Merge remote-tracking branch 'origin/master'

# Conflicts: # pydefect/__init__.py # pydefect/util/mp_tools.py
kumagai-group · Mar 27, 2024 · 847754b · 847754b
2 parents d89000e + 1c1048e
commit 847754b
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diff --git a/pydefect/cli/vasp/make_composition_energies_from_mp.py b/pydefect/cli/vasp/make_composition_energies_from_mp.py
@@ -35,10 +35,10 @@ def make_composition_energies_from_mp(elements: List[str],
 
     for e in entries:
         key = e.composition
-        energy = e.energy
+        energy = e.energy_per_atom
         for k, v in key.as_dict().items():
             energy += diff[k] * v
-        comp_es[key] = CompositionEnergy(energy, e.entry_id)
+        comp_es[key] = CompositionEnergy(energy, e.material_id)
     comp_es = remove_higher_energy_comp(comp_es)
     return CompositionEnergies(comp_es)
 
@@ -58,4 +58,4 @@ def remove_higher_energy_comp(
 
 
 if __name__ == "__main__":
-    print(make_composition_energies_from_mp(["Mg", "O"]))
+    print(make_composition_energies_from_mp(["Mg", "O"]))
diff --git a/pydefect/util/MPID_elements_10th_Jan_2024.json b/pydefect/util/MPID_elements_10th_Jan_2024.json