Workflow & Orchestration
snap_workflow
General-purpose parametric sweep manager and high-performance computing (HPC) scheduler. Orchestrates multi-stage computational pipelines locally or across Slurm clusters.
- Declarative parametric sweeps & grid expansion
-
Command-line interface (
workflow) with tab completion - Multi-stage DAG dependencies & SLURM submission
- Automatic remote HPC execution & data synchronization
Simulation Compiler
snap_simulate
Declarative HOOMD-blue (v3+) simulation builder and runtime controller. Assembles particle geometries without overlap, configures forces and integrators, and monitors equilibrium.
- Parametric geometry templates (stars, rings, grafted, patchy)
- Automatic rigid & partially rigid body constraints
- Dynamic equilibrium monitoring via autocorrelation analysis
- Adaptive box compression & reversible dynamic bonding