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.