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fix bug with saving batched MD results #109

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merged 1 commit into from
Oct 17, 2024
Merged

fix bug with saving batched MD results #109

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8 changes: 4 additions & 4 deletions hippynn/molecular_dynamics/md.py
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Original file line number Diff line number Diff line change
Expand Up @@ -458,14 +458,14 @@ def _update_data(self, model_outputs: dict):
for variable in self.variables:
for key, value in variable.data.items():
try:
self._data[f"{variable.name}_{key}"].append(value.cpu().detach()[0])
self._data[f"{variable.name}_{key}"].append(value.cpu().detach())
except KeyError:
self._data[f"{variable.name}_{key}"] = [value.cpu().detach()[0]]
self._data[f"{variable.name}_{key}"] = [value.cpu().detach()]
for key, value in model_outputs.items():
try:
self._data[f"output_{key}"].append(value.cpu().detach()[0])
self._data[f"output_{key}"].append(value.cpu().detach())
except KeyError:
self._data[f"output_{key}"] = [value.cpu().detach()[0]]
self._data[f"output_{key}"] = [value.cpu().detach()]

def run(self, dt: float, n_steps: int, record_every: Optional[int] = None):
"""Run `n_steps` of MD algorithm.
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