Get Ffield Opt Report Workflow
Generate a complete force-field optimization report from one run directory.
This composite workflow delegates to the existing focused commands instead of
reimplementing their analysis logic. REPORT_COMMANDS is intentionally kept
near the top of the module so developers can see the complete report pipeline
without tracing the runner.
Command: get-ffield-opt-report
Generate a complete force-field optimization report by running the existing trainset-data, trainset-comment, optimization-result, plot, and bulk-modulus workflows in sequence. Run this command inside a force-field optimization directory to use fort.99, fort.74, trainset.in, and geo automatically.
By default, results are written under:
reaxkit_workspace/analysis/get-ffield-opt-report/
Examples
1. Build a report from the current optimization directory:
reaxkit get-ffield-opt-report
2. Build a report from another run and choose the output directory:
reaxkit get-ffield-opt-report --run-dir run --output report
Arguments
Scientific choices
| Flag | Required | Default | Help | Choices |
|---|---|---|---|---|
--min-points |
No | 6 | Minimum EOS points required for each bulk-modulus fit (default: 6) | |
--flip-sign |
No | False | Flip energy signs during bulk-modulus fitting | |
--no-shift-min-to-zero |
No | False | Do not shift minimum energy to zero during bulk-modulus fitting |
Input and file selection
| Flag | Required | Default | Help | Choices |
|---|---|---|---|---|
--engine |
No | reaxff, ams, lammps | ||
--input |
No | Input path used for engine detection | ||
--run-dir, --dir |
No | . | Force-field optimization run directory | |
--fort99 |
No | fort.99 | Path to fort.99 | |
--fort74 |
No | fort.74 | Path to fort.74 | |
--trainset |
No | trainset.in | Path to trainset file | |
--geo |
No | geo | Path to the geo file |
Outputs and plots
| Flag | Required | Default | Help | Choices |
|---|---|---|---|---|
--entry-per-figure |
No | 6 | Maximum entries per grouped-bar figure (default: 6) | |
--output, --outdir |
No | Optional report-directory override | ||
--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 | 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.