTraP2 from its sources requires a C++ compiler, and the development headers and libraries for Python. Cython is **not** required for a regular compilation.
## Compiling and install BoltzTraP2
The easiest way to get BoltzTraP2 is to run:
$ pip install BoltzTraP2
This should take care of downloading and installing the dependencies as well.
Users installing from source must install the dependencies first and then run:
$ python setup.py install
from the source directory. For finer-grained control, please see the output of these commands:
$ python setup.py --help
$ python setup.py --help-commands
$ python setup.py install --help
The BoltzTraP2 installer supports
$ python setup.py develop
which install the module through a set of symbolic links to the source directory, allowing users to immediately tests the effects of their changes to the code.
## Running the tests
BoltzTraP2 comes with a comprehensive set of unit and integration tests of its core functionality. To run those, install [pytest](https://docs.pytest.org) (also available through pip), change to the source directory and use the command
$ pytest -v tests
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"description": "# BoltzTraP2\n\n[](https://www.imc.tuwien.ac.at//forschungsbereich_theoretische_chemie/forschungsgruppen/prof_dr_gkh_madsen_theoretical_materials_chemistry/boltztrap/)\n[](https://www.tuwien.ac.at/)\n\nBoltzTraP2 is a modern implementation of the [smoothed Fourier interpolation algorithm](https://journals.aps.org/prb/abstract/10.1103/PhysRevB.38.2721) for electronic bands that formed the base of the original and widely used [BoltzTraP](http://www.sciencedirect.com/science/article/pii/S0010465506001305) code. One of the most typical uses of BoltzTraP is the calculation of thermoelectric transport coefficients as functions of temperature and chemical potential in the rigid-band picture. However, many other features are available, including 3D plots of Fermi surfaces based on the reconstructed bands. For more information, check out the [BoltzTraP2 article](www.example.org).\n\n## Prerequisites\n\nBoltzTraP2 is a Python module, with a small performance-critical portion written in C++ and [Cython](http://cython.org/). BoltzTraP2's runtime requirements are Python version 3.5 or higher, and the Python libraries [NumPy](http://www.numpy.org/), [SciPy](https://www.scipy.org/), [matplotlib](https://matplotlib.org/), [spglib](https://atztogo.github.io/spglib/), [NetCDF4](https://github.com/Unidata/netcdf4-python) and [ASE](https://wiki.fysik.dtu.dk/ase/). All of them can be easily obtained from the [Python Package Index](https://pypi.python.org/pypi) (PyPI), using tools such as pip. They may also be bundled with Python distributions aimed at scientists, like [Anaconda](https://anaconda.org/), and with a number of Linux distributions. If pip is used to install BoltzTraP2, dependencies should be resolved automatically.\n\nIf available, BoltzTraP2 will also make use of [pyFFTW](http://hgomersall.github.io/pyFFTW/) (for faster Fourier transforms), [colorama](https://github.com/tartley/colorama) (to colorize some console output) and [VTK](https://www.vtk.org/) (to generate 3D representations). Those packages are not required, but they are recommended to be able to access the full functionality of BoltzTraP2.\n\nFurthermore, compiling BoltzTraP2 from its sources requires a C++ compiler, and the development headers and libraries for Python. Cython is **not** required for a regular compilation.\n\n## Compiling and install BoltzTraP2\n\nThe easiest way to get BoltzTraP2 is to run:\n\n $ pip install BoltzTraP2\n\nThis should take care of downloading and installing the dependencies as well.\n\nUsers installing from source must install the dependencies first and then run:\n\n $ python setup.py install\n\nfrom the source directory. For finer-grained control, please see the output of these commands:\n\n $ python setup.py --help\n $ python setup.py --help-commands\n $ python setup.py install --help\n\nThe BoltzTraP2 installer supports\n\n $ python setup.py develop\n\nwhich install the module through a set of symbolic links to the source directory, allowing users to immediately tests the effects of their changes to the code.\n\n## Running the tests\n\nBoltzTraP2 comes with a comprehensive set of unit and integration tests of its core functionality. To run those, install [pytest](https://docs.pytest.org) (also available through pip), change to the source directory and use the command\n\n $ pytest -v tests\n",
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