max_flow_cli Namespace Reference

Classes
class	FlowConfig

Functions
FlowConfig	load_config (str yaml_path, dict cli_overrides)
list	remap_atom_types (list frames, dict index_to_symbol)
list	load_trajectory (FlowConfig cfg)
dict	run_flow_analysis (FlowConfig cfg)
	parse_args ()
	main ()

Function Documentation

load_config()

FlowConfig max_flow_cli.load_config	(	str	yaml_path,
		dict	cli_overrides )

Parse YAML and apply any CLI flag overrides.

load_trajectory()

list max_flow_cli.load_trajectory

(

FlowConfig

cfg

)

Read a LAMMPS dump, apply frame slice, wrap, and fix atom labels.

main()

max_flow_cli.main

(

)

parse_args()

max_flow_cli.parse_args

(

)

remap_atom_types()

list max_flow_cli.remap_atom_types	(	list	frames,
		dict	index_to_symbol )

Replace numeric atom types with chemical symbols in every frame.

ASE returns np.int64 from get_atomic_numbers(); cast to plain int so
the lookup works regardless of how the map keys were constructed.

run_flow_analysis()

dict max_flow_cli.run_flow_analysis

(

FlowConfig

cfg

)

Run the full max-flow analysis and return a results dict.