Interface to BoltzTraP2

I’ve added an FHI-AIMS backend to the BoltzTraP2 python library by Jesús Carrete Montaña.

The following guide only walks you through the installation with Anaconda on Unix or the Windows Subsystem for Linux (WSL). Installation on Windows or Mac might be difficult due to troubles with the C++-Compilers.

1. Install a C++-Compiler on your system:

   sudo apt-get update
   sudo apt-get install build-essential gdb
   whereis g++
   whereis gdb
   

2. Setup a conda environment for boltztrap2 and install the required packages:

   conda create -n boltztrap python=3.8
   conda activate boltztrap
   conda install -c conda-forge numpy scipy matplotlib spglib netcdf4 ase make cmake pytest
   

3. Download and unpack the Fastest Fourier Transform in the West, FFTW. Enter the directory where you unpacked it and run in your conda environment:

   bash configure
   make
   make install
   

   This will compile the C-subroutines. Then install the pyFFTW wrapper:

   conda install -c conda-forge pyfftw
   

4. Either clone or download and unpack BoltzTraP2 python library and run in your anaconda environment:

   python setup.py install
   

   Or follow the installation instructions via pip. This should compile the binaries for BoltzTraP2 and install the python wrappers in your environment.

5. Test the installation.

   python setup.py develop
   pytest -v tests -k AIMS
   btp2 --help