avoid storing GP training set in map class

mir-group · Nov 19, 2019 · c755bec · c755bec
1 parent 0febc3c
commit c755bec
Showing 1 changed file with 5 additions and 1 deletion.
diff --git a/flare/mgp/mgp.py b/flare/mgp/mgp.py
@@ -95,7 +95,11 @@ def __init__(self, hyps, cutoffs, grid_params: dict, struc_params: dict,
                     ori_hyps = hyps
                 self.hyps = ori_hyps
 
-        self.GP = GP
+        self.GP = GaussianProcess(GP.kernel,GP.kernel_grad, GP.hyps,
+                 GP.cutoffs, GP.hyp_labels,
+                 GP.energy_force_kernel,
+                 GP.energy_kernel,
+                 GP.multihyps, GP.hyps_mask)
 
         self.verbose = verbose
         self.ncpus = ncpus