CLI reference

The pymkmkit command-line interface is implemented with Click.

Command overview

Command	Purpose
freq2yaml	Parse a VASP frequency OUTCAR and write YAML output.
opt2yaml	Parse a VASP optimization OUTCAR and write YAML output.
read_network	Evaluate elementary-step barriers/adsorption heats from a network YAML.
evaluate_paths	Evaluate total reaction energy for each named reaction path.
build_ped	Build a potential energy diagram for a selected path.

CLI module API