Commit 18613d6
fix restart trajectory for
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'])
DeepModeling
`
This PR repaired this question.
---------
Signed-off-by: kiwi <46419582+wankiwi@users.noreply.github.com>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>merge_traj (#1111)1 parent 1aafd33 commit 18613d6
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