up spglib (#903)

JuliaMolSim · Nov 10, 2023 · 4f3354b · 4f3354b
1 parent 81f9c39
commit 4f3354b
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Showing 3 changed files with 4 additions and 3 deletions.
diff --git a/Project.toml b/Project.toml
@@ -87,7 +87,7 @@ Requires = "1"
 Roots = "2"
 SparseArrays = "1"
 SpecialFunctions = "2"
-Spglib = "=0.8.4"
+Spglib = "0.8.5"
 StaticArrays = "1"
 Statistics = "1"
 TimerOutputs = "0.5.12"

diff --git a/src/postprocess/dos.jl b/src/postprocess/dos.jl
@@ -4,8 +4,9 @@
 # N(ε) = sum_n f_n = sum_n f((εn-ε)/temperature)
 # DOS (density of states)
 # D(ε) = N'(ε)
+#
 # LDOS (local density of states)
-# LD = sum_n f_n |ψn|^2
+# LD(ε) = sum_n f_n' |ψn|^2 = sum_n δ(ε - ε_n) |ψn|^2
 
 """
 Total density of states at energy ε

diff --git a/src/symmetry.jl b/src/symmetry.jl
@@ -66,7 +66,7 @@ end
 
 # Temporary workaround until Spglib.jl exports this function
 function spglib_get_symmetry_with_collinear_spin(cell::Spglib.SpglibCell, symprec=1e-5)
-    lattice, positions, atoms, spins = Spglib._expand_cell(cell)
+    lattice, positions, atoms, spins = Spglib._unwrap_convert(cell)
     num_atom = length(cell.magmoms)
     # See https://github.com/spglib/spglib/blob/42527b0/python/spglib/spglib.py#L270
     max_size = 96num_atom  # 96 = 48 × 2 since we have spins