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Merged
qzheng75 merged 1 commit into from
Jan 22, 2024
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Merged

Update ase_utils.py #60

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10 changes: 5 additions & 5 deletions matdeeplearn/common/ase_utils.py
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Original file line number Diff line number Diff line change
Expand Up @@ -99,9 +99,9 @@ def calculate(self, atoms: Atoms, properties=implemented_properties, system_chan
forces = torch.stack([entry["pos_grad"] for entry in out_list]).mean(dim=0)
stresses = torch.stack([entry["cell_grad"] for entry in out_list]).mean(dim=0)

self.results['energy'] = energy.detach().cpu().numpy()
self.results['forces'] = forces.detach().cpu().numpy()
self.results['stress'] = stresses.squeeze().detach().cpu().numpy()
self.results['energy'] = energy.detach().cpu().numpy().squeeze()
self.results['forces'] = forces.detach().cpu().numpy().squeeze()
self.results['stress'] = stresses.squeeze().detach().cpu().numpy().squeeze()

@staticmethod
def data_to_atoms_list(data: Data) -> List[Atoms]:
Expand Down Expand Up @@ -148,7 +148,7 @@ def _load_model(config: dict, rank: str) -> List[BaseModel]:
model_config = config['model']

model_list = []
model_name = 'matdeeplearn.models.' + model_config["name"]
model_name = model_config["name"]
logging.info(f'MDLCalculator: setting up {model_name} for calculation')
# Obtain node, edge, and output dimensions for model initialization
for _ in range(model_config["model_ensemble"]):
Expand Down Expand Up @@ -181,4 +181,4 @@ def _load_model(config: dict, rank: str) -> List[BaseModel]:
except ValueError:
logging.warning(f"MDLCalculator: No checkpoint.pt file is found for model No.{i+1}, and an untrained model is used for prediction.")

return model_list
return model_list