[Bug]: Error for Isolated atoms

[chiang-yuan]

Email (Optional)

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Version

v0.3.5

Which OS(es) are you using?

• [ ] MacOS
• [ ] Windows
• [ ] Linux

What happened?

Was trying to calculate the diatomic dissociation energy curves and found chgnet could not take two isolated atoms beyond cutoff

Code snippet

from chgnet.model.dynamics import CHGNetCalculator

atoms = Atoms('HH', positions=[[0, 0, 0], [7, 0, 0]], cell=[14, 14.001, 14.002], pbc=True)
calc = CHGNetCalculator()

atoms.calc = calc

print(atoms.get_potential_energy())

Log output

IndexError: too many indices for tensor of dimension 1

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[BowenD-UCB]

solved in https://github.com/CederGroupHub/chgnet/commit/b819ef55f6dd87cc1e2b450c41cd47e5b06544e8