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Quickstart

This is the shortest path from a fresh clone to a finished refinement, on both Linux and Windows. It takes a few minutes, most of which is the one-time environment install.

Prerequisites

  • pixi — the only tool you need to install yourself. It manages the whole environment, including GSAS-II (installed automatically; you do not install GSAS-II separately).
  • git.

The pixi run ... commands below are identical on Linux and Windows — run them in your terminal (bash/zsh on Linux, PowerShell or Command Prompt on Windows) from the repository root.

1. Clone and install

git clone https://github.com/nsls2/PowderLine.git
cd PowderLine
pixi install

pixi install creates the environment and installs GSAS-II. The first run downloads packages and takes a few minutes; later runs are instant.

2. Run an example refinement

PowderLine ships real refinement cases under examples/. Run the LaB6 calibrant:

pixi run kicker examples/example_LaB6/input.json

You'll see progress and a final weighted-profile R-factor (Rwp). That's a complete Rietveld refinement driven entirely by the JSON recipe.

3. Read the output

Results are written to examples/example_LaB6/output/:

File What it is
refined_parameters.csv Every refined parameter with its ESD (9-column table)
LaB6_unit_cell_report.csv Unit-cell parameters + ESDs for the phase
LaB6_peak_list_report.csv Reflection list (hkl, d-spacing, 2θ, intensity)
fit_profile.txt Observed / calculated / background / difference intensities
dummy.lst Human-readable GSAS-II log — open this first for Rwp and parameter tables
dummy.gpx GSAS-II project file — reopen it in the GSAS-II GUI to inspect visually

Open dummy.lst in any text editor to see the refinement summary, or load dummy.gpx in GSAS-II to explore the fit graphically.

4. Validate a recipe (no refinement)

To check that a recipe is well-formed without running it:

pixi run kicker --validate-only examples/example_LaB6/input.json

This is the fastest way to confirm your own recipe is valid before a full run.

5. Make it your own

  • Copy an example directory (e.g. examples/example_LaB6/) and edit its input.json — replace the xrd_data, structure, and refinement flags with your own. examples/example_template/ is a blank skeleton to start from.
  • Send results elsewhere with --output DIR.
  • See more detail in each example's DESCRIPTION.md.

Next steps

  • Getting Started — full recipe structure, every output file, and the powderline.run() Python API.
  • Troubleshooting — if a run fails or a recipe is rejected.
  • Schema History — the recipe schema (current: 0.26.0) and how to migrate older recipes.