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

Jump to bottom

Data id in atoms #269

Open

PythonFZ wants to merge 2 commits into main from data_id_in_atoms

Member

PythonFZ commented Apr 18, 2024

Allow the usage of data_id in ProcessAtoms to restrict the processing to only a single configuration but keep it a list.

E.g. if you need to run DFT, you can use CP2KSinglePoint and provide data_id which was not possible before.

PythonFZ added 2 commits

April 18, 2024 10:03


          add support for data_id for ProcessAtoms

0ba2a9a


          new zntrack attributes

665cee0

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet