fix(core): use attribute interface for spglib

minyez · Sep 10, 2024 · bece4fd · bece4fd
1 parent 89a21b7
commit bece4fd
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Showing 2 changed files with 9 additions and 9 deletions.
diff --git a/mushroom/core/crystutils.py b/mushroom/core/crystutils.py
@@ -330,28 +330,28 @@ def display_symmetry_info(latt, posi, atms, n_sym_cols: int = 4):
     atms_uniq = list(set(atms))
     atms_spglib = [atms_uniq.index(x) for x in atms]
     ds = spglib.get_symmetry_dataset((latt, posi, atms_spglib))
-    spg_number = ds["number"]
+    spg_number = ds.number
     if spg_number in SPGNUMBER2NAME:
-        info_spacegroup = "{} (#{}, {})".format(ds["international"], spg_number, SPGNUMBER2NAME[spg_number])
+        info_spacegroup = "{} (#{}, {})".format(ds.international, spg_number, SPGNUMBER2NAME[spg_number])
     else:
-        info_spacegroup = "{} (#{})".format(ds["international"], spg_number)
+        info_spacegroup = "{} (#{})".format(ds.international, spg_number)
     print("Space group:", info_spacegroup)
-    print("Point group:", ds["pointgroup"])
-    print("Hall: {} (#{})".format(ds["hall"], ds["hall_number"]))
+    print("Point group:", ds.pointgroup)
+    print("Hall: {} (#{})".format(ds.hall, ds.hall_number))
     print("Symmetry operations")
     fmtstr = "{:2s} {:2d} {:2d} {:2d} | {:.2f}"
     rowsep = "-" * 18
     rowsep = (rowsep + "  ") * (n_sym_cols - 1) + rowsep
     print(rowsep)
-    nsyms = len(ds["rotations"])
+    nsyms = len(ds.rotations)
     nrows = nsyms // n_sym_cols + int(nsyms % n_sym_cols != 0)
 
     def p(*s):
         print(*s, sep="  ")
 
     for irow in range(nrows):
-        rots = ds["rotations"][irow * n_sym_cols:(irow + 1) * n_sym_cols]
-        trans = ds["translations"][irow * n_sym_cols:(irow + 1) * n_sym_cols]
+        rots = ds.rotations[irow * n_sym_cols:(irow + 1) * n_sym_cols]
+        trans = ds.translations[irow * n_sym_cols:(irow + 1) * n_sym_cols]
         p(*[fmtstr.format("", *rot[0, :], tran[0])
             for rot, tran in zip(rots, trans)])
         p(*[fmtstr.format(str(i + 1 + irow * n_sym_cols), *rot[1, :], tran[1])

diff --git a/mushroom/core/test/test_crystutils.py b/mushroom/core/test/test_crystutils.py
@@ -110,7 +110,6 @@ def test_get_density(self):
         self.assertAlmostEqual(density_m, 0.001008e27 / NAV)
 
 
-
 class test_symmetry_related(ut.TestCase):
 
     def test_display_symmetry_info(self):
@@ -127,5 +126,6 @@ def test_display_symmetry_info(self):
         atms = [11, 17]
         display_symmetry_info(latt, posi, atms)
 
+
 if __name__ == "__main__":
     ut.main()