Fixed reversed single point convergence

vasp @ 0bac22a3

-Subproject commit 6cd63b7bc3d17bf8aff120257d07653697d44431
+Subproject commit 0bac22a32196b90bab85499733c5fb5d6af3598a

nomad/normalizing/workflow.py

@@ -67,7 +67,7 @@ class SinglePointNormalizer(Normalizer):
         if not self.section.is_converged and delta_energy is not None:
             try:
                 threshold = self.section_run.section_method[-1].scf_threshold_energy_change
-                self.section.is_converged = threshold <= delta_energy
+                self.section.is_converged = bool(delta_energy <= threshold)
             except Exception:
                 pass
 

tests/normalizing/test_workflow.py

@@ -53,6 +53,7 @@ def test_single_point_workflow(workflow_archive):
     assert sec_workflow.section_single_point.with_eigenvalues
     assert not sec_workflow.section_single_point.with_volumetric_data
     assert not sec_workflow.section_single_point.with_excited_states
+    assert sec_workflow.section_single_point.is_converged
 
 
 def test_geometry_optimization_workflow(workflow_archive):
@@ -67,6 +68,7 @@ def test_geometry_optimization_workflow(workflow_archive):
     assert sec_workflow.section_geometry_optimization.final_energy_difference > 0.0
     assert sec_workflow.section_geometry_optimization.optimization_steps == 3
     assert sec_workflow.section_geometry_optimization.final_force_maximum > 0.0
+    assert sec_workflow.section_geometry_optimization.is_converged_geometry
 
 
 def test_elastic_workflow(workflow_archive):