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added sorting of trajectories according to stepid #218

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added sorting of trajectories according to stepid #218

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added sorting of trajectories according to stepid
cpignedoli Sep 10, 2024
1989272
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Sep 10, 2024
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13 changes: 12 additions & 1 deletion aiida_cp2k/utils/datatype_helpers.py
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Original file line number Diff line number Diff line change
Expand Up @@ -434,10 +434,21 @@ def _merge_trajectories_into_dictionary(*trajectories, unique_stepids=False):
)
final_trajectory_dict[array_name] = merged_array

# reorder arrays to have the same order as in the original whole trajectory
try:
stepids = final_trajectory_dict["stepids"]
except KeyError:
stepids = np.concatenate([traj.get_stepids() for traj in trajectories], axis=0)
sorted_indices = np.argsort(stepids)
for array_name in array_names:
final_trajectory_dict[array_name] = final_trajectory_dict[array_name][
sorted_indices
]

# If unique_stepids is True, we only keep the unique stepids.
# The other arrays are then also reduced to the unique stepids.
if unique_stepids:
stepids = np.concatenate([traj.get_stepids() for traj in trajectories], axis=0)
# stepids = np.concatenate([traj.get_stepids() for traj in trajectories], axis=0)
final_trajectory_dict["stepids"], unique_indices = np.unique(
stepids, return_index=True
)
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