Command-Line Interface¶

The CLI entry point is implemented in bff/cli.py.

Public Commands¶

bff build CONFIG.yaml Build equilibrated systems and seeded production trajectories.
bff label-snapshots CONFIG.yaml Extract trajectory snapshots and label them with CP2K.
bff sample-parameters CONFIG.yaml Sample force-field parameters and run FFMD campaigns.
bff build-qoi-datasets CONFIG.yaml Analyze sampled and reference trajectories into matched QoI datasets.
bff fit-lgp CONFIG.yaml Fit surrogate models from analyzed QoI datasets.
bff learn CONFIG.yaml Run Bayesian posterior learning over force-field parameters.
bff validate CONFIG.yaml Rerun selected parameter samples for validation.
bff examples Copy or download the repository example tree.
bff version Print the installed package version.

Hidden internal commands also exist for scheduled jobs:

Each top-level workflow uses one focused config file:

build config: how to equilibrate and seed production trajectories
label-snapshots config: how to extract and label trajectory snapshots
sample-parameters config: how to turn build systems into a sampled FFMD campaign
build-qoi-datasets config: how to compute observables from trajectories
fit-lgp config: how to train surrogates
learn config: which models and MCMC settings to use for posterior learning
validate config: how to rerun chosen parameter samples

Detailed key-by-key documentation is in the configuration reference.

bff uses Typer's native shell-completion support. To enable completion in the current bash session, run:

eval "$(bff --show-completion bash)"

For zsh, run:

eval "$(bff --show-completion zsh)"

Add the matching line to ~/.bashrc or ~/.zshrc if you want completion in future shells. After completion is loaded, bff <TAB> should offer: