diff --git a/hippynn/molecular_dynamics/md.py b/hippynn/molecular_dynamics/md.py index dab80a53..edb76b8c 100644 --- a/hippynn/molecular_dynamics/md.py +++ b/hippynn/molecular_dynamics/md.py @@ -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.