Sort Jij output arrays and adapt test

JuDFTteam · Nov 10, 2023 · 2e705df · 2e705df
1 parent 708d7c5
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diff --git a/aiida_kkr/tools/jij_tools.py b/aiida_kkr/tools/jij_tools.py
@@ -334,6 +334,11 @@ def parse_jij_calc_data(
  jijs_shells_x, jijs_shells_y, jijs_shells_z, shells, cell, get_sites(structure), alat, verbose=verbose
  )
 
+ # sort arrays
+ isort = np.lexsort(jijs_expanded[:, :5][:, ::-1].transpose())
+ jijs_expanded = jijs_expanded[isort]
+ positions_expanded = positions_expanded[isort]
+
  # create an auxiliary structure that contains only the sites which are used in the Jij step
  # (i.e. we drop all sites where we don't have couplings)
  struc_jij_sites, mappings_back, mu_s = get_jij_structure(structure, jijs_expanded, jij_calc)

diff --git a/tests/workflows/test_jij_wc/test_jij.npz b/tests/workflows/test_jij_wc/test_jij.npz
diff --git a/tests/workflows/test_jij_wc/test_jij_soc.npz b/tests/workflows/test_jij_wc/test_jij_soc.npz