Update symmetry databases with spglib

Liozou · Apr 23, 2024 · 21e4f69 · 21e4f69
1 parent 7f5f3ca
commit 21e4f69
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Showing 3 changed files with 280 additions and 148 deletions.
diff --git a/src/io.jl b/src/io.jl
@@ -121,7 +121,7 @@ function export_cgd(file, pge::PeriodicGraphEmbedding{N}, name=basename(splitext
         lengths = Float64.(_lengths)
         angles = Float64.(_angles)
         print(f, "  GROUP\t\"")
-        print(f, RAW_SYMMETRY_DATA[pge.cell.hall][4])
+        print(f, replace(get_spacegroup_type(pge.cell.hall).international, ' '=>"", '_'=>""))
         println(f, "\"")
         print(f, "  CELL\t")
         join(f, lengths[1:min(3,N)], ' ')