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msbentley / liggghts-utils

Various utilities for post-processing LIGGGHTS (www.liggghts.com) data files
MIT License
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how to run? #1

Open horation opened 2 years ago

horation commented 2 years ago

Hi Mr Bentley. I try to run your file-dump2force.py. And I write the order "python3 dump2force.py dump6550000.prop_cforce". But I got an error-------- if forcedata.snaps[fileindex].natoms !=0 and len(forcedata.snaps[0].atoms[0]) < 12: IndexError: list index out of range

How to resolve it? Please!

msbentley commented 1 year ago

Hi @horation what are you outputting to your dump files? As mentioned in the code, there is an implicit assumption about what you are dumping:

# default data are stored as pos1 (3) pos2 (3) id1 id2 periodic_flag 
# force (3) -> 12 columns