Fixed minor bug.

leschultz · Apr 29, 2024 · 9a340cb · 9a340cb
1 parent 21d2490
commit 9a340cb
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diff --git a/setup.py b/setup.py
@@ -2,7 +2,7 @@
 
 # Package information
 name = 'madml'
-version = '2.5.9'  # Need to increment every time to push to PyPI
+version = '2.6.0'  # Need to increment every time to push to PyPI
 description = 'Application domain of machine learning in materials science.'
 url = 'https://github.com/leschultz/'\
       'materials_application_domain_machine_learning.git'

diff --git a/src/madml/models.py b/src/madml/models.py
@@ -547,6 +547,9 @@ def fit(self, X, y, g=None, d_input=None, n_jobs=-1):
         data_cv['y_stdc_pred'] = self.uq_model.predict(data_cv['y_stdu_pred'])
         data_cv['y_stdc_pred/std_y'] = data_cv['y_stdc_pred']/data_cv['std_y']
         data_cv['z'] = data_cv['r']/data_cv['y_stdc_pred']
+        data_cv['|r/std_y|'] = data_cv['y']-data_cv['y_pred']
+        data_cv['|r/std_y|'] = data_cv['|r/std_y|']/data_cv['std_y']
+        data_cv['|r/std_y|'] = data_cv['|r/std_y|'].abs()
 
         # Get binned data from alternate forms of sampling
         data_cv, bin_cv = bin_data(data_cv, self.bins)