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[Code scan] POSCAR utilities drop standard unlabeled coordinate lines #142
Problem regulate_poscar() and sort_poscar() infer each coordinate line's element from the last token of the coordinate line. Normal POSCAR coordinate lines usually do not include element labels, because species and counts are already in the header. For those standard files, the utilities can drop all positions while still writing a header.
Reproduction
Use a POSCAR with species O H O, counts 1 2 1, and four unlabeled Direct coordinate lines. The output should retain four positions, but the current filtering expects the last coordinate token to be an element name.
Expected result
The utilities should derive element ownership from the header counts, or clearly require and validate labeled coordinate lines.
Activity