From 3d9448827aa4e1bea1552a84b3ef8dcea8eb5575 Mon Sep 17 00:00:00 2001 From: Simon Wengert Date: Wed, 12 Apr 2023 15:52:45 +0200 Subject: [PATCH] BUG: fixed erroneous conditional --- matscipy/calculators/committee/committee.py | 2 +- tests/test_committee.py | 6 +++--- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/matscipy/calculators/committee/committee.py b/matscipy/calculators/committee/committee.py index 332da077..a9622704 100644 --- 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 index 3b4e8724..5c681e7d 100644 --- 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'])