essdiffraction 26.6.0__tar.gz → 26.8.0__tar.gz

{essdiffraction-26.6.0/src/essdiffraction.egg-info → essdiffraction-26.8.0}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: essdiffraction
-Version: 26.6.0
+Version: 26.8.0
 Summary: Diffraction data reduction for the European Spallation Source
 Author: Scipp contributors
 License-Expression: BSD-3-Clause
@@ -21,15 +21,10 @@ Requires-Python: >=3.11
 Description-Content-Type: text/markdown
 License-File: LICENSE
 Requires-Dist: dask>=2022.1.0
-Requires-Dist: essreduce>=26.6.0
 Requires-Dist: graphviz>=0.20
+Requires-Dist: essreduce>=26.6.0
 Requires-Dist: numpy>=2
-Requires-Dist: plopp>=26.2.0
-Requires-Dist: pythreejs>=2.4.1
-Requires-Dist: sciline>=25.04.1
-Requires-Dist: scipp>=25.11.0
-Requires-Dist: scippneutron>=26.3.0
-Requires-Dist: scippnexus>=23.12.0
+Requires-Dist: plopp>=26.5.0
 Requires-Dist: tof>=25.12.0
 Requires-Dist: ncrystal[cif]>=4.1.0
 Requires-Dist: spglib!=2.7,>=2.0.0
@@ -38,6 +33,8 @@ Requires-Dist: pandas>=2.1.2; extra == "test"
 Requires-Dist: pooch>=1.5; extra == "test"
 Requires-Dist: pytest>=7.0; extra == "test"
 Requires-Dist: ipywidgets>=8.1.7; extra == "test"
+Requires-Dist: anywidget>=0.8.0; extra == "test"
+Requires-Dist: pythreejs>=2.4.1; extra == "test"
 Provides-Extra: docs
 Requires-Dist: autodoc-pydantic>=2.0.0; extra == "docs"
 Requires-Dist: ipykernel>=6.20.0; extra == "docs"
@@ -54,6 +51,7 @@ Requires-Dist: sphinx-copybutton>=0.5.2; extra == "docs"
 Requires-Dist: sphinx-design>=0.5.0; extra == "docs"
 Requires-Dist: sphinxcontrib-bibtex>=2.5.0; extra == "docs"
 Requires-Dist: pyarrow>=12.0.0; extra == "docs"
+Requires-Dist: pythreejs>=2.4.1; extra == "docs"
 Dynamic: license-file
 
 [![Contributor Covenant](https://img.shields.io/badge/Contributor%20Covenant-2.1-4baaaa.svg)](CODE_OF_CONDUCT.md)

{essdiffraction-26.6.0 → essdiffraction-26.8.0}/docs/api-reference/index.md

@@ -1,8 +1,25 @@
 # API Reference
 
+## ESSdiffraction
+
+### Submodules
+
+```{eval-rst}
+.. currentmodule:: ess.diffraction
+
+.. autosummary::
+   :toctree: ../generated/modules
+   :template: module-template.rst
+   :recursive:
+
+   pdf
+   peaks
+```
+
 ## ESSpowder
 
 ### Module Attributes
+
 ```{eval-rst}
 .. currentmodule:: ess.powder
 
@@ -37,9 +54,7 @@
    grouping
    logging
    masking
-   peaks
    smoothing
-   transform
    types
 ```
 
@@ -47,7 +62,6 @@
 
 ### Workflows
 
-
 ```{eval-rst}
 .. currentmodule:: ess.dream
 
@@ -103,15 +117,20 @@
 
 ### Workflows
 
-
 ```{eval-rst}
 .. currentmodule:: ess.beer
 
 .. autosummary::
    :toctree: ../generated/functions
 
+   BeerMcStasWorkflowPulseShaping
+   BeerMcStasWorkflowPulseShapingAnalytical
    BeerModMcStasWorkflowKnownPeaks
    BeerModMcStasWorkflow
+   BeerPowderWorkflow
+   BeerPowderWorkflowAnalytical
+   BeerPowderMcStasWorkflow
+   BeerPowderMcStasWorkflowAnalytical
 ```
 
 ### Top-level functions
@@ -122,7 +141,8 @@
 .. autosummary::
    :toctree: ../generated/functions
 
-    load_beer_mcstas
+   dhkl_peaks_from_cif
+   load_beer_mcstas
 ```
 
 ### Submodules
@@ -137,6 +157,7 @@
    conversions
    data
    io
+   mcstas
    workflow
 ```
 
@@ -144,7 +165,6 @@
 
 ### Workflows
 
-
 ```{eval-rst}
 .. currentmodule:: ess.magic
 

{essdiffraction-26.6.0 → essdiffraction-26.8.0}/docs/conf.py

@@ -74,7 +74,7 @@ intersphinx_mapping = {
     "pydantic": ("https://docs.pydantic.dev/latest", None),
     "python": ("https://docs.python.org/3", None),
     # Scipp:
-    "essreduce": ("https://scipp.github.io/essreduce", None),
+    "essreduce": ("https://scipp.github.io/ess/reduce", None),
     "plopp": ("https://scipp.github.io/plopp", None),
     "sciline": ("https://scipp.github.io/sciline", None),
     "scipp": ("https://scipp.github.io/", None),
@@ -181,7 +181,7 @@ html_theme_options = {
         "image_dark": "_static/logo-dark.svg",
     },
     "external_links": [
-        {"name": "ESSreduce", "url": "https://scipp.github.io/essreduce"},
+        {"name": "ESSreduce", "url": "https://scipp.github.io/ess/reduce"},
         {"name": "Plopp", "url": "https://scipp.github.io/plopp"},
         {"name": "Sciline", "url": "https://scipp.github.io/sciline"},
         {"name": "Scipp", "url": "https://scipp.github.io"},
@@ -249,8 +249,12 @@ nbsphinx_execute_arguments = [
 # build already tests if those plots can be made.
 # So we simply disable plots in doctests.
 doctest_global_setup = """
+# Private import because of https://github.com/mctools/ncrystal/issues/361
+from NCrystal._common import set_ncrystal_print_fct
 import numpy as np
 
+set_ncrystal_print_fct(lambda *args, **kwargs: None)
+
 try:
     import scipp as sc
 

essdiffraction-26.8.0/docs/user-guide/beer/beer_powder_mcstas_analytical.ipynb

@@ -0,0 +1,345 @@
+{
+ "cells": [
+  {
+   "cell_type": "markdown",
+   "id": "0",
+   "metadata": {},
+   "source": [
+    "# BEER McStas powder data reduction\n",
+    "\n",
+    "- Audience: BEER users reducing McStas pulse-shaping powder data\n",
+    "- Prerequisites: Basic knowledge of Scipp and Sciline workflows\n",
+    "\n",
+    "This guide reduces a McStas silicon-in-vanadium-can sample run using matching vanadium and empty-can runs. The result is `EmptyCanSubtractedIofDspacing`, the normalized intensity as a function of $d$-spacing after subtracting the empty can."
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "1",
+   "metadata": {},
+   "source": [
+    "The example files are downloaded through the ESSdiffraction data registry. To run the notebook you will have to install `pooch` to access them: `pip install pooch`."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "2",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "%matplotlib ipympl\n",
+    "import scipp as sc\n",
+    "\n",
+    "from ess import beer, powder\n",
+    "import ess.beer.data  # noqa: F401\n",
+    "from ess.beer.types import DetectorBank\n",
+    "from ess.diffraction.peaks import dspacing_peaks_from_cif\n",
+    "from ess.powder.types import *"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "3",
+   "metadata": {},
+   "source": [
+    "## Configure the workflow\n",
+    "\n",
+    "Start with the BEER powder McStas workflow and set the run files. We use monitor-histogram normalization here because the McStas files include a wavelength monitor."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "4",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "workflow = beer.BeerPowderMcStasWorkflowAnalytical(\n",
+    "    run_norm=powder.RunNormalization.monitor_histogram\n",
+    ")\n",
+    "\n",
+    "workflow[Filename[SampleRun]] = beer.data.mcstas_powder_silicon_in_vanadium_can()\n",
+    "workflow[Filename[VanadiumRun]] = beer.data.mcstas_powder_vanadium()\n",
+    "workflow[Filename[EmptyCanRun]] = beer.data.mcstas_powder_empty_can()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "5",
+   "metadata": {},
+   "source": [
+    "Next set the detector bank and the $d$-spacing range. The notebook only reduces the north bank and only histograms the range from 0.6 Å to 2.0 Å."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "6",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "workflow[DetectorBank] = DetectorBank.north\n",
+    "workflow[DspacingBins] = sc.linspace(\"dspacing\", 0.6, 2.0, 701, unit=\"angstrom\")"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "7",
+   "metadata": {},
+   "source": [
+    "To keep the events in the output, to allow post reduction filtering or other processing, set `KeepEvents` to `True`."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "8",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "workflow[KeepEvents[SampleRun]] = KeepEvents(True)\n",
+    "workflow[KeepEvents[VanadiumRun]] = KeepEvents(True)\n",
+    "workflow[KeepEvents[EmptyCanRun]] = KeepEvents(True)\n",
+    "\n",
+    "workflow[MaskedDetectorIDs] = MaskedDetectorIDs({})\n",
+    "workflow[UncertaintyBroadcastMode] = UncertaintyBroadcastMode.drop"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "9",
+   "metadata": {},
+   "source": [
+    "A finer region of interest can be applied with the standard powder masks. Mask callables return `True` for values to remove. This example keeps a broad two-theta range for the selected detector data and leaves the other masks disabled."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "10",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "two_theta_min = sc.scalar(76.0, unit=\"deg\").to(unit=\"rad\")\n",
+    "two_theta_max = sc.scalar(104.0, unit=\"deg\").to(unit=\"rad\")\n",
+    "\n",
+    "workflow[TwoThetaMask] = lambda two_theta: (two_theta < two_theta_min) | (\n",
+    "    two_theta > two_theta_max\n",
+    ")\n",
+    "workflow[TofMask] = None\n",
+    "workflow[WavelengthMask] = None"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "11",
+   "metadata": {},
+   "source": [
+    "Some events can have ambiguous wavelength assignments. We first keep all detector events so the baseline spectrum shows the full result."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "12",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "workflow[LookupTableRelativeErrorThreshold] = {\n",
+    "    \"detector\": float(\"inf\"),\n",
+    "    \"monitor_bunker\": float(\"inf\"),\n",
+    "    \"monitor_cave\": float(\"inf\"),\n",
+    "}"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "13",
+   "metadata": {},
+   "source": [
+    "## Compute the empty-can-subtracted spectrum"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "14",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "iof_dspacing = workflow.compute(EmptyCanSubtractedIofDspacing)\n",
+    "histogram = iof_dspacing.hist()\n",
+    "histogram"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "15",
+   "metadata": {},
+   "source": [
+    "Compute the expected silicon peak positions from the CIF and draw the peaks that fall in the plotted $d$ range."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "16",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "silicon_peaks = dspacing_peaks_from_cif(\"codid::1526655\").coords[\"dspacing\"]\n",
+    "silicon_peaks = silicon_peaks[\n",
+    "    (silicon_peaks > histogram.coords[\"dspacing\"].min())\n",
+    "    & (silicon_peaks < histogram.coords[\"dspacing\"].max())\n",
+    "]\n",
+    "\n",
+    "fig = histogram.plot(\n",
+    "    title=\"Intensity over dspacing\",\n",
+    "    xlabel=r\"$d$-spacing [$\\AA$]\",\n",
+    "    ylabel=f\"Intensity [{histogram.unit}]\",\n",
+    "    xmin=sc.scalar(0.6, unit=\"angstrom\"),\n",
+    "    xmax=sc.scalar(2.0, unit=\"angstrom\"),\n",
+    ")\n",
+    "\n",
+    "ymin, ymax = fig.ax.get_ylim()\n",
+    "for peak in silicon_peaks.values:\n",
+    "    fig.ax.axvline(peak, color=\"black\", alpha=0.25, linewidth=1)\n",
+    "\n",
+    "fig.ax.set_ylim(ymin, ymax)\n",
+    "fig"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "17",
+   "metadata": {},
+   "source": [
+    "## Reduce frame-overlap artifacts\n",
+    "\n",
+    "The detector wavelength-assignment relative-error threshold removes events in regions where the wavelength assignment is ambiguous. The thresholds are set separately for the detector and the monitors."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "18",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "thresholded_workflow = workflow.copy()\n",
+    "thresholded_workflow[LookupTableRelativeErrorThreshold] = {\n",
+    "    \"detector\": 0.005,\n",
+    "    \"monitor_bunker\": float(\"inf\"),\n",
+    "    \"monitor_cave\": float(\"inf\"),\n",
+    "}\n",
+    "\n",
+    "thresholded_histogram = thresholded_workflow.compute(\n",
+    "    EmptyCanSubtractedIofDspacing\n",
+    ").hist()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "19",
+   "metadata": {},
+   "source": [
+    "The threshold removes events in specific regions of scattering angle and wavelength. We can see this directly by comparing `CorrectedDetector` before and after applying the threshold."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "20",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "unfiltered_detector = workflow.compute(CorrectedDetector[SampleRun])\n",
+    "filtered_detector = thresholded_workflow.compute(CorrectedDetector[SampleRun])\n",
+    "\n",
+    "two_theta_bins = sc.linspace(\"two_theta\", 76.0, 104.0, 201, unit=\"deg\").to(\n",
+    "    unit=\"rad\"\n",
+    ")\n",
+    "wavelength_bins = sc.linspace(\"wavelength\", 0.8, 3.2, 241, unit=\"angstrom\")\n",
+    "\n",
+    "unfiltered_map = unfiltered_detector.hist(\n",
+    "    two_theta=two_theta_bins,\n",
+    "    wavelength=wavelength_bins,\n",
+    "    dim=unfiltered_detector.dims,\n",
+    ")\n",
+    "filtered_map = filtered_detector.hist(\n",
+    "    two_theta=two_theta_bins,\n",
+    "    wavelength=wavelength_bins,\n",
+    "    dim=filtered_detector.dims,\n",
+    ")"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "21",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "filtered_map.plot(title=\"Kept by threshold\", norm=\"log\")"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "22",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "(unfiltered_map - filtered_map).plot(title=\"Removed by threshold\", norm=\"log\")"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "23",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "fig = sc.plot(\n",
+    "    {\n",
+    "        \"baseline\": histogram,\n",
+    "        \"detector relative error < 0.02\": thresholded_histogram,\n",
+    "    },\n",
+    "    xlabel=r\"$d$-spacing [$\\AA$]\",\n",
+    "    ylabel=f\"Intensity [{histogram.unit}]\",\n",
+    "    xmin=sc.scalar(0.6, unit=\"angstrom\"),\n",
+    "    xmax=sc.scalar(2.0, unit=\"angstrom\"),\n",
+    ")\n",
+    "\n",
+    "ymin, ymax = fig.ax.get_ylim()\n",
+    "for peak in silicon_peaks.values:\n",
+    "    fig.ax.axvline(peak, color=\"black\", alpha=0.25, linewidth=1)\n",
+    "\n",
+    "fig.ax.set_ylim(ymin, ymax)\n",
+    "fig"
+   ]
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 3 (ipykernel)",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.11.13"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 5
+}

{essdiffraction-26.6.0 → essdiffraction-26.8.0}/docs/user-guide/beer/index.md

@@ -18,6 +18,20 @@
 ```
 :::
 
+:::{grid-item-card} Powder McStas data reduction
+:link: beer_powder_mcstas_analytical.ipynb
+:text-align: center
+
+```{image} ../../_static/thumbnails/beer_mcstas_light.svg
+:class: only-light
+:width: 75%
+```
+```{image} ../../_static/thumbnails/beer_mcstas_dark.svg
+:class: only-dark
+:width: 75%
+```
+:::
+
 ::::
 
 ```{toctree}
@@ -26,4 +40,5 @@ hidden:
 ---
 
 beer_modulation_mcstas
+beer_powder_mcstas_analytical
 ```

{essdiffraction-26.6.0 → essdiffraction-26.8.0}/docs/user-guide/common/vanadium_processing.ipynb

@@ -196,7 +196,7 @@
     "Importantly, we remove variances from the data.\n",
     "If we kept the variances, subtracting the fitted models would introduce correlations between the data points.\n",
     "This corresponds to [UncertaintyBroadcastMode.drop](../../generated/modules/ess.powder.types.UncertaintyBroadcastMode.rst) in the main workflow.\n",
-    "See also the [guide in ESSreduce](https://scipp.github.io/essreduce/user-guide/reduction-workflow-guidelines.html#s-8-propagation-of-uncertainties-in-broadcast-operations-should-support-drop-and-upper-bound-strategies-upper-bound-shall-be-the-default)."
+    "See also the [guide in ESSreduce](https://scipp.github.io/ess/reduce/user-guide/reduction-workflow-guidelines.html#s-8-propagation-of-uncertainties-in-broadcast-operations-should-support-drop-and-upper-bound-strategies-upper-bound-shall-be-the-default)."
    ]
   },
   {

{essdiffraction-26.6.0 → essdiffraction-26.8.0}/docs/user-guide/dream/workflow-widget-dream.ipynb

@@ -7,7 +7,7 @@
    "source": [
     "# Workflow widgets example\n",
     "\n",
-    "This notebook illustrates how we can use ESSreduce's [workflow widgets](https://scipp.github.io/essreduce/user-guide/widget.html) to generate a graphical interface for running the [DREAM GEANT4 workflow](./dream-powder-reduction.rst).\n",
+    "This notebook illustrates how we can use ESSreduce's [workflow widgets](https://scipp.github.io/ess/reduce/user-guide/widget.html) to generate a graphical interface for running the [DREAM GEANT4 workflow](./dream-powder-reduction.rst).\n",
     "\n",
     "## Initializing the GUI\n",
     "\n",

{essdiffraction-26.6.0 → essdiffraction-26.8.0}/pyproject.toml

@@ -30,15 +30,10 @@ requires-python = ">=3.11"
 # Make sure to list one dependency per line.
 dependencies = [
   "dask>=2022.1.0",
-  "essreduce>=26.6.0",
   "graphviz>=0.20",
+  "essreduce>=26.6.0",
   "numpy>=2",
-  "plopp>=26.2.0",
-  "pythreejs>=2.4.1",
-  "sciline>=25.04.1",
-  "scipp>=25.11.0",
-  "scippneutron>=26.3.0",
-  "scippnexus>=23.12.0",
+  "plopp>=26.5.0",
   "tof>=25.12.0",
   "ncrystal[cif]>=4.1.0",
   "spglib>=2.0.0,!=2.7",  # https://github.com/mctools/ncrystal/issues/320
@@ -52,6 +47,8 @@ test = [
     "pooch>=1.5",
     "pytest>=7.0",
     "ipywidgets>=8.1.7",
+    "anywidget>=0.8.0",
+    "pythreejs>=2.4.1",
 ]
 docs = [
     "autodoc-pydantic>=2.0.0",
@@ -71,6 +68,7 @@ docs = [
     "sphinxcontrib-bibtex>=2.5.0",
     # needed by pandas < 3.0
     "pyarrow>=12.0.0",
+    "pythreejs>=2.4.1",
 ]
 
 [project.urls]

{essdiffraction-26.6.0 → essdiffraction-26.8.0}/src/ess/beer/__init__.py

@@ -7,12 +7,17 @@ Components for BEER
 
 import importlib.metadata
 
-from .io import load_beer_mcstas
+from .mcstas import load_beer_mcstas
 from .peakfinding import dhkl_peaks_from_cif
 from .workflow import (
     BeerMcStasWorkflowPulseShaping,
+    BeerMcStasWorkflowPulseShapingAnalytical,
     BeerModMcStasWorkflow,
     BeerModMcStasWorkflowKnownPeaks,
+    BeerPowderMcStasWorkflow,
+    BeerPowderMcStasWorkflowAnalytical,
+    BeerPowderWorkflow,
+    BeerPowderWorkflowAnalytical,
     default_parameters,
 )
 
@@ -25,8 +30,13 @@ del importlib
 
 __all__ = [
     'BeerMcStasWorkflowPulseShaping',
+    'BeerMcStasWorkflowPulseShapingAnalytical',
     'BeerModMcStasWorkflow',
     'BeerModMcStasWorkflowKnownPeaks',
+    'BeerPowderMcStasWorkflow',
+    'BeerPowderMcStasWorkflowAnalytical',
+    'BeerPowderWorkflow',
+    'BeerPowderWorkflowAnalytical',
     '__version__',
     'default_parameters',
     'dhkl_peaks_from_cif',

{essdiffraction-26.6.0 → essdiffraction-26.8.0}/src/ess/beer/clustering.py

@@ -2,7 +2,7 @@ import scipp as sc
 from ess.powder.types import RunType
 from scipy.signal import find_peaks, medfilt
 
-from .conversions import tof_from_t0_estimate_graph
+from .conversions import tof_from_nominal_time_at_chopper_graph
 from .types import (
     GeometryCoordTransformGraph,
     RawDetector,
@@ -13,7 +13,7 @@ from .types import (
 def cluster_events_by_streak(
     da: RawDetector[RunType], gg: GeometryCoordTransformGraph
 ) -> StreakClusteredData[RunType]:
-    graph = tof_from_t0_estimate_graph(da, gg)
+    graph = tof_from_nominal_time_at_chopper_graph(da, gg)
 
     da = da.transform_coords(['dspacing'], graph=graph)
     da.bins.coords['coarse_d'] = da.bins.coords.pop('dspacing').to(unit='angstrom')