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parse_lammps_dumps
Python 3.9.17
Pymatgen 2024.3.1
Linux HPC
When using pymatgen.io.lammps.outputs.parse_lammps_dumps function to read a dump output, it incorrectly puts out an error on some dump files:
pymatgen.io.lammps.outputs.parse_lammps_dumps
ParserError: Error tokenizing data. C error: Expected 20 fields in line 62686, saw 21
Correct behavior of this function returns a list of LammpsDump objects corresponding to each snapshot in Lammps simulation.
snapshots = [d for d in parse_lammps_dumps(path_to_dump_file)]
files are too large to upload to github, so they are uploaded to google drive.
To replicate the error, use dump.data_shock_chunk_-30.0. To replicate a successful run, use dump.data_shock_chunk_-5.0.
dump.data_shock_chunk_-30.0
dump.data_shock_chunk_-5.0
The text was updated successfully, but these errors were encountered:
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Python version
Python 3.9.17
Pymatgen version
Pymatgen 2024.3.1
Operating system version
Linux HPC
Current behavior
When using
pymatgen.io.lammps.outputs.parse_lammps_dumps
function to read a dump output, it incorrectly puts out an error on some dump files:ParserError: Error tokenizing data. C error: Expected 20 fields in line 62686, saw 21
Expected Behavior
Correct behavior of this function returns a list of LammpsDump objects corresponding to each snapshot in Lammps simulation.
Minimal example
Relevant files to reproduce this bug
files are too large to upload to github, so they are uploaded to google drive.
To replicate the error, use
dump.data_shock_chunk_-30.0
.To replicate a successful run, use
dump.data_shock_chunk_-5.0
.The text was updated successfully, but these errors were encountered: