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'}