AGAT:
AGAT Tutorial:
中文手册:
AGAT API:
OTHER:
Modified object to fit the Torch tensor calculation.
Note
Replace return np.linalg.norm(forces, axis=1).max() < fmax with return torch.linalg.norm(forces, dim=1).max() < fmax
return np.linalg.norm(forces, axis=1).max() < fmax
return torch.linalg.norm(forces, dim=1).max() < fmax