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Control Workflow

Task-oriented workflow for control-file analyses and utilities.

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-control_data

Read and print the value of one control parameter key. Use this command to quickly inspect a control file without opening or parsing it manually. You can optionally scope lookup to a section and provide a fallback default value.

Examples

  1. Read a key from the default control file ('control'):
   reaxkit get-control_data nmdit

  2. Read a key from a specific section:
   reaxkit get-control_data iout2 --control control --section md

  3. Read a key from a control file at a custom path:
   reaxkit get-control_data imetho --control runs/job1/control

Arguments

Flag Required Default Help Choices
--engine No Engine override. Example: --engine reaxff, which forces ReaxFF parsing/writing rules. reaxff, ams, lammps
--input No . Input file or directory for engine resolution. Example: --input runs/job1, which tells the resolver where to inspect files.
--run-dir, --dir No . Run directory fallback for engine detection. Example: --run-dir runs/job1, which is used when --input is not enough to resolve context.
--control, --file No control Path to control file. Example: --control runs/job1/control, which reads that specific control file instead of the default one.
--log No Logging level. Example: --log verbose, which prints more runtime details. verbose, quiet
--run-id No Run identifier for run-scoped layout (e.g., run_91ac0e).
--project-root No Project root that contains inputs/, data/, analysis/, etc.
--analysis-id No Optional analysis artifact id; defaults to run id.
key No Control key to look up. Example: nmdit, which queries the nmdit parameter value.
--section No Optional section: general, md, mm, ff, outdated. Example: --section md, which narrows lookup to the MD section.
--default No Fallback value if key is missing. Example: --default 0, which prints 0 instead of failing when the key is absent.

Command: gen-control

Arguments

No command-specific arguments found.

Command: gen_template_control

Arguments

No command-specific arguments found.

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.

Flag Required Default Help Choices
--run-id No Run identifier for run-scoped layout (e.g., run_91ac0e).
--project-root No Project root that contains inputs/, data/, analysis/, etc.
--analysis-id No Optional analysis artifact id; defaults to run id.
--output No control Output filename under /input/. Example: --output control.fast, which writes the generated template with that filename.
--copy-to-dot No Also copy the generated control file to the current directory. Example: --copy-to-dot, which keeps an extra copy beside where you run the command.
--parameter No Control parameter key to override (repeatable, pair with --value). Example: --parameter nmdit, which selects the key to change.
--value No Override value for the corresponding --parameter entry. Example: --value 100000, which sets the new value for the paired key.
--engine No reaxff Engine type for control IO. Example: --engine reaxff, which applies ReaxFF-specific control-file handling. reaxff
--input No . Input file or directory for engine resolution. Example: --input runs/job1, which points resolution to that run location.
--run-dir, --dir No . Run directory fallback for engine detection. Example: --run-dir runs/job1, which acts as backup context for engine detection.
--control, --file No control Path to source control file. Example: --control runs/job1/control, which is the file to read and modify.
--log No Logging level. Example: --log quiet, which suppresses non-essential log output. verbose, quiet