Installation and Setup¶
Before using aiida-tbextraction
, you will need to install it and set up the required codes in AiiDA. This section will guide you through this process.
Installation¶
First, you need to install AiiDA. If you haven’t done so already, please follow the instructions in the AiiDA documentation. Note that you need at least version 1.0 of AiiDA to run aiida-tbextraction
.
Once AiiDA is set up, you can install the plugin with
python -m pip install aiida-tbextraction
where python
should be the interpreter for which you installed AiiDA.
Setup¶
Next, we need to install and set up the codes that aiida-tbextraction
uses. Specifically, you will need
symmetry-representation (only if you want to symmetrize the model)
Quantum ESPRESSO, or another DFT code (currently only QE is natively supported)
The packages tbmodels
, bands-inspect
and symmetry-representation
are Python 3 codes. As such, you can install them with
python3 -m pip install tbmodels bands-inspect symmetry-representation
This will install the command-line tools tbmodels
, bands-inspect
and symmetry-repr
. To add these codes to AiiDA, you can use the verdi code setup
command. The absolute path to the command-line tools can be found with which
, for example
which tbmodels
Make sure to add unset PYTHONPATH
as a “prepend text” for the code. Otherwise, the PYTHONPATH
used by AiiDA will interfere with these tools. Since the calls to these codes are relatively quick, it usually makes sense to install them on your local computer instead of a separate compute cluster.
For Wannier90 and the DFT code, you should follow the regular install instructions for compiling the code, and then set them up in AiiDA with verdi code setup
.
Once you have these codes set up, you’re ready to create some tight-binding models!