CP2K Interface

Module to configure and run CP2K jobs.

Index

prepare_job_cp2k(settings, dict_input, guess_job)

(scheduled) Generate a qmflows.packages.CP2K job.

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:

qmflows.packages.CP2K