Quick Install

kALDo supports Python version 3.10 or higher.

Installations and package dependencies are handled by uv, please refer to the manual when needed.

We recommend creating a new environment with Python 3.13.

uv venv ~/kaldo --python 3.13

and enable the environment

source ~/kaldo/bin/activate

kALDo installation can be done using uv

uv pip install kaldo

Installing directly from GitHub

You can also install the latest version of kALDo directly from the repository

uv venv ~/kaldo --python 3.13
source ~/kaldo/bin/activate
uv pip install git+https://github.com/nanotheorygroup/kaldo

Development mode

The best way to run examples, tests and to develop kaldo is to follow the quick install procedure, and add the following extra steps.

uv pip uninstall kaldo
mkdir ~/development
cd ~/development
git clone https://github.com/nanotheorygroup/kaldo
uv pip install -e ~/development/kaldo

If you followed the steps in the quickstart and then uninstall kaldo, you will have all the dependencies correctly installed. The next lines are pulling the repo from Github and installing it in editable mode, so any changes you make to the source code take effect immediately without needing to modify the PYTHONPATH.

Examples Repository

A comprehensive examples repository is available with detailed workflows for various materials:

Repository: https://github.com/nanotheorygroup/kaldo-examples

Examples include:

  • Si, Ge, SiC, GaAs, MgO, AlN thermal conductivity

  • DFT with DFPT/D3Q workflows

  • Empirical potentials via LAMMPS

  • Machine-learned potentials (MatterSim, ORB, NEP, ACE)

Docker

A Docker image with all dependencies pre-installed is available:

docker pull gbarbalinardo/kaldo:latest