Commit 86dc53f6 authored by Alvin Noe Ladines's avatar Alvin Noe Ladines
Browse files

Fixed reversed single point convergence

parent df3eba3e
Pipeline #100445 passed with stages
in 34 minutes and 30 seconds
Subproject commit 6cd63b7bc3d17bf8aff120257d07653697d44431
Subproject commit 0bac22a32196b90bab85499733c5fb5d6af3598a
......@@ -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
......
......@@ -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):
......
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