PowderLine Documentation
PowderLine automates powder X-ray diffraction refinement from a declarative JSON “recipe”. It is the application layer over interchangeable refinement engines — GSAS-II by default, or Bruker TOPAS v7 or the open-source easydiffraction — returning standardized, machine-readable result tables. The same recipe runs on any engine, which makes PowderLine a natural fit for interactive, scripted, high-throughput, and autonomous workflows.
New to PowderLine? Start with the Quickstart — the shortest path from a fresh clone to a finished refinement, on Linux or Windows.
User Guide:
- Quickstart
- Getting Started
- Using PowderLine in Other Projects
- Simulating Patterns from Materials Project
- PowderLine Troubleshooting Guide
- Template File Errors
- Missing Required Fields
- Schema Version and Migration Errors
- Asset File Not Found
- GSAS-II Import Error
- easydiffraction Engine Not Installed
- easydiffraction Rejects My Recipe (EasyDiffractionTranslationError)
- Histogram Creation Failed
- Refinement Failed
- Output File Permission Error
- Pydantic Validation Errors
- Parameter Correlation Warnings
- Slow Refinement Performance
- Server Not Starting
- Server Reports Success but Output Files Are Missing
- Environment Issues
- Single Peak Fitting Issues
- For contributors
- Getting More Help
- Schema Evolution History
- Schema 0.26.0: Per-Parameter Refinement Flags Honored (Current)
- Schema 0.25.4: Consistent Failure Metadata
- Schema 0.25.3: Refinement Failure Detection and Windows Support
- Schema 0.25.2: Programmatic Python API
- Schema 0.25.1: Refined Parameters Export + Extended SPF Returns
- Schema 0.25: Simplification
- Schema 0.24: Multi-Strategy Refinement System
- Schema 0.23: Initial Multi-Strategy Exploration
- Schema 0.22: ADP Field Requirements
- Schema 0.21 and Earlier
- Origin (Schema 0.21–0.24)
- Schema Design Philosophy
- Migration Philosophy
- API Reference