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ci: update baslines which use eigh 
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Lines changed: 226 additions & 226 deletions

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‎CodeEntropy/levels/axes.py‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -836,7 +836,7 @@ def get_vanilla_axes(self, molecule):
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make_whole(molecule.atoms)
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principal_axes = molecule.principal_axes()
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839-
eigenvalues, _ = np.linalg.eig(moment_of_inertia_tensor)
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eigenvalues, _ = np.linalg.eigh(moment_of_inertia_tensor)
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order = np.argsort(np.abs(eigenvalues))[::-1]
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moment_of_inertia = eigenvalues[order]
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@@ -1099,7 +1099,7 @@ def get_custom_principal_axes(
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- principal_axes: (3, 3) principal axes (rows).
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- moment_of_inertia: (3,) principal moments.
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"""
1102-
eigenvalues, eigenvectors = np.linalg.eig(moment_of_inertia_tensor)
1102+
eigenvalues, eigenvectors = np.linalg.eigh(moment_of_inertia_tensor)
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order = np.abs(eigenvalues).argsort()[::-1] # descending order
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transposed = np.transpose(eigenvectors) # columns -> rows
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moment_of_inertia = eigenvalues[order]

‎tests/regression/baselines/benzaldehyde/axes_off.json‎

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@@ -3,14 +3,14 @@
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‎tests/regression/baselines/benzaldehyde/combined_forcetorque_false.json‎

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@@ -2,15 +2,15 @@
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}

‎tests/regression/baselines/benzaldehyde/frame_window.json‎

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@@ -2,15 +2,15 @@
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‎tests/regression/baselines/benzaldehyde/grouping_each.json‎

Lines changed: 12 additions & 12 deletions
Original file line numberDiff line numberDiff line change
@@ -40,61 +40,61 @@
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@@ -112,13 +112,13 @@
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‎tests/regression/baselines/benzaldehyde/selection_subset.json‎

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@@ -2,15 +2,15 @@
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‎tests/regression/baselines/benzene/axes_off.json‎

Lines changed: 4 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -3,14 +3,14 @@
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}

‎tests/regression/baselines/benzene/combined_forcetorque_off.json‎

Lines changed: 4 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -2,15 +2,15 @@
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1616
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‎tests/regression/baselines/benzene/frame_window.json‎

Lines changed: 4 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -2,15 +2,15 @@
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‎tests/regression/baselines/benzene/grouping_each.json‎

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@@ -4,121 +4,121 @@
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