Skip to content

predict MultiSystems #106

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
amcadmus merged 1 commit into from
Jul 26, 2020
Merged

predict MultiSystems #106

Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
9 changes: 9 additions & 0 deletions dpdata/system.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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'}
Expand Down