essreduce 25.10.1__tar.gz → 25.11.0__tar.gz

{essreduce-25.10.1 → essreduce-25.11.0}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: essreduce
-Version: 25.10.1
+Version: 25.11.0
 Summary: Common data reduction tools for the ESS facility
 Author: Scipp contributors
 License-Expression: BSD-3-Clause
@@ -20,10 +20,10 @@ Classifier: Typing :: Typed
 Requires-Python: >=3.11
 Description-Content-Type: text/markdown
 License-File: LICENSE
-Requires-Dist: sciline>=25.05.1
+Requires-Dist: sciline>=25.11.0
 Requires-Dist: scipp>=25.04.0
 Requires-Dist: scippneutron>=25.02.0
-Requires-Dist: scippnexus>=24.11.0
+Requires-Dist: scippnexus>=25.06.0
 Provides-Extra: test
 Requires-Dist: ipywidgets>=8.1; extra == "test"
 Requires-Dist: numba>=0.59; extra == "test"

{essreduce-25.10.1 → essreduce-25.11.0}/docs/user-guide/reduction-workflow-guidelines.md

@@ -146,6 +146,69 @@ workflow.visualize(Result)
 workflow.compute(Result)
 ```
 
+### C.6: Domain types for data products
+
+Data types that flow through the reduction workflow should follow a systematic naming convention that reflects their processing stage and coordinate space. This ensures consistency across instruments and techniques, making workflows more transferable and easier to understand.
+
+**Type structure**
+
+Domain types use a **prefix-suffix** pattern:
+- **Prefix**: Describes the processing stage (e.g., `Raw`, `Tof`, `Corrected`, `Normalized`)
+- **Suffix**: Describes the coordinate space or component (e.g., `Monitor`, `Detector`, `Q`, `Dspacing`, `Energy`)
+
+**Monitor types**
+
+Monitors follow a linear progression through processing stages:
+
+```
+EmptyMonitor      # Geometry only, calibrated
+RawMonitor        # With counts
+TofMonitor        # Time-of-flight domain
+WavelengthMonitor # Wavelength domain (end of monitor chain)
+```
+
+**Detector types**
+
+Detectors progress through both processing stages and move from "detector space" (pixel space) to, e.g., Q-space:
+
+```
+EmptyDetector      # Geometry only, calibrated, pixel-masked
+RawDetector        # With counts
+TofDetector        # With added time-of-flight coord
+WavelengthDetector # With added wavelength coord
+CorrectedDetector  # Corrections applied (masking, filtering, efficiency, Lorentz, absorption)
+CorrectedQ         # Transformed to Q-space, pixels reduced
+NormalizedQ        # Normalized (to monitor, proton charge)
+IntensityQ         # Absolute intensity, e.g., normalized to vanadium
+```
+
+Alternative domain-specific names to, e.g., `IntensityQ` such as `ReflectivityQ` are also valid.
+
+**Coordinate space variants**
+
+The final coordinate space (`Q` in the example above) should be replaced with the appropriate space for the technique:
+- `Dspacing` for d-spacing coordinates
+- `EnergyTransfer` for energy transfer
+- `TwoTheta` for scattering angle
+- Multiple dimensions can be combined: `DspacingTwoTheta`
+
+For example, a powder diffraction workflow might use:
+```
+CorrectedDetector → CorrectedDspacing → NormalizedDspacing → IntensityDspacing
+```
+
+**Guidelines**
+
+1. **Maintain the standard progression**: Keep processing stages separate unless there's a scientific reason to combine them (e.g., computational efficiency for a specific technique).
+
+2. **Prefix carries forward**: When transforming coordinate spaces without additional processing, the prefix carries forward (e.g., `CorrectedDetector` → `CorrectedQ`).
+
+3. **Skip only when appropriate**: Stages can be skipped if they don't exist for a particular technique, but avoid skipping for convenience alone.
+
+4. **Be explicit about the space**: Always include the coordinate space or component in the suffix to make the data's nature clear.
+
+5. **Consistency across instruments**: Use the same type names for equivalent processing stages across different instruments and techniques to facilitate knowledge transfer.
+
 ## D: Documentation
 
 ### D.1: Document math and references in docstrings

{essreduce-25.10.1 → essreduce-25.11.0}/docs/user-guide/tof/dream.ipynb

@@ -24,7 +24,7 @@
     "import plopp as pp\n",
     "import scipp as sc\n",
     "from scippneutron.chopper import DiskChopper\n",
-    "from ess.reduce.nexus.types import DetectorData, SampleRun\n",
+    "from ess.reduce.nexus.types import AnyRun, RawDetector, SampleRun\n",
     "from ess.reduce.time_of_flight import *"
    ]
   },
@@ -300,10 +300,10 @@
    "source": [
     "wf = GenericTofWorkflow(run_types=[SampleRun], monitor_types=[])\n",
     "\n",
-    "wf[DetectorData[SampleRun]] = raw_data\n",
+    "wf[RawDetector[SampleRun]] = raw_data\n",
     "wf[DetectorLtotal[SampleRun]] = Ltotal\n",
     "\n",
-    "wf.visualize(DetectorTofData[SampleRun])"
+    "wf.visualize(TofDetector[SampleRun])"
    ]
   },
   {
@@ -340,7 +340,7 @@
    "outputs": [],
    "source": [
     "lut_wf = TofLookupTableWorkflow()\n",
-    "lut_wf[DiskChoppers] = disk_choppers\n",
+    "lut_wf[DiskChoppers[AnyRun]] = disk_choppers\n",
     "lut_wf[SourcePosition] = source_position\n",
     "lut_wf[LtotalRange] = (\n",
     "    sc.scalar(75.5, unit=\"m\"),\n",
@@ -436,7 +436,6 @@
    ]
   },
   {
-   "attachments": {},
    "cell_type": "markdown",
    "id": "30",
    "metadata": {},
@@ -457,7 +456,7 @@
     "wf[TimeOfFlightLookupTable] = table\n",
     "\n",
     "# Compute time-of-flight of neutron events\n",
-    "tofs = wf.compute(DetectorTofData[SampleRun])\n",
+    "tofs = wf.compute(TofDetector[SampleRun])\n",
     "tofs"
    ]
   },
@@ -616,11 +615,11 @@
    "outputs": [],
    "source": [
     "# Update workflow\n",
-    "wf[DetectorData[SampleRun]] = raw_data\n",
+    "wf[RawDetector[SampleRun]] = raw_data\n",
     "wf[DetectorLtotal[SampleRun]] = Ltotal\n",
     "\n",
     "# Compute tofs and wavelengths\n",
-    "tofs = wf.compute(DetectorTofData[SampleRun])\n",
+    "tofs = wf.compute(TofDetector[SampleRun])\n",
     "wav_wfm = tofs.transform_coords(\"wavelength\", graph=graph)\n",
     "\n",
     "# Compare in plot\n",
@@ -713,7 +712,7 @@
    "outputs": [],
    "source": [
     "# Update workflow\n",
-    "lut_wf[DiskChoppers] = disk_choppers\n",
+    "lut_wf[DiskChoppers[AnyRun]] = disk_choppers\n",
     "\n",
     "sim = lut_wf.compute(SimulationResults)\n",
     "\n",
@@ -795,13 +794,13 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "wf[DetectorData[SampleRun]] = ess_beamline.get_monitor(\"detector\")[0]\n",
+    "wf[RawDetector[SampleRun]] = ess_beamline.get_monitor(\"detector\")[0]\n",
     "wf[DetectorLtotal[SampleRun]] = Ltotal\n",
     "\n",
     "wf[TimeOfFlightLookupTable] = table\n",
     "\n",
     "# Compute time-of-flight\n",
-    "tofs = wf.compute(DetectorTofData[SampleRun])\n",
+    "tofs = wf.compute(TofDetector[SampleRun])\n",
     "# Compute wavelength\n",
     "wav_wfm = tofs.transform_coords(\"wavelength\", graph=graph)\n",
     "\n",
@@ -823,17 +822,6 @@
    "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"
   }
  },
  "nbformat": 4,

{essreduce-25.10.1 → essreduce-25.11.0}/docs/user-guide/tof/frame-unwrapping.ipynb

@@ -1,7 +1,6 @@
 {
  "cells": [
   {
-   "attachments": {},
    "cell_type": "markdown",
    "id": "0",
    "metadata": {},
@@ -32,7 +31,7 @@
     "import plopp as pp\n",
     "import scipp as sc\n",
     "from scippneutron.chopper import DiskChopper\n",
-    "from ess.reduce.nexus.types import DetectorData, SampleRun\n",
+    "from ess.reduce.nexus.types import AnyRun, RawDetector, SampleRun\n",
     "from ess.reduce.time_of_flight import *\n",
     "import tof\n",
     "\n",
@@ -161,10 +160,10 @@
    "source": [
     "wf = GenericTofWorkflow(run_types=[SampleRun], monitor_types=[])\n",
     "\n",
-    "wf[DetectorData[SampleRun]] = nxevent_data\n",
+    "wf[RawDetector[SampleRun]] = nxevent_data\n",
     "wf[DetectorLtotal[SampleRun]] = nxevent_data.coords[\"Ltotal\"]\n",
     "\n",
-    "wf.visualize(DetectorTofData[SampleRun])"
+    "wf.visualize(TofDetector[SampleRun])"
    ]
   },
   {
@@ -212,7 +211,7 @@
    "source": [
     "lut_wf = TofLookupTableWorkflow()\n",
     "lut_wf[LtotalRange] = detectors[0].distance, detectors[-1].distance\n",
-    "lut_wf[DiskChoppers] = {\n",
+    "lut_wf[DiskChoppers[AnyRun]] = {\n",
     "    \"chopper\": DiskChopper(\n",
     "        frequency=-chopper.frequency,\n",
     "        beam_position=sc.scalar(0.0, unit=\"deg\"),\n",
@@ -271,7 +270,7 @@
     "wf[TimeOfFlightLookupTable] = table\n",
     "\n",
     "# Compute neutron tofs\n",
-    "tofs = wf.compute(DetectorTofData[SampleRun])\n",
+    "tofs = wf.compute(TofDetector[SampleRun])\n",
     "\n",
     "tof_hist = tofs.hist(tof=sc.scalar(500.0, unit=\"us\"))\n",
     "pp.plot({det.name: tof_hist[\"detector_number\", i] for i, det in enumerate(detectors)})"
@@ -399,7 +398,7 @@
     "lut_wf = TofLookupTableWorkflow()\n",
     "lut_wf[PulseStride] = 2\n",
     "lut_wf[LtotalRange] = detectors[0].distance, detectors[-1].distance\n",
-    "lut_wf[DiskChoppers] = {\n",
+    "lut_wf[DiskChoppers[AnyRun]] = {\n",
     "    ch.name: DiskChopper(\n",
     "        frequency=-ch.frequency,\n",
     "        beam_position=sc.scalar(0.0, unit=\"deg\"),\n",
@@ -456,11 +455,11 @@
     "# Reduction workflow\n",
     "wf = GenericTofWorkflow(run_types=[SampleRun], monitor_types=[])\n",
     "nxevent_data = results.to_nxevent_data()\n",
-    "wf[DetectorData[SampleRun]] = nxevent_data\n",
+    "wf[RawDetector[SampleRun]] = nxevent_data\n",
     "wf[DetectorLtotal[SampleRun]] = nxevent_data.coords[\"Ltotal\"]\n",
     "wf[TimeOfFlightLookupTable] = table\n",
     "\n",
-    "tofs = wf.compute(DetectorTofData[SampleRun])\n",
+    "tofs = wf.compute(TofDetector[SampleRun])\n",
     "\n",
     "tof_hist = tofs.hist(tof=sc.scalar(500.0, unit=\"us\"))\n",
     "pp.plot({det.name: tof_hist[\"detector_number\", i] for i, det in enumerate(detectors)})"
@@ -500,24 +499,7 @@
    ]
   }
  ],
- "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"
-  }
- },
+ "metadata": {},
  "nbformat": 4,
  "nbformat_minor": 5
 }

{essreduce-25.10.1 → essreduce-25.11.0}/docs/user-guide/tof/wfm.ipynb

@@ -25,7 +25,7 @@
     "import plopp as pp\n",
     "import scipp as sc\n",
     "from scippneutron.chopper import DiskChopper\n",
-    "from ess.reduce.nexus.types import DetectorData, SampleRun\n",
+    "from ess.reduce.nexus.types import AnyRun, RawDetector, SampleRun\n",
     "from ess.reduce.time_of_flight import *"
    ]
   },
@@ -321,10 +321,10 @@
    "source": [
     "wf = GenericTofWorkflow(run_types=[SampleRun], monitor_types=[])\n",
     "\n",
-    "wf[DetectorData[SampleRun]] = raw_data\n",
+    "wf[RawDetector[SampleRun]] = raw_data\n",
     "wf[DetectorLtotal[SampleRun]] = Ltotal\n",
     "\n",
-    "wf.visualize(DetectorTofData[SampleRun])"
+    "wf.visualize(TofDetector[SampleRun])"
    ]
   },
   {
@@ -361,7 +361,7 @@
    "outputs": [],
    "source": [
     "lut_wf = TofLookupTableWorkflow()\n",
-    "lut_wf[DiskChoppers] = disk_choppers\n",
+    "lut_wf[DiskChoppers[AnyRun]] = disk_choppers\n",
     "lut_wf[SourcePosition] = source_position\n",
     "lut_wf[LtotalRange] = Ltotal, Ltotal\n",
     "lut_wf[LookupTableRelativeErrorThreshold] = 0.1\n",
@@ -442,7 +442,6 @@
    ]
   },
   {
-   "attachments": {},
    "cell_type": "markdown",
    "id": "27",
    "metadata": {},
@@ -466,7 +465,7 @@
    "source": [
     "wf[TimeOfFlightLookupTable] = table\n",
     "\n",
-    "tofs = wf.compute(DetectorTofData[SampleRun])\n",
+    "tofs = wf.compute(TofDetector[SampleRun])\n",
     "tofs"
    ]
   },
@@ -549,24 +548,7 @@
    ]
   }
  ],
- "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"
-  }
- },
+ "metadata": {},
  "nbformat": 4,
  "nbformat_minor": 5
 }

{essreduce-25.10.1 → essreduce-25.11.0}/pyproject.toml

@@ -30,10 +30,10 @@ requires-python = ">=3.11"
 # Run 'tox -e deps' after making changes here. This will update requirement files.
 # Make sure to list one dependency per line.
 dependencies = [
-    "sciline>=25.05.1",
+    "sciline>=25.11.0",
     "scipp>=25.04.0",
     "scippneutron>=25.02.0",
-    "scippnexus>=24.11.0",
+    "scippnexus>=25.06.0",
 ]
 
 dynamic = ["version"]

{essreduce-25.10.1 → essreduce-25.11.0}/requirements/base.in

@@ -2,7 +2,7 @@
 # will not be touched by ``make_base.py``
 # --- END OF CUSTOM SECTION ---
 # The following was generated by 'tox -e deps', DO NOT EDIT MANUALLY!
-sciline>=25.05.1
+sciline>=25.11.0
 scipp>=25.04.0
 scippneutron>=25.02.0
-scippnexus>=24.11.0
+scippnexus>=25.06.0

{essreduce-25.10.1 → essreduce-25.11.0}/requirements/base.txt

@@ -1,4 +1,4 @@
-# SHA1:b300915e3a524f201873bcdae539cb19309f1fa5
+# SHA1:e86f9d2876cf304569910ff89826c8e5aac84bf8
 #
 # This file was generated by pip-compile-multi.
 # To update, run:
@@ -7,39 +7,39 @@
 #
 annotated-types==0.7.0
     # via pydantic
-contourpy==1.3.2
+contourpy==1.3.3
     # via matplotlib
 cyclebane==24.10.0
     # via sciline
 cycler==0.12.1
     # via matplotlib
-dnspython==2.7.0
+dnspython==2.8.0
     # via email-validator
-email-validator==2.2.0
+email-validator==2.3.0
     # via scippneutron
-fonttools==4.59.0
+fonttools==4.60.1
     # via matplotlib
-h5py==3.14.0
+h5py==3.15.1
     # via
     #   scippneutron
     #   scippnexus
-idna==3.10
+idna==3.11
     # via email-validator
-kiwisolver==1.4.8
+kiwisolver==1.4.9
     # via matplotlib
 lazy-loader==0.4
     # via
     #   plopp
     #   scippneutron
-matplotlib==3.10.3
+matplotlib==3.10.7
     # via
     #   mpltoolbox
     #   plopp
-mpltoolbox==25.5.0
+mpltoolbox==25.10.0
     # via scippneutron
-networkx==3.4.2
+networkx==3.5
     # via cyclebane
-numpy==2.2.6
+numpy==2.3.4
     # via
     #   contourpy
     #   h5py
@@ -51,22 +51,22 @@ packaging==25.0
     # via
     #   lazy-loader
     #   matplotlib
-pillow==11.3.0
+pillow==12.0.0
     # via matplotlib
-plopp==25.7.0
+plopp==25.10.0
     # via scippneutron
-pydantic==2.11.7
+pydantic==2.12.3
     # via scippneutron
-pydantic-core==2.33.2
+pydantic-core==2.41.4
     # via pydantic
-pyparsing==3.2.3
+pyparsing==3.2.5
     # via matplotlib
 python-dateutil==2.9.0.post0
     # via
     #   matplotlib
     #   scippneutron
     #   scippnexus
-sciline==25.5.2
+sciline==25.11.0
     # via -r base.in
 scipp==25.8.0
     # via
@@ -79,17 +79,17 @@ scippnexus==25.6.0
     # via
     #   -r base.in
     #   scippneutron
-scipy==1.15.3
+scipy==1.16.3
     # via
     #   scippneutron
     #   scippnexus
 six==1.17.0
     # via python-dateutil
-typing-extensions==4.14.1
+typing-extensions==4.15.0
     # via
     #   pydantic
     #   pydantic-core
     #   sciline
     #   typing-inspection
-typing-inspection==0.4.1
+typing-inspection==0.4.2
     # via pydantic

{essreduce-25.10.1 → essreduce-25.11.0}/requirements/basetest.txt

@@ -7,49 +7,51 @@
 #
 asttokens==3.0.0
     # via stack-data
-certifi==2025.7.14
+certifi==2025.10.5
     # via requests
-charset-normalizer==3.4.2
+charset-normalizer==3.4.4
     # via requests
-comm==0.2.2
+comm==0.2.3
     # via ipywidgets
-contourpy==1.3.2
+contourpy==1.3.3
     # via matplotlib
 cycler==0.12.1
     # via matplotlib
 decorator==5.2.1
     # via ipython
-executing==2.2.0
+executing==2.2.1
     # via stack-data
-fonttools==4.59.0
+fonttools==4.60.1
     # via matplotlib
-idna==3.10
+idna==3.11
     # via requests
-iniconfig==2.1.0
+iniconfig==2.3.0
     # via pytest
-ipython==8.37.0
+ipython==9.6.0
     # via ipywidgets
-ipywidgets==8.1.7
+ipython-pygments-lexers==1.1.1
+    # via ipython
+ipywidgets==8.1.8
     # via -r basetest.in
 jedi==0.19.2
     # via ipython
-jupyterlab-widgets==3.0.15
+jupyterlab-widgets==3.0.16
     # via ipywidgets
-kiwisolver==1.4.8
+kiwisolver==1.4.9
     # via matplotlib
 lazy-loader==0.4
     # via
     #   plopp
     #   tof
-llvmlite==0.44.0
+llvmlite==0.45.1
     # via numba
-matplotlib==3.10.3
+matplotlib==3.10.7
     # via plopp
-matplotlib-inline==0.1.7
+matplotlib-inline==0.2.1
     # via ipython
-numba==0.61.2
+numba==0.62.1
     # via -r basetest.in
-numpy==2.2.6
+numpy==2.3.4
     # via
     #   contourpy
     #   matplotlib
@@ -62,21 +64,21 @@ packaging==25.0
     #   matplotlib
     #   pooch
     #   pytest
-parso==0.8.4
+parso==0.8.5
     # via jedi
 pexpect==4.9.0
     # via ipython
-pillow==11.3.0
+pillow==12.0.0
     # via matplotlib
-platformdirs==4.3.8
+platformdirs==4.5.0
     # via pooch
-plopp==25.7.0
+plopp==25.10.0
     # via tof
 pluggy==1.6.0
     # via pytest
 pooch==1.8.2
     # via -r basetest.in
-prompt-toolkit==3.0.51
+prompt-toolkit==3.0.52
     # via ipython
 ptyprocess==0.7.0
     # via pexpect
@@ -85,18 +87,19 @@ pure-eval==0.2.3
 pygments==2.19.2
     # via
     #   ipython
+    #   ipython-pygments-lexers
     #   pytest
-pyparsing==3.2.3
+pyparsing==3.2.5
     # via matplotlib
-pytest==8.4.1
+pytest==8.4.2
     # via -r basetest.in
 python-dateutil==2.9.0.post0
     # via matplotlib
-requests==2.32.4
+requests==2.32.5
     # via pooch
 scipp==25.8.0
     # via tof
-scipy==1.15.3
+scipy==1.16.3
     # via
     #   -r basetest.in
     #   tof
@@ -104,19 +107,18 @@ six==1.17.0
     # via python-dateutil
 stack-data==0.6.3
     # via ipython
-tof==25.5.0
+tof==25.10.1
     # via -r basetest.in
 traitlets==5.14.3
     # via
-    #   comm
     #   ipython
     #   ipywidgets
     #   matplotlib-inline
-typing-extensions==4.14.1
+typing-extensions==4.15.0
     # via ipython
 urllib3==2.5.0
     # via requests
-wcwidth==0.2.13
+wcwidth==0.2.14
     # via prompt-toolkit
-widgetsnbextension==4.0.14
+widgetsnbextension==4.0.15
     # via ipywidgets