[Spglib-users] Segfault with out-of-box fractional co-ordinates

[Keith R. <kr...@gm...>]

Hi,

I have a case where "spg_get_multiplicity" segfaults if the fractional 
co-ordinates of atoms are outside the primitive cell.

The attached testcase segfaults and gives a valgrind traceback of:


==7780== Invalid read of size 8
==7780==    at 0x4E459FC: get_operations (symmetry.c:247)
==7780==    by 0x4E418AA: search_spacegroup (spacegroup.c:293)
==7780==    by 0x4E42494: spa_get_spacegroup (spacegroup.c:224)
==7780==    by 0x4E42B65: get_dataset (spglib.c:811)
==7780==    by 0x4E437B6: get_multiplicity (spglib.c:1016)
==7780==    by 0x4E437B6: spg_get_multiplicity (spglib.c:331)
==7780==    by 0x4012F5: test_spg_get_multiplicity_1 (in 
/home/kr/CASTEP/BUGS/Chris_Symmetry_Cmca/out-of-cell)
==7780==    by 0x4009BA: main (in 
/home/kr/CASTEP/BUGS/Chris_Symmetry_Cmca/out-of-cell)
==7780==  Address 0x0 is not stack'd, malloc'd or (recently) free'd

Keith Refson