Vregime Workflow

Direct command workflow for vregime generation.

This module implements CLI workflow orchestration for its command family, including argument parsing, request construction, execution dispatch, and result presentation handoff.

Usage context

• Command routing: Resolve CLI aliases and normalized command names.
• Task execution: Build request objects and invoke registered tasks.
• Output handling: Forward results to table, plot, export, or report flows.

Command: gen_template_vregime

Write a template vregime.in file for ReaxFF workflows. This command generates a starter vregime file with configurable sample-row count. It is intended as a baseline template and does not execute simulation steps.

Examples

---

  1. Generate a template using defaults:
   reaxkit gen_template_vregime

  2. Generate a template with explicit row count and output name:
   reaxkit gen_template_vregime --rows 5 --output vregime.in

Arguments

Outputs and plots

Flag	Required	Default	Help	Choices
--output	No	vregime.in	Output vregime path. Example: --output vregime_custom.in, which writes the generated template using that filename.
--copy-to-dot	No	False	Also copy generated output to current directory. Example: --copy-to-dot, which keeps a convenience copy where you run the command.
--rows	No	5	Number of sample rows. Example: --rows 8, which generates eight template data rows.
--detail-format	No		Optional detail format (default: Parquet; legacy: CSV).	parquet, csv

Execution

Flag	Required	Default	Help	Choices
--execution	No	auto	Execution backend; unsupported backends fall back to serial with a logged reason.	auto, serial, threads, processes
--workers	No	0	Frame workers: auto or N (default: auto).
--chunk-size	No	0	Maximum in-flight frames: auto or N.

Storage and cache

Flag	Required	Default	Help	Choices
--run-id	No		Run identifier for run-scoped layout. Example: --run-id run_91ac0e, which reuses that run identifier.
--project-root	No	reaxkit_workspace	Project root that contains inputs/, data/, analysis/, etc. Example: --project-root ./workspace, which stores run artifacts there.
--analysis-id	No		Optional analysis artifact id; defaults to run id. Example: --analysis-id comparison-a, which names the analysis artifact explicitly.
--input-cache, --no-input-cache	No	True	Reuse parsed input frames across commands (default: enabled; use --no-input-cache to force source reads for reproducibility checks or benchmarks). Example: --no-input-cache, which reloads frames from their source files.
--frame-cache-max-gb	No	10.0	Maximum workspace frame-cache size in GiB (default: 10; use 0 for unlimited). Example: --frame-cache-max-gb 20, which caps cached frames at 20 GiB.
--output-profile	No	standard	Select the shared artifact policy. Standard writes declared default outputs; minimal keeps core tables; full and legacy include optional details. Default: standard. Example: --output-profile full, which includes declared optional detail tables.	minimal, standard, full, legacy

Diagnostics and compatibility

Flag	Required	Default	Help	Choices
-h, --help	No		show this help message and exit
--help-all, --all-flags	No		Show every option, grouped by purpose.

Command: make-vregime

Write a template vregime.in file for ReaxFF workflows. This command generates a starter vregime file with configurable sample-row count. It is intended as a baseline template and does not execute simulation steps.

Examples

---

  1. Generate a template using defaults:
   reaxkit gen_template_vregime

  2. Generate a template with explicit row count and output name:
   reaxkit gen_template_vregime --rows 5 --output vregime.in

Arguments

Outputs and plots

Flag	Required	Default	Help	Choices
--output	No	vregime.in	Output vregime path. Example: --output vregime_custom.in, which writes the generated template using that filename.
--copy-to-dot	No	False	Also copy generated output to current directory. Example: --copy-to-dot, which keeps a convenience copy where you run the command.
--rows	No	5	Number of sample rows. Example: --rows 8, which generates eight template data rows.
--detail-format	No		Optional detail format (default: Parquet; legacy: CSV).	parquet, csv

Execution

Flag	Required	Default	Help	Choices
--execution	No	auto	Execution backend; unsupported backends fall back to serial with a logged reason.	auto, serial, threads, processes
--workers	No	0	Frame workers: auto or N (default: auto).
--chunk-size	No	0	Maximum in-flight frames: auto or N.

Storage and cache

Flag	Required	Default	Help	Choices
--run-id	No		Run identifier for run-scoped layout. Example: --run-id run_91ac0e, which reuses that run identifier.
--project-root	No	reaxkit_workspace	Project root that contains inputs/, data/, analysis/, etc. Example: --project-root ./workspace, which stores run artifacts there.
--analysis-id	No		Optional analysis artifact id; defaults to run id. Example: --analysis-id comparison-a, which names the analysis artifact explicitly.
--input-cache, --no-input-cache	No	True	Reuse parsed input frames across commands (default: enabled; use --no-input-cache to force source reads for reproducibility checks or benchmarks). Example: --no-input-cache, which reloads frames from their source files.
--frame-cache-max-gb	No	10.0	Maximum workspace frame-cache size in GiB (default: 10; use 0 for unlimited). Example: --frame-cache-max-gb 20, which caps cached frames at 20 GiB.
--output-profile	No	standard	Select the shared artifact policy. Standard writes declared default outputs; minimal keeps core tables; full and legacy include optional details. Default: standard. Example: --output-profile full, which includes declared optional detail tables.	minimal, standard, full, legacy

Diagnostics and compatibility

Flag	Required	Default	Help	Choices
-h, --help	No		show this help message and exit
--help-all, --all-flags	No		Show every option, grouped by purpose.

Common Runtime and Presentation Arguments

These are shared workflow-level CLI flags added before command-specific options, covering runtime context (engine/input/storage) and output presentation/export behavior.

Each command table above includes its shared and inherited options.