change default keyname to u_ref

espfit/utils/graphs.py

@@ -514,7 +514,7 @@ def compute_relative_energy(self):
         del new_graphs
 
 
-    def reshape_conformation_size(self, n_confs=50, include_min_energy_conf=False, keyname=None):
+    def reshape_conformation_size(self, n_confs=50, include_min_energy_conf=False, keyname='u_ref'):
         """Reshape conformation size.
 
         This is a work around to handle different graph size (shape). DGL requires at least one dimension with same size. 
@@ -539,10 +539,10 @@ def reshape_conformation_size(self, n_confs=50, include_min_energy_conf=False, k
         include_min_energy_conf : boolean, default=False
             If True, then minimum energy conformer will be included for all split graphs.
 
-        keyname : str, default=None
-            Key name to be used to define the energy minima. This is usually u_ref or u_qm.
-            Note that depending on how the dataset was prepared, nonbonded energies could be subtracted from u_ref,
-            whereas u_qm could be the raw QM energies.
+        keyname : str, default='u_ref'
+            Key name to be used to define the energy minima. This is usually `u_ref` or `u_qm`.
+            Note that depending on how the dataset was prepared, nonbonded energies could be subtracted from `u_ref`,
+            whereas `u_qm` could be the raw QM energies.
 
         Returns
         -------
@@ -559,8 +559,8 @@ def reshape_conformation_size(self, n_confs=50, include_min_energy_conf=False, k
         import torch
 
         # Check if keyname is specified
-        if include_min_energy_conf == True and keyname == None:
-            raise Exception(f'Key name not specified. This is usually u_ref or u_qm.')
+        if include_min_energy_conf == True and keyname not in ['u_ref', 'u_qm']:
+            raise Exception(f'Key name {keyname} not supported. Supported keynames are u_ref and u_qm')
 
         new_graphs = []
         n_confs_cache = n_confs