General improvements.

- Fixed Gaussian class for `inference` purpose. - Changed header.
muammar · Oct 1, 2019 · 6cea85d · 6cea85d
1 parent 6b98ffa
commit 6cea85d
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Showing 3 changed files with 9 additions and 12 deletions.
diff --git a/ml4chem/data/preprocessing.py b/ml4chem/data/preprocessing.py
@@ -129,7 +129,7 @@ def fit(self, stacked_features, scheduler):
             Scaled features using requested preprocessor.
         """
 
-        logger.info("Scaling features...")
+        logger.info("Calling feature scaler...")
         if isinstance(stacked_features, np.ndarray):
             # The Normalizer() is not supported by dask_ml.
             self.preprocessor.fit(stacked_features)
@@ -140,9 +140,6 @@ def fit(self, stacked_features, scheduler):
                 stacked_features.compute(scheduler=scheduler)
             )
 
-        logger.info("Finished scaling features.")
-        logger.info("")
-
         return scaled_features
 
     def transform(self, raw_features):

diff --git a/ml4chem/fingerprints/gaussian.py b/ml4chem/fingerprints/gaussian.py
@@ -431,7 +431,7 @@ def calculate_features(self, images=None, purpose="training", data=None, svm=Fal
                             symbol = symbol.encode("utf-8")
                     else:
                         scaled = torch.tensor(
-                            scaled_feature_space[index],
+                            scaled_feature_space[index].compute(),
                             requires_grad=False,
                             dtype=torch.float,
                         )

diff --git a/ml4chem/utils.py b/ml4chem/utils.py
@@ -223,15 +223,15 @@ def get_number_of_parameters(model):
 def get_header_message():
     """Function that returns ML4Chem header"""
 
-    header = """
+    header = r"""
 ===============================================================================
 
-          ███╗   ███╗██╗██╗  ██╗ ██████╗██╗  ██╗███████╗███╗   ███╗
-          ████╗ ████║██║██║  ██║██╔════╝██║  ██║██╔════╝████╗ ████║
-          ██╔████╔██║██║███████║██║     ███████║█████╗  ██╔████╔██║
-          ██║╚██╔╝██║██║╚════██║██║     ██╔══██║██╔══╝  ██║╚██╔╝██║
-          ██║ ╚═╝ ██║███████╗██║╚██████╗██║  ██║███████╗██║ ╚═╝ ██║
-          ╚═╝     ╚═╝╚══════╝╚═╝ ╚═════╝╚═╝  ╚═╝╚══════╝╚═╝     ╚═╝\n
+                           _   ___      _
+                          | | /   |    | |
+                 _ __ ___ | |/ /| | ___| |__   ___ _ __ ___
+                | '_ ` _ \| / /_| |/ __| '_ \ / _ \ '_ ` _ \
+                | | | | | | \___  | (__| | | |  __/ | | | | |
+                |_| |_| |_|_|   |_/\___|_| |_|\___|_| |_| |_|
 
 
 ML4Chem is Machine Learning for Chemistry and Materials. This package is