mmml configure¶
Interactive config / Snakemake wizard.
Interactive wizard for md-system YAML, Snakemake scaffolds, and bundled
cpu_tests presets.
mmml configure
mmml configure --list-presets
mmml configure --non-interactive
Usage¶
mmml configure --help
Options¶
usage: mmml configure [-h] [--non-interactive] [--list-presets]
[--preset {cpu-spatial-mpi-mini,cpu-dense-liquid-prep,cpu-md-benchmark,cpu-heat-scaling-smoke,cpu-nve-cutoff-sweep,qm-physnet-pipeline}]
[-o OUTPUT_DIR]
[--workflow {md-single,md-campaign,physnet-train,snakemake-md,interaction-policy,preset-menu}]
Interactive, multiple-choice setup for md-system YAML, PhysNet training configs,
Snakemake workflow scaffolding, and bundled cpu_tests presets.
Execution:
--preset {cpu-spatial-mpi-mini,cpu-dense-liquid-prep,cpu-md-benchmark,cpu-heat-scaling-smoke,cpu-nve-cutoff-sweep,qm-physnet-pipeline}
Apply a bundled preset non-interactively (see --list-
presets)
--workflow {md-single,md-campaign,physnet-train,snakemake-md,interaction-policy,preset-menu}
Skip menu and run a specific wizard (still prompts for
details unless --preset)
Output & artifacts:
-o, --output-dir OUTPUT_DIR
Directory to write generated files (default: current
directory)
Diagnostics & safety:
-h, --help show this help message and exit
--non-interactive Print menu only (for tests); do not read stdin
--list-presets List bundled presets (cpu_tests / tutorial layouts) and
exit