From 8fdb1021d96963f80376961f4e36ed39e8779b4a Mon Sep 17 00:00:00 2001
From: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Date: Fri, 24 Jul 2020 21:14:48 -0400
Subject: [PATCH] predict MultiSystems

---
 dpdata/system.py | 9 +++++++++
 1 file changed, 9 insertions(+)

diff --git a/dpdata/system.py b/dpdata/system.py
index dd1af870f..e956d6294 100644
--- a/dpdata/system.py
+++ b/dpdata/system.py
@@ -1495,6 +1495,15 @@ def from_deepmd_npy(self, folder):
             self.append(LabeledSystem(os.path.join(folder, dd), fmt='deepmd/npy'))
         return self
 
+    def predict(self, dp):
+        import deepmd.DeepPot as DeepPot
+        if not isinstance(dp, DeepPot):
+            dp = DeepPot(dp)
+        new_multisystems = dpdata.MultiSystems()
+        for ss in self:
+            new_multisystems.append(ss.predict(dp))
+        return new_multisystems
+
 
 def check_System(data):
     keys={'atom_names','atom_numbs','cells','coords','orig','atom_types'}