CP2K Interface
Module to configure and run CP2K jobs.
Index
|
(scheduled) Generate a |
API
- nanoqm.schedule.scheduleCP2K.prepare_job_cp2k(settings: Settings, dict_input: _data.ComponentsData, guess_job: None | PromisedObject) CP2K [source]
(scheduled) Generate a
qmflows.packages.CP2K
job.- Parameters:
settings – Input for CP2K
dict_input – Input for the current molecular geometry
guess_job – Previous job to read the guess wave function
- Returns:
job to run
- Return type: