use to_numpy instead of values

SUNCAT-Center · Mar 2, 2020 · ae0a1f9 · ae0a1f9
1 parent fe46f9c
commit ae0a1f9
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Showing 4 changed files with 4 additions and 4 deletions.
diff --git a/catlearn/featurize/setup.py b/catlearn/featurize/setup.py
@@ -136,7 +136,7 @@ def featurize_atomic_pairs(self, candidates):
  for atoms in tqdm(candidates):
  # One hot encode elements.
  dummies = pd.get_dummies(atoms.numbers)
- d = dummies.T.reindex(self.atom_types).fillna(0).T.values
+ d = dummies.T.reindex(self.atom_types).fillna(0).T.to_numpy()
 
  # Number of pairs by 1 + number of element types data matrix.
  n_pairs = len(atoms) ** 2

diff --git a/requirements.txt b/requirements.txt
@@ -10,7 +10,7 @@ kiwisolver>=1.0.1
 markupsafe>=1.0
 networkx>=2.1.0
 numpy>=1.14.3
-pandas>=0.23.0
+pandas>=0.24.0
 psutil>=5.4.3
 pyparsing>=2.2.0
 python-dateutil>=2.7.3

diff --git a/tutorials/09_bulk_fingerprints/Voronoi_FP.ipynb b/tutorials/09_bulk_fingerprints/Voronoi_FP.ipynb
@@ -117,7 +117,7 @@
  "metadata": {},
  "outputs": [],
  "source": [
- "matrix = data_frame.values\n",
+ "matrix = data_frame.to_numpy()\n",
  "finite_numeric_data = clean_infinite(matrix)\n",
  "print(np.shape(finite_numeric_data['train']))"
  ]

diff --git a/tutorials/09_bulk_fingerprints/Voronoi_FP.py b/tutorials/09_bulk_fingerprints/Voronoi_FP.py
@@ -83,7 +83,7 @@
 # In[5]:
 
 
-matrix = data_frame.values
+matrix = data_frame.to_numpy()
 finite_numeric_data = clean_infinite(matrix)
 print(np.shape(finite_numeric_data['train']))