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Running an Analysis

Click Run Phase Search in the toolbar (or Analysis → Run phase search). The content area switches to a live progress page and the Run button becomes Cancel.

The progress page

A pipeline card tracks the run step by step, with an elapsed-time counter:

  1. Pattern loaded
  2. COD query
  3. Downloading reference CIFs — crystallography.net, falling back to the qiserver.ugr.es mirror (skipped when the system is already cached)
  4. Profile fitting
  5. Combinatorial phase search
  6. Rietveld refinement & ranking

Below the card, a warnings area collects non-fatal issues (e.g. individual CIFs that failed to parse) without stopping the run.

Batch queue

When several patterns are loaded, a queue panel lists every file with its state. Files are analysed sequentially with identical settings; one failing file is reported as a warning and the batch continues.

Cancelling

Press Cancel (the transformed Run button). The current refinement finishes its in-flight tasks and stops; anything already completed is kept.

Timing expectations

Situation Typical duration
Small system, CIFs cached A minute or two
First run of a new chemical system + COD download time
Very first run ever + one-time BGMN engine download
Exhaustive search / large system (1000+ CIFs) Substantially longer

The search runs many real Rietveld refinements in parallel (throttled through Ray) — a long runtime on a big phase space is genuine computation, not a hang.

Search budget & best-so-far results

Very large searches are bounded: 30 minutes of wall-clock time or 5000 explored phase combinations, whichever comes first. When the budget is hit the app does not fail — it stops expanding, recovers the best solutions found so far, and shows them with a warning such as:

Search stopped after 1800s (5000 combinations explored) — showing the best matches found so far. Narrow the chemical system or lower Max Phases for a faster, complete search.

So even a pathologically large chemical system always produces a ranked, usable result set.

When the run completes, the app switches to the Results workspace — continue with Results.