docs: US spelling, models refined against data, and review corrections

AGENTS.md

@@ -5,7 +5,7 @@ contributors). Tool-specific files (`CLAUDE.md`) only point here. This file
 links the page that owns each topic instead of restating it.
 
 PowderLine runs powder diffraction refinements from a **recipe** (structured
-data: a dict, serialised as JSON). A recipe names one engine and one workflow
+data: a dict, serialized as JSON). A recipe names one engine and one workflow
 in `schema_name` (`gsasii.rietveld`, `gsasii.spf`, `topas.rietveld`,
 `topas.spf`, `easydiffraction.rietveld`) and is written in that engine's own
 terms and units. `powderline.run()` and the `powderline` CLI hand it to the
@@ -20,7 +20,7 @@ statistics. Nothing is translated between engines.
 - `docs/engines/*.md` + `docs/catalog/engine_behaviour.yaml` — what each
   engine does and PowderLine's policy (`EB-NN`).
 - `docs/reference/known-issues.md` + `docs/catalog/known_issues.yaml` —
-  known, deliberately deferred behaviours (`KI-NN`). Check before "fixing" a
+  known, deliberately deferred behaviors (`KI-NN`). Check before "fixing" a
   quirk.
 - The code under `src/` and `pixi.toml`: where a page and the code disagree,
   the code wins; report the discrepancy.
@@ -94,12 +94,12 @@ Detail: `docs/development/contributing.md`.
 `src/powderline/gateways/gsasii/{helpers,project,setters,executors,extractors,constraints}.py`
 do GSAS-II's project-dictionary work. Rules (`docs/development/policies.md#frozen-gsas-ii-code`):
 
-- A behaviour-changing edit needs the maintainers' explicit consent. An agent
+- A behavior-changing edit needs the maintainers' explicit consent. An agent
   never makes one on its own: propose it, with its reason and proof.
 - Comment and docstring edits need no consent. Don't leave outdated comments.
 - After **any** edit, `pixi run update-code-hash` (the hash covers raw bytes;
   `tests/test_code_hash.py` guards it).
-- New behaviour goes into the non-frozen modules (`fit_report`, `sites`,
+- New behavior goes into the non-frozen modules (`fit_report`, `sites`,
   `routing`, `paths`, `gateway`).
 - Replace the GSAS-II server after any edit it runs (a stale server is
   detected: skipped in `auto` mode, refused in `server` mode):
@@ -139,7 +139,7 @@ do GSAS-II's project-dictionary work. Rules (`docs/development/policies.md#froze
   `docs/concepts/results.md`.
 - Every failure raises `EngineExecutionError` or `ExecutionBackendError`; a
   gateway never returns a failed result — `docs/development/adding-an-engine.md`.
-- Every intentional behaviour change is deliberate; references move only with
+- Every intentional behavior change is deliberate; references move only with
   an equivalence check — `docs/development/policies.md`.
 - Docs follow the writing rules in
   `docs/development/contributing.md#writing-documentation`.

CHANGELOG.md

@@ -95,15 +95,15 @@ limitations are listed in the [known-issues register](docs/reference/known-issue
 - Examples: per-engine recipes under `examples/<case>/{topas,easydiffraction}/`,
   `example_LaB6_temperature_series` (sequential refinement), `example_LaB6_ionic`
   and `example_LaB6_textured`, with easydiffraction references.
-- Documentation, organised by reader: Get started, Concepts, How-to guides,
+- Documentation, organized by reader: Get started, Concepts, How-to guides,
   Examples, Engines, Reference and Development, on pydata-sphinx-theme with
   diagrams and per-engine tabs ([docs](https://nsls2.github.io/PowderLine/)).
   Among its pages: [outputs](docs/reference/outputs.md),
   [fields](docs/reference/fields.md), [validation](docs/concepts/validation.md),
-  [engine behaviour](docs/engines/index.md),
+  [engine behavior](docs/engines/index.md),
   [cross-engine comparison](docs/concepts/comparing-engines.md) and
   [policies](docs/development/policies.md).
-- Every engine behaviour (`EB-NN`) and known issue (`KI-NN`) has its own
+- Every engine behavior (`EB-NN`) and known issue (`KI-NN`) has its own
   entry and link, listed in the [ID index](docs/reference/ids.md). Known
   issues KI-19 to KI-21 cover the GSAS-II server's lifetime, its state
   directory and a race in `gsas-server stop`
@@ -283,7 +283,7 @@ The pre-refactor baseline; unified recipe schema 0.26.0.
 
 ### Fixed
 - GSAS-II's refinement failure message is surfaced instead of a silent
-  no-Rwp result; `run()` normalisation no longer crashes on null tables from
+  no-Rwp result; `run()` normalization no longer crashes on null tables from
   server failure responses (#3).
 
 ## [0.1.0] - 2026-08-17

CONTRIBUTING.md

@@ -25,7 +25,7 @@ pixi run test                           # the engine-free suites
   when they are stale).
 - The frozen GSAS-II modules
   (`src/powderline/gateways/gsasii/{helpers,project,setters,executors,extractors,constraints}.py`)
-  change behaviour only with the maintainers' explicit consent. Comment and
+  change behavior only with the maintainers' explicit consent. Comment and
   docstring edits are fine. After any edit, run `pixi run update-code-hash`.
 - `examples/**/output/` is tracked on purpose (regression references). It
   moves only as a deliberate, reviewed change.

README.md

@@ -80,7 +80,7 @@ walks through them.
 | Engine | Workflows | Runs on |
 |---|---|---|
 | GSAS-II 5.7.9 | Rietveld, single-peak fitting | Linux, Windows, macOS\* |
-| TOPAS 6 | Rietveld, single-peak fitting | Windows with a TOPAS licence (input files are written anywhere) |
+| TOPAS 6 | Rietveld, single-peak fitting | Windows with a TOPAS license (input files are written anywhere) |
 | easydiffraction 0.21.1 | Rietveld | Linux, Windows, macOS\* |
 
 \* macOS (Apple Silicon) is expected to work but is not routinely tested.
@@ -106,7 +106,7 @@ Full references, including the calculators and gemmi, are on
 [Citing PowderLine](https://nsls2.github.io/PowderLine/about/citing.html).
 Machine-readable metadata is in [`CITATION.cff`](CITATION.cff).
 
-## Contributing and licence
+## Contributing and license
 
 See the [developer guide](https://nsls2.github.io/PowderLine/development/).
-BSD 3-Clause licence, see [LICENSE](LICENSE).
+BSD 3-Clause license, see [LICENSE](LICENSE).

docs/_generated/cross_engine_comparison.json

@@ -247,7 +247,7 @@
     "value": 4.156826,
     "esd": 4e-05,
     "label": "NIST SRM 660c",
-    "note": "certificate 2015-10-29: 0.4156826(8) nm, k = 2, 22.5 \u00b0C"
+    "note": "certificate 2015-10-29: 0.415\u202f682\u202f6 nm \u00b1 0.000\u202f008 nm, expanded uncertainty k = 2, 22.5 \u00b0C"
    }
   },
   "DRX_33": {
@@ -558,8 +558,8 @@
   }
  ],
  "generated": {
-  "date": "2026-11-05",
-  "commit": "b6cee8a",
-  "no_run": false
+  "date": "2026-11-06",
+  "commit": "72a539a",
+  "no_run": true
  }
 }

docs/_generated/cross_engine_comparison.md

@@ -16,7 +16,7 @@ Fit window and points: 3767 points (every engine scores the same points).
 | easydiffraction | LaB6 | a | 4.157175(18) Å | -10 | -1.5 | +84 | +8.0 |
 | easydiffraction | LaB6 | a | 4.157495(17) Å | +67 | +10.2 | +161 | +15.4 |
 
-Reference for the NIST columns: NIST SRM 660c, a = 4.156826 Å (certificate 2015-10-29: 0.4156826(8) nm, k = 2, 22.5 °C; standard uncertainty 4e-05 Å used for σ).
+Reference for the NIST columns: NIST SRM 660c, a = 4.156826 Å (certificate 2015-10-29: 0.415 682 6 nm ± 0.000 008 nm, expanded uncertainty k = 2, 22.5 °C; standard uncertainty 4e-05 Å used for σ).
 
 ### DRX_33
 
@@ -59,4 +59,4 @@ Fit window and points: 3767 points (every engine scores the same points).
 - GSAS-II 5.7.9: run 2026-11-05 (PowderLine 0.2.0, Python 3.13.16); `execution_mode='subprocess'`.
 - TOPAS: TOPAS-64 Version 6 goldens (`tests/data/topas/native/golden/6/`, TOPAS machine runs of 2026-10-09); **not executed for this page**: the rows are the gateway's result built from the committed files.
 - easydiffraction goldens (`tests/data/easydiffraction/native/golden/`, runs of 2026-10-09): easydiffraction 0.21.1, cryspy 0.13.0, crysfml 0.8.0, lmfit 1.3.4, numpy 2.4.6, scipy 1.18.0.
-- Table generated 2026-11-05 by `scripts/cross_engine_comparison.py` at commit `b6cee8a`.
+- Table generated 2026-11-06 by `scripts/cross_engine_comparison.py` at commit `72a539a` in `--no-run` mode (GSAS-II rows from the committed JSON record).

docs/_generated/eb_all.md

@@ -44,6 +44,6 @@
 
 {bdg-secondary}`documented` · GSAS-II 5.7.9; easydiffraction 0.21.1 (CrysPy 0.13.0, CrysFML 0.8.0)
 
-**What happens:** Lattice parameters agree between GSAS-II and easydiffraction when axial asymmetry is modelled physically (FCJ). With a symmetric profile they shift by +67 to +91 ppm, whichever calculator runs it.
+**What happens:** Lattice parameters agree between GSAS-II and easydiffraction when axial asymmetry is modeled physically (FCJ). With a symmetric profile they shift by +67 to +91 ppm, whichever calculator runs it.
 
 **PowderLine does:** Documented on the cross-engine comparison. Rwp compares models fitted to the same points, not engines.

docs/_generated/eb_easydiffraction.md

@@ -178,7 +178,7 @@
 
 {bdg-success}`handled` · easydiffraction 0.21.1
 
-**easydiffraction does:** When a fit starts, easydiffraction gives an unbounded side its physical limit: cell lengths 0–30 Å, angles 0–180°, occupancy 0–1, `adp_iso` and U11/U22/U33 0–10 Ų, scale, wavelength and μR ≥ 0. It refuses a value outside a physical limit at input, even when fixed, so no cell over 30 Å can be modelled. lmfit moves a start outside its bounds onto the bound without a message.
+**easydiffraction does:** When a fit starts, easydiffraction gives an unbounded side its physical limit: cell lengths 0–30 Å, angles 0–180°, occupancy 0–1, `adp_iso` and U11/U22/U33 0–10 Ų, scale, wavelength and μR ≥ 0. It refuses a value outside a physical limit at input, even when fixed, so no cell over 30 Å can be modeled. lmfit moves a start outside its bounds onto the bound without a message.
 
 **PowderLine does:** A stated bound replaces the physical limit on its side, and `null` keeps it. A value outside a physical limit is a validation error. A refined value that ends within 1e-6 (relative) of a bound or physical limit gets a warning. For a limit of 0, the test is within 1e-6 of the starting value.
 
@@ -191,9 +191,9 @@
 
 {bdg-success}`handled` · easydiffraction 0.21.1 (CrysPy 0.13.0, CrysFML 0.8.0)
 
-**easydiffraction does:** Both calculators model the Kα doublet, the Lorentz-polarization factor 1 − p + p cos²2θ_m cos²2θ, the 2θ offset, sample displacement and transparency, and Hewat cylinder absorption. A second wavelength alone does nothing. 2θ_m acts only with p > 0. GSAS-II's polarization P is easydiffraction's 1 − p: copying P to p is a 6.6 % intensity error at 15° 2θ.
+**easydiffraction does:** Both calculators model the Kα doublet, the Lorentz factor and the polarization factor 1 − p + p cos²2θ_m cos²2θ, the 2θ offset, sample displacement and transparency, and Hewat cylinder absorption. A second wavelength alone does nothing. 2θ_m acts only with p > 0. GSAS-II's polarization P is easydiffraction's 1 − p: copying P to p is a 6.6 % intensity error at 15° 2θ.
 
-**PowderLine does:** Every correction is a recipe slot; left out means not modelled. The schema requires both Kα2 fields or neither. The hand-derived per-engine recipes state p = 1 − P.
+**PowderLine does:** Every correction is a recipe slot; left out means not modeled. The schema requires both Kα2 fields or neither. The hand-derived per-engine recipes state p = 1 − P.
 
 **You see:** validation error
 
@@ -228,9 +228,9 @@
 
 {bdg-secondary}`documented` · easydiffraction 0.21.1 (CrysPy 0.13.0)
 
-**easydiffraction does:** CrysPy's texture correction is not volume-normalised, so every textured-to-untextured intensity ratio carries the constant r^1.5. With `march_random_fract` = 0 the scale absorbs it, and the refined `march_r` is the same r as GSAS-II's. With f > 0 the correction is (1 − f)·r^1.5·A + f, and the refined r and f are not GSAS-II's quantities.
+**easydiffraction does:** CrysPy's texture correction is not volume-normalized, so every textured-to-untextured intensity ratio carries the constant r^1.5. With `march_random_fract` = 0 the scale absorbs it, and the refined `march_r` is the same r as GSAS-II's. With f > 0 the correction is (1 − f)·r^1.5·A + f, and the refined r and f are not GSAS-II's quantities.
 
-**PowderLine does:** Documented. A test compares normalised ratios with GSAS-II's March–Dollase correction.
+**PowderLine does:** Documented. A test compares normalized ratios with GSAS-II's March–Dollase correction.
 
 ### Data and the fit window
 
@@ -336,7 +336,7 @@
 
 {bdg-secondary}`documented` · easydiffraction 0.21.1 (CrysFML 0.8.0)
 
-**easydiffraction does:** Relative to m·|F|²·Lorentz, CrysFML's integrated intensities drift by −4 % from 3° to 15° 2θ. This biases `Uiso` by about +0.001 Ų.
+**easydiffraction does:** Relative to m·|F|²·Lorentz, CrysFML's integrated intensities drift by −4 % from 3° to 15° 2θ. A drift this size is worth about 0.001 Ų of `Uiso`; a refinement compensates by lowering `Uiso`.
 
 **PowderLine does:** The calculator is recorded in every result.
 
@@ -345,7 +345,7 @@
 
 {bdg-secondary}`documented` · easydiffraction 0.21.1 (CrysPy 0.13.0, CrysFML 0.8.0)
 
-**easydiffraction does:** On GSAS-II-calculated LaB6 patterns, easydiffraction refines La's Uiso 10–22 % low. B's Uiso, the thermal expansion and GoF ≈ 1 agree. The cause is the series' profile: GSAS-II clamps its Lorentzian width to 0.001 centideg above about 10.7°, so the high-angle peaks are pure Gaussian. Neither a symmetric pseudo-Voigt nor TCH can represent that, and `Uiso` absorbs the mismatch. Simulated with a profile easydiffraction can represent, CrysPy's La Uiso is 0.00863 against 0.00858 programmed. CrysFML's is 0.00823 (−4 %), the size of its intensity drift ({ref}`EB-78 <eb-78>`).
+**easydiffraction does:** On GSAS-II-calculated LaB6 patterns, easydiffraction refines La's Uiso 10–22 % low. B's Uiso, the thermal expansion and GoF ≈ 1 agree. Most of it comes from the series' profile: GSAS-II clamps its Lorentzian width to 0.001 centideg above about 10.7°, so the high-angle peaks are pure Gaussian. Neither a symmetric pseudo-Voigt nor TCH can represent that, and `Uiso` absorbs the mismatch. Simulated with a profile easydiffraction can represent, CrysPy's La Uiso is 0.00863 against 0.00858 programmed. CrysFML's is 0.00823 (−4 %); its remaining profile mismatch and its intensity drift ({ref}`EB-78 <eb-78>`) both act on `Uiso`, and the two were not separated.
 
 **PowderLine does:** Documented, no code change. Across engines, compare cells, with the {ref}`EB-88 <eb-88>`-size offsets in mind, and the expansion. Absolute `Uiso` agrees only when the profile models agree.
 

docs/_generated/eb_gsasii.md

@@ -110,7 +110,7 @@
 
 **GSAS-II does:** GSAS-II carries negative `Uiso` and `Uij` values and refines from them.
 
-**PowderLine does:** Core has no sign rule for ADPs: a negative ADP can compensate for an unmodelled effect.
+**PowderLine does:** Core has no sign rule for ADPs: a negative ADP can compensate for an unmodeled effect.
 
 (eb-20)=
 #### EB-20 · Any occupancy is accepted

docs/_generated/eb_topas.md

@@ -121,7 +121,7 @@
 
 {bdg-success}`handled` · TOPAS 6
 
-**TOPAS does:** The `_LIMIT_MIN` and `_LIMIT_MAX` markers TOPAS 6 writes are mislabelled or spurious.
+**TOPAS does:** The `_LIMIT_MIN` and `_LIMIT_MAX` markers TOPAS 6 writes are mislabeled or spurious.
 
 **PowderLine does:** The at-limit warning is judged from the final values and the limits the writer knows, not from TOPAS's markers.
 
@@ -145,7 +145,7 @@
 
 **TOPAS does:** TCHZ_Peak_Type combines a Gaussian width G and a Lorentzian width L = X·tanθ + Y/cosθ into one FWHM. With a fixed X < 0, TOPAS 6 neither takes |X| nor clamps it at 0. X = −0.01 runs, and the profile differs from X = 0. X = −0.1 makes the width negative at the top of the window, and TOPAS writes no results: a negative convolution FWHM stops TOPAS.
 
-**PowderLine does:** PowderLine honours what TOPAS computes: a negative Lorentzian part passes while the total width is positive. With `TCHZ_Peak_Type`, the total width at the recipe's starting values must be positive at every data point of the fit window. Otherwise validation fails and names X, Y and the 2θ where the width is not positive. An output recipe whose refined values break the rule is not valid.
+**PowderLine does:** PowderLine honors what TOPAS computes: a negative Lorentzian part passes while the total width is positive. With `TCHZ_Peak_Type`, the total width at the recipe's starting values must be positive at every data point of the fit window. Otherwise validation fails and names X, Y and the 2θ where the width is not positive. An output recipe whose refined values break the rule is not valid.
 
 **You see:** validation error `topas_tchz_width_not_positive`, `output_recipe_not_valid`