When reading cp2k aimd outputs from restarted files, dpdata goes error with "AssertionError: (array([], dtype=float32), array([], dtype=float32), 'There may be errors in the file')"
Because with a start of cp2k aimd run, the initialized step (0th) was writen both in xyz and log files, but with a restart from former aimd runs, the initialized step was not written in xyz file.
dpdata failed to match the first energy in log and xyz file from a restarted aimd run.
When reading cp2k aimd outputs from restarted files, dpdata goes error with "AssertionError: (array([], dtype=float32), array([], dtype=float32), 'There may be errors in the file')"
Because with a start of cp2k aimd run, the initialized step (0th) was writen both in xyz and log files, but with a restart from former aimd runs, the initialized step was not written in xyz file.
dpdata failed to match the first energy in log and xyz file from a restarted aimd run.