BUG: fixed erroneous conditional

libAtoms · Apr 12, 2023 · 3d94488 · 3d94488
1 parent 9650f16
commit 3d94488
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Showing 2 changed files with 4 additions and 4 deletions.
diff --git a/matscipy/calculators/committee/committee.py b/matscipy/calculators/committee/committee.py
@@ -199,7 +199,7 @@ def set_internal_validation_set(self, appearance_threshold):
 
         self._validation_set = []
         for id_i, appearance_i in self.id_counter.most_common()[::-1]:
-            if appearance_i < appearance_threshold:
+            if appearance_i > appearance_threshold:
                 break
             self._validation_set.append(self.id_to_atoms[id_i])
 

diff --git a/tests/test_committee.py b/tests/test_committee.py
@@ -47,7 +47,7 @@ def committee():
 
 @pytest.fixture
 def committee_calibrated(committee):
-    committee.set_internal_validation_set(appearance_threshold=3)
+    committee.set_internal_validation_set(appearance_threshold=5)
     committee.calibrate(prop='energy', key='E_lj', location='info')
     committee.calibrate(prop='forces', key='F_lj', location='arrays')
     return committee
@@ -162,7 +162,7 @@ def test_committee_set_internal_validation_set(committee):
     with pytest.raises(AssertionError):
         committee.set_internal_validation_set(appearance_threshold=committee.number - 1)
 
-    committee.set_internal_validation_set(appearance_threshold=3)
+    committee.set_internal_validation_set(appearance_threshold=5)
     obtained = set([atoms_i.info['_Index_FullTrainingSet'] for atoms_i
                     in committee.validation_set])
     expected = set([atoms_i.info['_Index_FullTrainingSet'] for atoms_i
@@ -171,7 +171,7 @@ def test_committee_set_internal_validation_set(committee):
 
 
 def test_committee_calibrate(committee):
-    committee.set_internal_validation_set(appearance_threshold=3)
+    committee.set_internal_validation_set(appearance_threshold=5)
 
     committee.calibrate(prop='energy', key='E_lj', location='info')
     assert committee.calibrated_for == set(['energy'])