motep evaluate

This command calculates energies, forces, and stresses for the configurations written in configurations.initial using potentials.final. The evaluated energies, forces, stresses are written in configurations.final.

Usage

motep evaluate motep.evaluate.toml

motep.evaluate.toml

[configurations]
initial = 'initial.cfg'  # {'.cfg', '.xyz'}
final = 'final.cfg'  # {'.cfg', '.xyz'}

[potentials]
final = 'final.mtp'