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Problem dump.get_dumpbox() always reads a third value from each BOX BOUNDS line as a tilt factor. Standard orthogonal LAMMPS dump boxes use only lo hi per axis, so this parser raises IndexError for valid dump files.
Source: Codex global repository scan of deepmodeling/dpti at commit b719828.
Project: DeepModeling Agent Code Scan
Problem
dump.get_dumpbox()always reads a third value from each BOX BOUNDS line as a tilt factor. Standard orthogonal LAMMPS dump boxes use onlylo hiper axis, so this parser raisesIndexErrorfor valid dump files.Code references
dpti/dpti/lib/dump.py
Line 67 in b719828
dpti/dpti/lib/dump.py
Line 72 in b719828
dpti/dpti/lib/dump.py
Line 75 in b719828
Reproduction
Parse a dump block with:
Expected result
Orthogonal boxes should parse with zero tilt factors instead of crashing.