Workflows API
This section documents ReaxKit workflow modules (CLI-facing orchestration layer). Workflows parse user arguments, load data/adapters, execute tasks, and route outputs.
Structure
Workflow docs are organized into:
- top-level domain workflows
file_toolsworkflows, which are specific to file-based tasks (e.g. file conversion, file generation, data extraction)metaworkflows, which are cross-cutting workflows related to CLI management, help, and introspectionpresentationworkflows, which are focused on visualizing and presenting datastudy_designworkflows, which is a new category focused on study design (i.e., systematically generating and executing a series of simulations along with their analyses)
Module Index
Top-Level Workflows
- connectivity_workflow
- electrostatics_workflow
- kinematics_workflow
- molecular_analysis_workflow
- timeseries_workflow
- trajectory_workflow
File Tools
- addmol_workflow
- charges_workflow
- control_workflow
- eregime_workflow
- ffield_workflow
- fort7_workflow
- fort83_workflow
- geo_workflow
- kopple2_workflow
- params_workflow
- trainset_workflow
- tregime_workflow
- vregime_workflow
- xmolout_workflow