Fix BatchedGraph.from_graphs RuntimeError from mismatching dtypes#95
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Fix BatchedGraph.from_graphs RuntimeError from mismatching dtypes#95
BatchedGraph.from_graphs RuntimeError from mismatching dtypes#95Conversation
….0" in chgnet.load()
… the same dtype, but got: float != double
ase/optimize/fire.py", line 54, in __init__
Optimizer.__init__(self, atoms, restart, logfile, trajectory,
ase/optimize/optimize.py", line 234, in __init__
self.set_force_consistent()
ase/optimize/optimize.py", line 325, in set_force_consistent
self.atoms.get_potential_energy(force_consistent=True)
ase/atoms.py", line 728, in get_potential_energy
energy = self._calc.get_potential_energy(
...
lattice = graph.lattice @ (torch.eye(3).to(strain.device) + strain)
~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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