AIMNet2ASE returns the energy as a numpy.array

[kangmg]

Hi,

Here’s a simple issue.

The result of get_potential_energy() should be a float, but it is currently returning a numpy.array.

from ase.build import molecule
from aimnet2calc import AIMNet2ASE

atoms = molecule('H2O')
atoms.calc = AIMNet2ASE(base_calc='aimnet2_wb97m_0.jpt')
e = atoms.get_potential_energy()
print(e)
# array([-2081.04087209])

It seems that .item() was missing here as well:

        self.results['energy'] = results['energy'].item()

Thank you! :)

[corinwagen]

agreed here! this upsets MyPy and causes downstream issues