Command line interface

Running a workflow

Comman line interface to run the workflows.

Usage:

run_workflow.py -i input.yml

Available workflow:

  • absorption_spectrum

  • derivative_couplings

  • single_points

  • ipr_calculation

  • coop_calculation

Workflows distribution

Command line interface to split a given workflow into several chunks.

Usage:

distribute_jobs.py -i input.yml

THE USER MUST CHANGES THESE VARIABLES ACCORDING TO HER/HIS NEEDS:

  • project_name

  • path to the basis and Cp2k Potential

  • CP2K:

    • Range of Molecular oribtals printed by CP2K

    • Cell parameter

  • Settings to Run Cp2k simulations

  • Path to the trajectory in XYZ

The slurm configuration is optional but the user can edit it:
property default

  • nodes 2

  • tasks 24

  • time 48:00:00

  • name namd

Otherwise the user can fill the the free_format property with her own configuration in the yaml input file.