In order to minimize the number of external packages needed, it is probably best to modify calculator.py so that numpy is not used. To do this, you would want to take positions, a flattened list of position values, and modify it into a format that is compatible with the ase.Atoms() position attribute.
In order to minimize the number of external packages needed, it is probably best to modify calculator.py so that numpy is not used. To do this, you would want to take positions, a flattened list of position values, and modify it into a format that is compatible with the ase.Atoms() position attribute.