ur-whitelab · mehradans92 · Jul 9, 2020 · Jul 17, 2020 · Jul 20, 2020 · Jul 20, 2020
diff --git a/examples/07. Molecules CG Mapping.ipynb b/examples/07. Molecules CG Mapping.ipynb
diff --git a/examples/Molecules_CG_Mapping/training.npy b/examples/Molecules_CG_Mapping/training.npy
diff --git a/examples/Molecules_CG_Mapping/weights/checkpoint b/examples/Molecules_CG_Mapping/weights/checkpoint
@@ -0,0 +1,2 @@
+model_checkpoint_path: "weights_epoch_20"
+all_model_checkpoint_paths: "weights_epoch_20"
diff --git a/examples/Molecules_CG_Mapping/weights/weights_epoch_20.data-00000-of-00001 b/examples/Molecules_CG_Mapping/weights/weights_epoch_20.data-00000-of-00001
diff --git a/examples/Molecules_CG_Mapping/weights/weights_epoch_20.index b/examples/Molecules_CG_Mapping/weights/weights_epoch_20.index
diff --git a/htf/layers.py b/htf/layers.py
@@ -76,7 +76,8 @@ def __init__(self, sigma, regularization_strength=1e-3):
         self.sigma = self.add_weight(
             shape=(),
             regularizer=lambda x: -1e-3 * x,
-            initializer=tf.keras.initializers.Constant(value=sigma)
+            initializer=tf.keras.initializers.Constant(value=sigma),
+            name='sigma'
         )
 
     def get_config(self):

diff --git a/htf/utils.py b/htf/utils.py
@@ -71,7 +71,10 @@ def compute_ohe_bead_type_interactions(pos_btype, nlist_btype, n_btypes):
     total_interactions = n_btypes * (n_btypes - 1) // 2 + n_btypes
     return tf.one_hot(one_hot_indices, depth=total_interactions)
 
+<<<<<<< HEAD
+=======
 
+>>>>>>> master
 def compute_nlist(
         positions,
         r_cut,
Original file line number	Diff line number	Diff line change
		@@ -0,0 +1,2 @@
		model_checkpoint_path: "weights_epoch_20"
		all_model_checkpoint_paths: "weights_epoch_20"