bugfix

README.md

@@ -93,14 +93,14 @@ import numpy as np
 from sgdml.predict import GDMLPredict
 from sgdml.utils import io
 
-r,_ = io.read_xyz('examples/geometries/ethanol.xyz') # 9 atoms
-print r.shape # (1,27)
+r,_ = io.read_xyz('geometries/ethanol.xyz') # 9 atoms
+print(r.shape) # (1,27)
 
 model = np.load('models/ethanol.npz')
 gdml = GDMLPredict(model)
 e,f = gdml.predict(r)
-print e.shape # (1,)
-print f.shape # (1,27)
+print(e.shape) # (1,)
+print(f.shape) # (1,27)
 ```
 
 ## Authors

sgdml/cli.py

@@ -1558,14 +1558,14 @@ def _add_argument_dir_with_file_type(parser, type, or_file=False):
         )
 
     for subparser in [parser_all, parser_create]:  # NEW
-        group = subparser.add_mutually_exclusive_group()
-        group.add_argument(
-            '--cg',
-            dest='use_cg',
-            action='store_true',
-            # help='use iterative solver (conjugate gradient) with Nystroem preconditioner',
-            help=argparse.SUPPRESS
-        )
+        #group = subparser.add_mutually_exclusive_group()
+        #group.add_argument(
+        #    '--cg',
+        #    dest='use_cg',
+        #    action='store_true',
+        #    # help='use iterative solver (conjugate gradient) with Nystroem preconditioner',
+        #    help=argparse.SUPPRESS
+        #)
         subparser.add_argument(
             '-m0',
             '--model0',

sgdml/predict.py

@@ -215,7 +215,8 @@ def _predict_wkr(
         out = np.empty((dim_i + 1,))
         out[0] = E_F[0]
 
-    np.dot(F, r_d_desc, out=out[1:])
+    #np.dot(F, r_d_desc, out=out[1:])
+    out[1:] = np.dot(F, r_d_desc)
 
     return out