fix restart trajectory for merge_traj
#1111
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Signed-off-by: kiwi <46419582+wankiwi@users.noreply.github.com>
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@HuangJiameng could you review this PR? |
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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HuangJiameng
approved these changes
Jan 29, 2023
HuangJiameng
approved these changes
Jan 29, 2023
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When turning on the merge_traj function, if the procedure is interrupted in the run_model_devi stage, the old trajectory file will be overwritten after it is rerun. The incomplete trajectory file will cause the following error in the next post_model_devi stage:
.../site-packages/dpdata/lammps/dump.py:176: VisibleDeprecationWarning: Creating an ndarray from ragged nested sequences (which is a list-or-tuple of lists-or-tuples-or ndarrays with different lengths or shapes) is deprecated. If you meant to do this, you must specify 'dtype=object' when creating the ndarray. system['coords'] = np.array(system['coords']) DeepModelingThis PR repaired this question.