essdiffraction 26.8.1__tar.gz → 26.10.0__tar.gz

{essdiffraction-26.8.1/src/essdiffraction.egg-info → essdiffraction-26.10.0}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: essdiffraction
-Version: 26.8.1
+Version: 26.10.0
 Summary: Diffraction data reduction for the European Spallation Source
 Author: Scipp contributors
 License-Expression: BSD-3-Clause
@@ -22,7 +22,7 @@ Description-Content-Type: text/markdown
 License-File: LICENSE
 Requires-Dist: dask>=2022.1.0
 Requires-Dist: graphviz>=0.20
-Requires-Dist: essreduce>=26.6.0
+Requires-Dist: essreduce>=26.6.1
 Requires-Dist: mcstastox>=0.0.11
 Requires-Dist: numpy>=2
 Requires-Dist: plopp>=26.5.0
@@ -30,6 +30,7 @@ Requires-Dist: tof>=25.12.0
 Requires-Dist: ncrystal[cif]>=4.1.0
 Requires-Dist: spglib!=2.7,>=2.0.0
 Provides-Extra: test
+Requires-Dist: numba>=0.63; extra == "test"
 Requires-Dist: pandas>=2.1.2; extra == "test"
 Requires-Dist: pooch>=1.5; extra == "test"
 Requires-Dist: pytest>=9.0; extra == "test"
@@ -53,6 +54,8 @@ 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"
+Provides-Extra: all
+Requires-Dist: essdiffraction[docs,test]; extra == "all"
 Dynamic: license-file
 
 [![Contributor Covenant](https://img.shields.io/badge/Contributor%20Covenant-2.1-4baaaa.svg)](CODE_OF_CONDUCT.md)

{essdiffraction-26.8.1 → essdiffraction-26.10.0}/docs/api-reference/index.md

@@ -120,15 +120,30 @@
 ```{eval-rst}
 .. currentmodule:: ess.beer
 
+.. autosummary::
+   :toctree: ../generated/functions
+
+   BeerModulationAutoMcStasWorkflow
+   BeerModulationKnownPeaksMcStasWorkflow
+   BeerPowderWorkflow
+   BeerPowderMcStasWorkflow
+```
+
+### Deprecated workflows
+
+These names remain available for existing code. Use the replacement named in each
+function's documentation and deprecation warning.
+
+```{eval-rst}
+.. currentmodule:: ess.beer
+
 .. autosummary::
    :toctree: ../generated/functions
 
    BeerMcStasWorkflowPulseShaping
-   BeerModMcStasWorkflowKnownPeaks
    BeerModMcStasWorkflow
-   BeerPowderWorkflow
+   BeerModMcStasWorkflowKnownPeaks
    BeerPowderWorkflowAnalytical
-   BeerPowderMcStasWorkflow
 ```
 
 ### Top-level functions

{essdiffraction-26.8.1 → essdiffraction-26.10.0}/docs/user-guide/beer/beer_modulation_mcstas.ipynb

@@ -18,7 +18,7 @@
     "%matplotlib ipympl\n",
     "import plopp as pp\n",
     "\n",
-    "from ess.beer import BeerModMcStasWorkflow, BeerModMcStasWorkflowKnownPeaks\n",
+    "from ess.beer import BeerModulationAutoMcStasWorkflow, BeerModulationKnownPeaksMcStasWorkflow\n",
     "from ess.beer.data import mcstas_silicon_new_model, silicon_peaks_array\n",
     "from ess.beer.types import *\n",
     "from ess.powder.types import *\n",
@@ -165,7 +165,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "wf = BeerModMcStasWorkflowKnownPeaks()\n",
+    "wf = BeerModulationKnownPeaksMcStasWorkflow()\n",
     "wf[DetectorBank] = DetectorBank.north\n",
     "wf[Filename[SampleRun]] = mcstas_silicon_new_model(7)\n",
     "wf[DHKLList] = silicon_peaks_array()\n",
@@ -218,7 +218,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "wf = BeerModMcStasWorkflow()\n",
+    "wf = BeerModulationAutoMcStasWorkflow()\n",
     "wf[Filename[SampleRun]] = mcstas_silicon_new_model(7)\n",
     "\n",
     "results = {}\n",
@@ -279,7 +279,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "wf = BeerModMcStasWorkflowKnownPeaks()\n",
+    "wf = BeerModulationKnownPeaksMcStasWorkflow()\n",
     "wf[DetectorBank] = DetectorBank.south\n",
     "wf[Filename[SampleRun]] = mcstas_silicon_new_model(8)\n",
     "wf[DHKLList] = silicon_peaks_array()\n",
@@ -328,7 +328,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "wf = BeerModMcStasWorkflow()\n",
+    "wf = BeerModulationAutoMcStasWorkflow()\n",
     "wf[Filename[SampleRun]] = mcstas_silicon_new_model(8)\n",
     "\n",
     "results = {}\n",
@@ -389,7 +389,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "wf = BeerModMcStasWorkflowKnownPeaks()\n",
+    "wf = BeerModulationKnownPeaksMcStasWorkflow()\n",
     "wf[DetectorBank] = DetectorBank.south\n",
     "wf[Filename[SampleRun]] = mcstas_silicon_new_model(9)\n",
     "wf[DHKLList] = silicon_peaks_array()\n",
@@ -438,7 +438,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "wf = BeerModMcStasWorkflow()\n",
+    "wf = BeerModulationAutoMcStasWorkflow()\n",
     "wf[Filename[SampleRun]] = mcstas_silicon_new_model(9)\n",
     "\n",
     "results = {}\n",
@@ -499,7 +499,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "wf = BeerModMcStasWorkflowKnownPeaks()\n",
+    "wf = BeerModulationKnownPeaksMcStasWorkflow()\n",
     "wf[DetectorBank] = DetectorBank.south\n",
     "wf[Filename[SampleRun]] = mcstas_silicon_new_model(10)\n",
     "wf[DHKLList] = silicon_peaks_array()\n",
@@ -548,7 +548,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "wf = BeerModMcStasWorkflow()\n",
+    "wf = BeerModulationAutoMcStasWorkflow()\n",
     "wf[Filename[SampleRun]] = mcstas_silicon_new_model(10)\n",
     "\n",
     "results = {}\n",
@@ -609,7 +609,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "wf = BeerModMcStasWorkflowKnownPeaks()\n",
+    "wf = BeerModulationKnownPeaksMcStasWorkflow()\n",
     "wf[DetectorBank] = DetectorBank.south\n",
     "wf[Filename[SampleRun]] = mcstas_silicon_new_model(16)\n",
     "wf[DHKLList] = silicon_peaks_array()\n",
@@ -658,7 +658,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "wf = BeerModMcStasWorkflow()\n",
+    "wf = BeerModulationAutoMcStasWorkflow()\n",
     "wf[Filename[SampleRun]] = mcstas_silicon_new_model(16)\n",
     "\n",
     "results = {}\n",
@@ -713,7 +713,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.11.13"
+   "version": "3.12.13"
   }
  },
  "nbformat": 4,

{essdiffraction-26.8.1 → essdiffraction-26.10.0}/docs/user-guide/beer/beer_powder_mcstas_analytical.ipynb

@@ -80,7 +80,12 @@
    "outputs": [],
    "source": [
     "workflow[DetectorBank] = DetectorBank.north\n",
-    "workflow[DspacingBins] = sc.linspace(\"dspacing\", 0.6, 2.0, 701, unit=\"angstrom\")"
+    "\n",
+    "# Select the number of dspacing bins.\n",
+    "# By default the range of `DspacingBins` (the binning in dspacing) is\n",
+    "# selected to be the dspacing range covered by the instrument.\n",
+    "workflow[DspacingNBins] = 1000\n",
+    "workflow.compute(DspacingBins)"
    ]
   },
   {
@@ -198,8 +203,6 @@
     "    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",
@@ -308,8 +311,6 @@
     "    },\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",
@@ -337,7 +338,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.11.13"
+   "version": "3.12.13"
   }
  },
  "nbformat": 4,

{essdiffraction-26.8.1 → essdiffraction-26.10.0}/pyproject.toml

@@ -31,7 +31,7 @@ requires-python = ">=3.12"
 dependencies = [
   "dask>=2022.1.0",
   "graphviz>=0.20",
-  "essreduce>=26.6.0",
+  "essreduce>=26.6.1",
   "mcstastox>=0.0.11",
   "numpy>=2",
   "plopp>=26.5.0",
@@ -44,6 +44,7 @@ dynamic = ["version"]
 
 [project.optional-dependencies]
 test = [
+    "numba>=0.63",
     "pandas>=2.1.2",
     "pooch>=1.5",
     "pytest>=9.0",
@@ -71,6 +72,7 @@ docs = [
     "pyarrow>=12.0.0",
     "pythreejs>=2.4.1",
 ]
+all = ["essdiffraction[test,docs]"]
 
 [project.urls]
 "Bug Tracker" = "https://github.com/scipp/ess/issues"

{essdiffraction-26.8.1 → essdiffraction-26.10.0}/src/ess/beer/__init__.py

@@ -13,6 +13,8 @@ from .workflow import (
     BeerMcStasWorkflowPulseShaping,
     BeerModMcStasWorkflow,
     BeerModMcStasWorkflowKnownPeaks,
+    BeerModulationAutoMcStasWorkflow,
+    BeerModulationKnownPeaksMcStasWorkflow,
     BeerPowderMcStasWorkflow,
     BeerPowderWorkflow,
     BeerPowderWorkflowAnalytical,
@@ -30,6 +32,8 @@ __all__ = [
     'BeerMcStasWorkflowPulseShaping',
     'BeerModMcStasWorkflow',
     'BeerModMcStasWorkflowKnownPeaks',
+    'BeerModulationAutoMcStasWorkflow',
+    'BeerModulationKnownPeaksMcStasWorkflow',
     'BeerPowderMcStasWorkflow',
     'BeerPowderWorkflow',
     'BeerPowderWorkflowAnalytical',

{essdiffraction-26.8.1 → essdiffraction-26.10.0}/src/ess/beer/mcstas/__init__.py

@@ -11,9 +11,8 @@ from .beamline import (
 from .load import (
     chopper_mode_from_mcstas_mode,
     load_beer_mcstas,
+    load_beer_mcstas_geometry,
     load_beer_mcstas_monitor,
-    load_beer_mcstas_monitor_provider,
-    load_beer_mcstas_provider,
     mcstas_choppers,
     mcstas_detector_ltotal,
     mcstas_providers,
@@ -26,9 +25,8 @@ __all__ = [
     'PulseShapingMode',
     'chopper_mode_from_mcstas_mode',
     'load_beer_mcstas',
+    'load_beer_mcstas_geometry',
     'load_beer_mcstas_monitor',
-    'load_beer_mcstas_monitor_provider',
-    'load_beer_mcstas_provider',
     'mcstas_choppers',
     'mcstas_detector_ltotal',
     'mcstas_providers',

{essdiffraction-26.8.1 → essdiffraction-26.10.0}/src/ess/beer/mcstas/load.py

@@ -7,7 +7,7 @@ from pathlib import Path
 import mcstastox
 import scipp as sc
 import scippnexus as snx
-from ess.powder.types import CaveMonitor, RunType, WavelengthMonitor
+from ess.powder.types import CaveMonitor, EmptyDetector, RunType, WavelengthMonitor
 
 from ess.reduce.nexus.types import DiskChoppers, Position
 from ess.reduce.unwrap.types import DetectorLtotal
@@ -24,9 +24,8 @@ _MCSTAS_T_OFFSET = sc.scalar(1.6, unit='ms')
 __all__ = [
     'chopper_mode_from_mcstas_mode',
     'load_beer_mcstas',
+    'load_beer_mcstas_geometry',
     'load_beer_mcstas_monitor',
-    'load_beer_mcstas_monitor_provider',
-    'load_beer_mcstas_provider',
     'mcstas_choppers',
     'mcstas_detector_ltotal',
     'mcstas_providers',
@@ -62,6 +61,25 @@ def _detector_components(data: mcstastox.Read, bank: DetectorBank) -> list[str]:
     )
 
 
+def _load_position_table(data: mcstastox.Read, components: list[str]) -> sc.DataArray:
+    """Load pixel positions for selected detector components."""
+    position_tables = []
+    for component in components:
+        positions = data.get_component_global(component)
+        begin, end = data.pixel_range[component]
+        position_tables.append(
+            sc.DataArray(
+                sc.vectors(dims=['pixel_id'], values=positions, unit='m'),
+                coords={
+                    'pixel_id': sc.arange(
+                        'pixel_id', int(begin), int(end) + 1, dtype='int32'
+                    )
+                },
+            )
+        )
+    return sc.sort(sc.concat(position_tables, dim='pixel_id'), key='pixel_id')
+
+
 def _load_events(data: mcstastox.Read, components: list[str]) -> sc.DataArray:
     """Load weighted events and pixel positions for selected components only.
 
@@ -86,34 +104,23 @@ def _load_events(data: mcstastox.Read, components: list[str]) -> sc.DataArray:
             ),
             't': sc.array(dims=['events'], values=event_data['t'], unit='s'),
         },
-    ).group('pixel_id')
-
-    position_tables = []
-    for component in components:
-        positions = data.get_component_global(component)
-        begin, end = data.pixel_range[component]
-        position_tables.append(
-            sc.DataArray(
-                sc.vectors(dims=['pixel_id'], values=positions, unit='m'),
-                coords={
-                    'pixel_id': sc.arange(
-                        'pixel_id', int(begin), int(end) + 1, dtype='int32'
-                    )
-                },
-            )
-        )
+    )
 
-    position_table = sc.sort(sc.concat(position_tables, dim='pixel_id'), key='pixel_id')
-    events.coords['position'] = sc.lookup(
-        position_table, dim='pixel_id', mode='previous'
-    )[events.coords['pixel_id']]
+    position_table = _load_position_table(data, components)
+    events = events.group(position_table.coords['pixel_id'])
+    events.coords['position'] = position_table.data
     return events
 
 
+def _load_mode(data: mcstastox.Read) -> str:
+    mode = data.file['entry1/simulation/Param/mode'][0]
+    return mode.decode() if isinstance(mode, bytes) else str(mode)
+
+
 def load_beer_mcstas(
-    filename: str | Path,
+    filename: Filename[RunType],
     bank: DetectorBank,
-) -> sc.DataArray:
+) -> RawDetector[RunType]:
     """Load a detector bank from a BEER McStas file."""
     if not isinstance(bank, DetectorBank):
         raise ValueError(
@@ -122,25 +129,64 @@ def load_beer_mcstas(
         )
 
     if bank == DetectorBank.both:
-        return sc.concat(
-            [
-                load_beer_mcstas(filename, bank)
-                for bank in (DetectorBank.south, DetectorBank.north)
-            ],
-            dim='pixel_id',
+        return RawDetector[RunType](
+            sc.concat(
+                [
+                    load_beer_mcstas(filename, bank)
+                    for bank in (DetectorBank.south, DetectorBank.north)
+                ],
+                dim='pixel_id',
+            )
         )
 
     filename = Path(filename)
     with mcstastox.Read(filename.parent, filename.name) as data:
-        mode = data.file['entry1/simulation/Param/mode'][0]
-        mode = mode.decode() if isinstance(mode, bytes) else str(mode)
+        mode = _load_mode(data)
         events = _load_events(data, _detector_components(data, bank))
 
     events.coords['mode'] = sc.scalar(mode)
     events.bins.coords['event_time_offset'] = (
         events.bins.coords.pop('t') + _MCSTAS_T_OFFSET.to(unit='s')
     ) % sc.scalar(1 / 14, unit='s')
-    return events
+    return RawDetector[RunType](events)
+
+
+def load_beer_mcstas_geometry(
+    filename: Filename[RunType],
+    bank: DetectorBank,
+) -> EmptyDetector[RunType]:
+    """Load detector geometry from a BEER McStas file without loading events."""
+    if not isinstance(bank, DetectorBank):
+        raise ValueError(
+            'bank must be ``DetectorBank.north``, '
+            '``DetectorBank.south``, or ``DetectorBank.both``'
+        )
+
+    if bank == DetectorBank.both:
+        return EmptyDetector[RunType](
+            sc.concat(
+                [
+                    load_beer_mcstas_geometry(filename, bank)
+                    for bank in (DetectorBank.south, DetectorBank.north)
+                ],
+                dim='pixel_id',
+            )
+        )
+
+    filename = Path(filename)
+    with mcstastox.Read(filename.parent, filename.name) as data:
+        positions = _load_position_table(data, _detector_components(data, bank))
+
+    pixel_id = positions.coords['pixel_id']
+    return EmptyDetector[RunType](
+        sc.DataArray(
+            pixel_id,
+            coords={
+                'pixel_id': pixel_id,
+                'position': positions.data,
+            },
+        )
+    )
 
 
 def _to_edges(centers: sc.Variable) -> sc.Variable:
@@ -155,7 +201,9 @@ def _to_edges(centers: sc.Variable) -> sc.Variable:
     )
 
 
-def load_beer_mcstas_monitor(filename: str | Path) -> sc.DataArray:
+def load_beer_mcstas_monitor(
+    filename: Filename[RunType],
+) -> WavelengthMonitor[RunType, CaveMonitor]:
     """Load the BEER McStas wavelength monitor."""
     filename = Path(filename)
     with mcstastox.Read(filename.parent, filename.name) as data:
@@ -191,21 +239,7 @@ def load_beer_mcstas_monitor(filename: str | Path) -> sc.DataArray:
                 ),
             },
         )
-    return da
-
-
-def load_beer_mcstas_provider(
-    fname: Filename[RunType], bank: DetectorBank
-) -> RawDetector[RunType]:
-    """Sciline provider for loading BEER McStas detector data."""
-    return load_beer_mcstas(fname, bank)
-
-
-def load_beer_mcstas_monitor_provider(
-    fname: Filename[RunType],
-) -> WavelengthMonitor[RunType, CaveMonitor]:
-    """Sciline provider for loading the BEER McStas wavelength monitor."""
-    return load_beer_mcstas_monitor(fname)
+    return WavelengthMonitor[RunType, CaveMonitor](da)
 
 
 _MCSTAS_CHOPPER_MODES = {
@@ -287,22 +321,34 @@ def mcstas_choppers(
     return simulation_choppers(mode, source_position)
 
 
+def _mcstas_choppers_from_file(
+    fname: Filename[RunType],
+    source_position: Position[snx.NXsource, RunType],
+) -> DiskChoppers[RunType]:
+    """Return BEER choppers without loading detector events."""
+    fname = Path(fname)
+    with mcstastox.Read(fname.parent, fname.name) as data:
+        mode = chopper_mode_from_mcstas_mode(_load_mode(data))
+    return simulation_choppers(mode, source_position)
+
+
 def mcstas_detector_ltotal(
-    da: RawDetector[RunType],
+    detector: EmptyDetector[RunType],
     source_position: Position[snx.NXsource, RunType],
     sample_position: Position[snx.NXsample, RunType],
 ) -> DetectorLtotal[RunType]:
     """Return moderator-to-detector flight path lengths for BEER McStas data."""
     source_to_sample = sc.norm(sample_position - source_position)
-    sample_to_detector = sc.norm(da.coords['position'] - sample_position)
+    sample_to_detector = sc.norm(detector.coords['position'] - sample_position)
     return source_to_sample + sample_to_detector
 
 
 mcstas_providers = (
-    load_beer_mcstas_provider,
-    load_beer_mcstas_monitor_provider,
+    load_beer_mcstas,
+    load_beer_mcstas_geometry,
+    load_beer_mcstas_monitor,
     mcstas_source_position,
     mcstas_sample_position,
-    mcstas_choppers,
+    _mcstas_choppers_from_file,
     mcstas_detector_ltotal,
 )