Get Frames Count Workflow
Dedicated workflow for counting frames in canonical trajectory data.
Command: get_frames_count
Print the number of frames in trajectory data loaded by any supported engine.
Examples
reaxkit get-frames-count --input runs/reaxff/xmolout
reaxkit get-frames-count --engine lammps --input dump.lammpstrj
reaxkit get-frames-count --engine ams --input reaxout.rkf
Arguments
| Flag |
Required |
Default |
Help |
Choices |
trajectory |
No |
|
Trajectory file or run directory used for engine detection. |
|
--input, --file |
No |
. |
Trajectory file or run directory (alternative to the positional path). |
|
--engine |
No |
|
|
reaxff, ams, lammps |
--run-dir |
No |
. |
Run directory used for trajectory discovery. |
|
--xmolout |
No |
|
Explicit ReaxFF xmolout path. |
|
--rkf |
No |
|
Explicit AMS RKF/KF path. |
|
Outputs and plots
| Flag |
Required |
Default |
Help |
Choices |
--dump |
No |
|
Explicit LAMMPS dump path. |
|
--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 |
quiet |
|
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.