Get Ffield Opt Plots Workflow
Generate classified EOS, scan-curve, restraint, and HeatFO plot collections.
Command: get_ffield_opt_plots
Classify optimization ENERGY expressions using fort.99, trainset comments, fort.74 volumes, and geo BOND/ANGLE restraints. Write separate EOS, bond, angle, other-curve, energy-curve, energy-difference, reaction-energy, single-identifier ENERGY, restraint, Charge, Geometry, Cell Parameters, and HeatFO collections. Every collection contains a CSV with ReaxFF, QM/literature, group-comment, and inline-comment data. The root not_plotted_entries.csv audits fort.99 entries not assigned to any plotted data type.
Examples
1. Analyze fort.99, fort.74, trainset.in, and geo in the current directory and save under
reaxkit_workspace/analysis/get_ffield_opt_plots/<run-id>/:
reaxkit get_ffield_opt_plots
2. Save the complete classified plot collection to an explicit folder:
reaxkit get_ffield_opt_plots --output ffield_opt_plots
3. Analyze a different optimization run with explicit input paths:
reaxkit get_ffield_opt_plots --run-dir run --fort99 run/fort.99 --fort74 run/fort.74 --trainset run/trainset.in --geo run/geo
4. Limit each grouped-bar figure to three entries (six paired bars):
reaxkit get_ffield_opt_plots --entry-per-figure 3
5. Flip the sign of EOS energies before exporting and plotting them:
reaxkit get_ffield_opt_plots --flip-sign-for-eos
Arguments
Scientific choices
| Flag |
Required |
Default |
Help |
Choices |
--flip-sign-for-eos |
No |
False |
Flip the sign of EOS energy values before exporting and plotting; equivalent to get_ffield_opt_eos --flip-sign. |
|
| Flag |
Required |
Default |
Help |
Choices |
--engine |
No |
|
|
reaxff, ams, lammps |
--input |
No |
. |
Input path used for engine detection |
|
--run-dir, --dir |
No |
. |
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 multi-structure geo file containing scan restraints |
|
Outputs and plots
| Flag |
Required |
Default |
Help |
Choices |
--entry-per-figure |
No |
6 |
Maximum entries per grouped-bar figure; every entry contributes one ReaxFF and one QM/literature bar (default: 6). |
|
--output, --outdir, --save |
No |
|
Optional output-folder override. By default, save under reaxkit_workspace/analysis/get_ffield_opt_plots//. |
|
--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.