Fix spglib compatability

hackingmaterials · Jul 23, 2024 · c830e09 · c830e09
1 parent 96a7727
commit c830e09
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Showing 2 changed files with 7 additions and 2 deletions.
diff --git a/amset/electronic_structure/kpoints.py b/amset/electronic_structure/kpoints.py
@@ -115,12 +115,17 @@ def get_kpoints_tetrahedral(
         kpoint_mesh = get_kpoint_mesh(structure, kpoint_mesh)
 
     atoms = AseAtomsAdaptor().get_atoms(structure)
+    cell = (
+        np.array(atoms.get_cell().T, dtype="double", order="C"),  # lattice
+        np.array(atoms.get_scaled_positions(), dtype="double", order="C"),  # positions
+        np.array(atoms.get_atomic_numbers(), dtype="intc"),  # numbers
+    )
 
     if not symprec:
         symprec = 1e-8
 
     grid_mapping, grid_address = spglib.get_ir_reciprocal_mesh(
-        kpoint_mesh, atoms, symprec=symprec, is_time_reversal=time_reversal_symmetry
+        kpoint_mesh, cell, symprec=symprec, is_time_reversal=time_reversal_symmetry
     )
     full_kpoints = grid_address / kpoint_mesh
 

diff --git a/requirements.txt b/requirements.txt
@@ -6,7 +6,7 @@ BoltzTraP2==24.1.1
 tqdm==4.66.4
 tabulate==0.9.0
 memory_profiler==0.61.0
-spglib==2.2.0
+spglib==2.5.0
 click==8.1.7
 sumo==2.3.8
 h5py==3.11.0