ArcaNN Requirements

Installation Requirements

To install and run the software, ensure the following dependencies are installed:

• Python: >= 3.10
• Pip: >= 21.3
• Setuptools: >= 60.0
• Wheel: >= 0.37
• NumPy: >= 1.22

External Programs for Trajectories/Structures Manipulation

ArcaNN requires the following external programs for manipulating trajectories and structures:

• VMD: >= 1.9.3
• Atomsk: >= b0.12.2

Supported Programs by Workflow Step

Different steps in the workflow are supported by specific programs:

• DeePMD-kit: >= 2.0 (Used in training and testing steps)
• LAMMPS: Must be compatible with DeePMD-kit (Used in exploration)
• i-PI: Must be compatible with DeePMD-kit (Used in exploration)
• PLUMED: Must be compatible with DeePMD-kit (Used in exploration)
• CP2K: >= 6.1 (Used in the labeling step)