Installation

As a software package, MALA consists of three parts:

  1. The actual Python package mala, which this documentation accompanies

  2. The Quantum ESPRESSO (QE) code, which is used by MALA to post-process the LDOS into total free energies (via the so called “total energy module”)

  3. The LAMMPS code, which is used by MALA to encode atomic structures on the real-space grid (optional, but highly recommended!)

All three parts require separate installations. The most important one is the first one, i.e., the Python library, and you can access a lot of MALA functionalities by just installing the MALA Python library, especially when working with precalculated input and output data (e.g. for model training).

For access to all feature, you will have to furthermore install the QE code. The calculations performed by LAMMPS are also implemented in the python part of MALA. For small test calculations and development tasks, you therefore do not need LAMMPS. For realistic simulations the python implementation is not efficient enough, and you have to use LAMMPS.

The installation has been tested on Linux (Ubuntu/CentOS), Windows and macOS. The individual installation steps are given in: