Bugfix for EOS workflow

JuDFTteam · Sep 19, 2024 · 4702341 · 4702341
1 parent 9430b7a
commit 4702341
Showing 1 changed file with 2 additions and 0 deletions.
diff --git a/aiida_fleur/workflows/eos.py b/aiida_fleur/workflows/eos.py
@@ -173,6 +173,7 @@ def run_first(self):
             struc=struc_or_fleurinp.get_structuredata_ncf()
         else:    
             inputs.structure = struc_or_fleurinp
+            struct=inputs.structure
         natoms = len(struc.sites)
         label = f'scale_{self.ctx.scalelist[i]}'.replace('.', '_')
         label_c = '|eos| fleur_scf_wc'
@@ -215,6 +216,7 @@ def converge_scf(self):
                 struc=struc_or_fleurinp.get_structuredata_ncf()
             else:
                 inputs.structure = struc_or_fleurinp
+                struc=struc_or_fleurinp
             natoms = len(struc.sites)
             label = f'scale_{self.ctx.scalelist[i + 1]}'.replace('.', '_')
             label_c = '|eos| fleur_scf_wc'