Params Workflow
Direct command workflow for optimization-parameter analysis.
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: get-params
Load optimization-parameter definitions from params.
This command can return raw parameter rows or interpreted mappings into ffield
when pointer interpretation is enabled.
Examples
1. Export raw parameters:
reaxkit get-params --export params.csv
2. Interpret parameter pointers using force-field file and export:
reaxkit get-params --interpret --ffield ffield --export params_interpreted.csv
3. Plot parameter search intervals:
reaxkit get-params --plot single
Arguments
Scientific choices
| Flag | Required | Default | Help | Choices |
|---|---|---|---|---|
--keep-duplicates |
No | False | Do not drop duplicate parameter rows. Example: --keep-duplicates, which keeps repeated rows exactly as found in input. | |
--interpret |
No | False | Interpret params pointers into the ffield. Example: --interpret, which resolves pointer-style entries to force-field context. |
Input and file selection
| Flag | Required | Default | Help | Choices |
|---|---|---|---|---|
--engine |
No | Engine override. Example: --engine reaxff, which applies ReaxFF parsing/loading behavior. | reaxff, ams, lammps | |
--input |
No | . | Input file or directory for engine resolution. Example: --input runs/job1, which sets the lookup context for files. | |
--run-dir, --dir |
No | . | Run directory fallback for engine detection. Example: --run-dir runs/job1, which acts as backup resolution path. | |
--params, --file |
No | params | Path to params file. Example: --params params, which reads optimization parameter definitions from that file. | |
--ffield |
No | Path to ffield file required for --interpret. Example: --ffield ffield, which provides force-field content used for pointer interpretation. |
Outputs and plots
| Flag | Required | Default | Help | Choices |
|---|---|---|---|---|
--plot |
No | Render a plot. Example: --plot single, which draws one combined chart. | single, subplot | |
--show |
No | False | Show the generated plot window. Example: --show, which opens the plot interactively. | |
--save |
No | Save the generated plot to a file path. Example: --save params.png, which writes the figure image. | ||
--export |
No | Write the result table to CSV. Example: --export params.csv, which saves tabular output. | ||
--grid |
No | Subplot grid like 2x2 or 2*2. Example: --grid 2x2, which arranges subplot panels in a 2-by-2 layout. | ||
--xaxis |
No | ff_section_line | Quantity on x-axis. Example: --xaxis ff_parameter, which uses parameter-id/name style values on the horizontal axis. | ff_section_line, ff_parameter |
--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. | ||
--log |
No | Logging level. Example: --log verbose, which prints more runtime details. | verbose, quiet |
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.