Priroda ASE interface

The interface code (interface.py) communicates with Priroda to use it as an ASE calculator for the force engine i-PI.

Installation

conda create --name ipi
conda activate ipi
conda install python=3.12
pip install ipi==3.0 ase==3.23

Execution

To execute this, you have to run the engine in one terminal

conda activate ipi
i-pi input.xml

and the driver in another

conda activate ipi
./run.py

• input.xml defines all the variables needed to run the dynamics including the path to the initial geometry (here init.xyz)
• init.xyz defines the initial geometry and the cell size (keep the units Å)