Built-in Parameters

The OpenPathSampling CLI comes with a number of parameters (i.e., options and arguments) that can be passed to your commands. Be very shy about adding new parameters; in general, it is best to re-use the parameters that already exist. This is because re-using these parameters provides important consistency in the user experience.

Here are the parameters that are pre-defined in the parameters.py file:

Built-In CLI Parameters

Parameter	Flags	get arguments	Help
APPEND_FILE	-a, --append-file	name	file to append to
CVS	--cv	storage, name	name of CV; may be used more than once
ENGINE	-e, --engine	storage, name	identifer for the engine
INIT_CONDS	-t, --init-conds	storage, name	identifier for initial conditions (sample set or trajectory); may be used more than once
INIT_SNAP	-f, --init-frame	storage, name	identifier for initial snapshot
INPUT_FILE	input_file	name
MULTI_CV	--cv	storage, name	name of CV; may be used more than once
MULTI_ENGINE	--engine	storage, name	name or index of engine; may be used more than once
MULTI_ENSEMBLE	--ensemble	storage, name	name of index of ensemble; may be used more than once
MULTI_NETWORK	--network	storage, name	name or index of network; may be used more than once
MULTI_SCHEME	--scheme	storage, name	name or index of move scheme; may be used more than once
MULTI_TAG	--tag	storage, name	tag for object; may be used more than once
MULTI_VOLUME	--volume	storage, name	name or index of volume; may be used more than once
N_STEPS_MC	-n, --nsteps	No get function	number of Monte Carlo trials to run
OUTPUT_FILE	-o, --output-file	name	output ncfile
SCHEME	-m, --scheme	storage, name	identifier for the move scheme
STATES	-s, --state	storage, name	name of state; may be used more than once

If you need a parameter that isn’t in that list, it could either be:

• a one-off for just your command: just use click.

• something to be reused: your should make an instance of a subclass of AbstractLoader, or duck-type something that behaves the same way. You need a method MYPARAMTER.clicked() that takes the an argument required and creates the click decorator, as well as a method get that extracts the correct form of the parameter you need.