use set.update instead of set.union in in ExplorationReport

Signed-off-by: zjgemi <[email protected]>
deepmodeling · Sep 11, 2024 · 9c6d487 · 9c6d487
1 parent 79e26af
commit 9c6d487
Showing 1 changed file with 8 additions and 8 deletions.
diff --git a/dpgen2/exploration/report/report_adaptive_lower.py b/dpgen2/exploration/report/report_adaptive_lower.py
@@ -211,8 +211,8 @@ def clear(
     ):
         self.ntraj = 0
         self.nframes = 0
-        self.candi = []
-        self.accur = []
+        self.candi = set()
+        self.accur = set()
         self.failed = []
         self.candi_picked = []
         self.model_devi = None
@@ -239,7 +239,7 @@ def record(
                 ii, md_f[ii], md_v[ii]
             )
             self.nframes += add_nframes
-            self.accur += add_accur
+            self.accur.update(add_accur)
             self.failed += add_failed
             coll_f += add_f
             coll_v += add_v
@@ -268,11 +268,11 @@ def record(
             self.level_f_lo = coll_f[-numb_candi_f][0]
         # add to candidate set
         for ii in range(len(coll_f) - numb_candi_f, len(coll_f)):
-            self.candi.append(tuple(coll_f[ii][1:]))
+            self.candi.add(tuple(coll_f[ii][1:]))
         for ii in range(len(coll_v) - numb_candi_v, len(coll_v)):
-            self.candi.append(tuple(coll_v[ii][1:]))
+            self.candi.add(tuple(coll_v[ii][1:]))
         # accurate set is substracted by the candidate set
-        self.accur = list(set(self.accur) - set(self.candi))
+        self.accur = self.accur - self.candi
         self.model_devi = model_devi
 
     def _record_one_traj(
@@ -300,7 +300,7 @@ def _record_one_traj(
         nframes = md_f.shape[0]
         assert nframes == md_v.shape[0]
         failed = []
-        accur = []
+        accur = set()
         coll_f = []
         coll_v = []
         for ii in range(nframes):
@@ -311,7 +311,7 @@ def _record_one_traj(
                 coll_v.append([md_v[ii], tt, ii])
                 # now accur takes all non-failed frames,
                 # will be substracted by candidate later
-                accur.append((tt, ii))
+                accur.add((tt, ii))
         return nframes, accur, failed, coll_f, coll_v
 
     def _sequence_conv(