Introduction to the Tutorials

The nano-qmflows packages offers the following set of workflows to compute different properties:
  • single_points

  • coop_calculation

  • ipr_calculation

  • derivative_coupling

  • absorption_spectrum

  • distribute_absorption_spectrum

Known Issues

Distribution of the workflow over multiple nodes

CP2K can uses multiple nodes to perform the computation of the molecular orbitals using the MPI protocol. Unfortunately, the MPI implementation for the computation of the derivative coupling matrix is experimental and unestable. The practical consequences of the aforemention issues, is that the calculation of the coupling matrices are carried out in only 1 computational node. It means that if you want ask for more than 1 node to compute the molecular orbitals with CP2K, once the workflow starts to compute the derivative couplings only 1 node will be used at a time and the rest will remain idle wating computational resources.

Reporting a bug or requesting a feature

To report an issue or request a new feature you can use the github issues tracker.