Workflow Node Types
Source: src/lib/workflow/node-definitions.ts
Overview
CatGo's workflow engine provides 70+ node types for building computational materials science workflows. Nodes are categorized by function.
Structure Nodes
Structure Input
Load structures from files, databases, or manual input.
Structure Transform
Supercell generation, slab cutting, coordinate transformation.
Structure Filter
Filter structures by composition, symmetry, or properties.
Calculation Nodes
DFT Setup
Configure DFT calculations (VASP, QE, CP2K).
ML Potential
Run calculations with machine learning potentials (MACE, CHGNet, M3GNet).
Optimization
Geometry relaxation with configurable calculators.
Molecular Dynamics
MD simulation configuration and execution.
Analysis Nodes
Electronic Structure
Band structure, DOS, COHP computation.
Property Calculation
Energy, forces, stress, band gap, magnetic moments.
Thermodynamics
Phase stability, formation energy, convex hull.
I/O Nodes
File Reader
Read various input file formats.
File Writer
Write output in configurable formats.
Database Query
Search OPTIMADE, Materials Project, PubChem.
Control Flow Nodes
Loop
Iterate over parameter ranges or structure lists.
Conditional
Branch based on computed properties.
Aggregator
Collect results from parallel branches.