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[BUG] Dpdata failed to process `abacus/md` (the `develop` branch of `abacus`)

#949OpenZhouXY-PKU 创建于 2026-03-12
bugdpdataabacus
Z
ZhouXY-PKUcommented
### Bug summary The energy keyword in `running_md.log` have changed from `final_etot_is` to `#TOTAL ENERGY#` in the `develop` branch of `abacus`, so `dpdata/abacus/md.py` cannot process the log files successfully. ### dpdata Version 1.0.1 ### Input Files, Running Commands, Error Log, etc. sys = dpdata.LabeledSystem("../",fmt="abacus/pw/md") File "/home/dpdata/abacus/md.py", line 188, in get_frame energy = get_energy(outlines, ndump, dump_freq) File "/home/dpdata/abacus/md.py", line 150, in get_energy assert ndump == len(energy), ( AssertionError: Number of total energies in running_md.log = 0. Number of frames in MD_dump = 20. Please check. ### Steps to Reproduce Just use a `running_md.log` of `develop` branch of abacus to reproduce. ### Further Information, Files, and Links _No response_
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