Merge pull request #195 from scipp/scn-metadata-utils

Use ScippNeutron's metadata utilities

Author: jl-wynen

pyproject.toml

@@ -33,14 +33,14 @@ requires-python = ">=3.10"
 dependencies = [
   "dask",
   "graphviz",
-  "essreduce>=24.11.3",
+  "essreduce>=25.02.4",
   "numpy",
   "pandas",
   "plopp",
   "pythreejs",
   "sciline>=24.06.2",
   "scipp>=24.09.1",  # Fixed new hist/bin API
-  "scippneutron>=24.06.0",
+  "scippneutron>=25.02.1",
   "scippnexus>=23.12.1",  # 23.12.0 and below deadlock in threaded use
 ]
 

requirements/base.in

@@ -4,12 +4,12 @@
 # The following was generated by 'tox -e deps', DO NOT EDIT MANUALLY!
 dask
 graphviz
-essreduce>=24.11.3
+essreduce>=25.02.4
 numpy
 pandas
 plopp
 pythreejs
 sciline>=24.06.2
 scipp>=24.09.1
-scippneutron>=24.06.0
+scippneutron>=25.02.1
 scippnexus>=23.12.1

requirements/base.txt

@@ -1,10 +1,12 @@
-# SHA1:71fbc763453db59fbe23acb0df92531c0434f7ef
+# SHA1:4505a5e875bef5ea2f9d5ce0d28ffeafee367336
 #
 # This file is autogenerated by pip-compile-multi
 # To update, run:
 #
 #    pip-compile-multi
 #
+annotated-types==0.7.0
+    # via pydantic
 asttokens==3.0.0
     # via stack-data
 click==8.1.8
@@ -19,11 +21,15 @@ cyclebane==24.10.0
     # via sciline
 cycler==0.12.1
     # via matplotlib
-dask==2025.1.0
+dask==2025.2.0
     # via -r base.in
 decorator==5.1.1
     # via ipython
-essreduce==25.2.0
+dnspython==2.7.0
+    # via email-validator
+email-validator==2.2.0
+    # via scippneutron
+essreduce==25.2.4
     # via -r base.in
 exceptiongroup==1.2.2
     # via ipython
@@ -35,10 +41,12 @@ fsspec==2025.2.0
     # via dask
 graphviz==0.20.3
     # via -r base.in
-h5py==3.12.1
+h5py==3.13.0
     # via
     #   scippneutron
     #   scippnexus
+idna==3.10
+    # via email-validator
 importlib-metadata==8.6.1
     # via dask
 ipydatawidgets==4.3.5
@@ -55,6 +63,8 @@ jupyterlab-widgets==3.0.13
     # via ipywidgets
 kiwisolver==1.4.8
     # via matplotlib
+lazy-loader==0.4
+    # via scippneutron
 locket==1.0.0
     # via partd
 matplotlib==3.10.0
@@ -67,7 +77,7 @@ mpltoolbox==24.5.1
     # via scippneutron
 networkx==3.4.2
     # via cyclebane
-numpy==2.2.2
+numpy==2.2.3
     # via
     #   -r base.in
     #   contourpy
@@ -83,6 +93,7 @@ numpy==2.2.2
 packaging==24.2
     # via
     #   dask
+    #   lazy-loader
     #   matplotlib
 pandas==2.2.3
     # via -r base.in
@@ -104,6 +115,10 @@ ptyprocess==0.7.0
     # via pexpect
 pure-eval==0.2.3
     # via stack-data
+pydantic==2.10.6
+    # via scippneutron
+pydantic-core==2.27.2
+    # via pydantic
 pygments==2.19.1
     # via ipython
 pyparsing==3.2.1
@@ -112,6 +127,7 @@ python-dateutil==2.9.0.post0
     # via
     #   matplotlib
     #   pandas
+    #   scippneutron
     #   scippnexus
 pythreejs==2.4.2
     # via -r base.in
@@ -129,7 +145,7 @@ scipp==25.2.0
     #   essreduce
     #   scippneutron
     #   scippnexus
-scippneutron==25.1.0
+scippneutron==25.2.1
     # via
     #   -r base.in
     #   essreduce
@@ -138,7 +154,7 @@ scippnexus==24.11.1
     #   -r base.in
     #   essreduce
     #   scippneutron
-scipy==1.15.1
+scipy==1.15.2
     # via
     #   scippneutron
     #   scippnexus
@@ -161,7 +177,10 @@ traitlets==5.14.3
 traittypes==0.2.1
     # via ipydatawidgets
 typing-extensions==4.12.2
-    # via ipython
+    # via
+    #   ipython
+    #   pydantic
+    #   pydantic-core
 tzdata==2025.1
     # via pandas
 wcwidth==0.2.13

requirements/basetest.txt

@@ -15,7 +15,7 @@ idna==3.10
     # via requests
 iniconfig==2.0.0
     # via pytest
-numpy==2.2.2
+numpy==2.2.3
     # via scipy
 packaging==24.2
     # via
@@ -31,7 +31,7 @@ pytest==8.3.4
     # via -r basetest.in
 requests==2.32.3
     # via pooch
-scipy==1.15.1
+scipy==1.15.2
     # via -r basetest.in
 tomli==2.2.1
     # via pytest

requirements/ci.txt

@@ -5,7 +5,7 @@
 #
 #    pip-compile-multi
 #
-cachetools==5.5.1
+cachetools==5.5.2
     # via tox
 certifi==2025.1.31
     # via requests

requirements/dev.txt

@@ -12,8 +12,6 @@
 -r static.txt
 -r test.txt
 -r wheels.txt
-annotated-types==0.7.0
-    # via pydantic
 anyio==4.8.0
     # via
     #   httpx
@@ -28,7 +26,7 @@ async-lru==2.0.4
     # via jupyterlab
 cffi==1.17.1
     # via argon2-cffi-bindings
-copier==9.4.1
+copier==9.5.0
     # via -r dev.in
 dunamai==1.23.0
     # via copier
@@ -87,10 +85,6 @@ prometheus-client==0.21.1
     # via jupyter-server
 pycparser==2.22
     # via cffi
-pydantic==2.10.6
-    # via copier
-pydantic-core==2.27.2
-    # via pydantic
 python-json-logger==3.2.1
     # via jupyter-events
 questionary==2.1.0

requirements/docs.txt

@@ -10,8 +10,6 @@ accessible-pygments==0.0.5
     # via pydata-sphinx-theme
 alabaster==1.0.0
     # via sphinx
-appnope==0.1.4
-    # via ipykernel
 attrs==25.1.0
     # via
     #   jsonschema
@@ -42,8 +40,6 @@ docutils==0.21.2
     #   sphinx
 fastjsonschema==2.21.1
     # via nbformat
-idna==3.10
-    # via requests
 imagesize==1.4.1
     # via sphinx
 ipykernel==6.29.5
@@ -83,7 +79,7 @@ mdit-py-plugins==0.4.2
     # via myst-parser
 mdurl==0.1.2
     # via markdown-it-py
-mistune==3.1.1
+mistune==3.1.2
     # via nbconvert
 myst-parser==4.0.1
     # via -r docs.in
@@ -108,7 +104,7 @@ platformdirs==4.3.6
     #   pooch
 pooch==1.8.2
     # via -r docs.in
-psutil==6.1.1
+psutil==7.0.0
     # via ipykernel
 pydata-sphinx-theme==0.16.1
     # via -r docs.in
@@ -124,7 +120,7 @@ requests==2.32.3
     # via
     #   pooch
     #   sphinx
-rpds-py==0.22.3
+rpds-py==0.23.0
     # via
     #   jsonschema
     #   referencing

requirements/nightly.txt

@@ -28,7 +28,7 @@ cyclebane==24.10.0
     # via sciline
 cycler==0.12.1
     # via matplotlib
-dask==2025.1.0
+dask==2025.2.0
     # via -r nightly.in
 decorator==5.1.1
     # via ipython
@@ -50,7 +50,7 @@ fsspec==2025.2.0
     # via dask
 graphviz==0.20.3
     # via -r nightly.in
-h5py==3.12.1
+h5py==3.13.0
     # via
     #   scippneutron
     #   scippnexus
@@ -92,7 +92,7 @@ mpltoolbox==24.5.1
     # via scippneutron
 networkx==3.4.2
     # via cyclebane
-numpy==2.2.2
+numpy==2.2.3
     # via
     #   -r nightly.in
     #   contourpy
@@ -181,7 +181,7 @@ scippnexus @ git+https://github.com/scipp/scippnexus@main
     #   -r nightly.in
     #   essreduce
     #   scippneutron
-scipy==1.15.1
+scipy==1.15.2
     # via
     #   -r nightly.in
     #   scippneutron

src/ess/isissans/general.py

@@ -20,14 +20,13 @@
     DetectorPixelShape,
     DetectorPositionOffset,
     Incident,
+    Measurement,
     MonitorData,
     MonitorPositionOffset,
     MonitorType,
     NeXusComponent,
     NeXusMonitorName,
     NonBackgroundWavelengthRange,
-    RunNumber,
-    RunTitle,
     RunType,
     SampleRun,
     ScatteringRunType,
@@ -174,14 +173,12 @@ def monitor_to_tof(
     return TofMonitor[RunType, MonitorType](da)
 
 
-def run_number(dg: LoadedFileContents[SampleRun]) -> RunNumber:
-    """Get the run number from the raw sample data."""
-    return RunNumber(int(dg['run_number']))
-
-
-def run_title(dg: LoadedFileContents[SampleRun]) -> RunTitle:
-    """Get the run title from the raw sample data."""
-    return RunTitle(dg['run_title'].value)
+def experiment_metadata(dg: LoadedFileContents[SampleRun]) -> Measurement:
+    """Get experiment metadata from the raw sample data."""
+    return Measurement(
+        title=dg['run_title'].value,
+        run_number=dg['run_number'],
+    )
 
 
 def helium3_tube_detector_pixel_shape() -> DetectorPixelShape[ScatteringRunType]:
@@ -235,6 +232,7 @@ def get_detector_ids_from_sample_run(data: TofData[SampleRun]) -> DetectorIDs:
 providers = (
     dummy_assemble_detector_data,
     dummy_assemble_monitor_data,
+    experiment_metadata,
     to_detector_position_offset,
     to_monitor_position_offset,
     get_source_position,
@@ -245,8 +243,6 @@ def get_detector_ids_from_sample_run(data: TofData[SampleRun]) -> DetectorIDs:
     get_monitor_data,
     data_to_tof,
     monitor_to_tof,
-    run_number,
-    run_title,
     lab_frame_transform,
     helium3_tube_detector_pixel_shape,
 )

src/ess/sans/io.py

@@ -8,19 +8,17 @@
 from .types import (
     BackgroundSubtractedIofQ,
     MaskedDetectorIDs,
+    Measurement,
     OutFilename,
     PixelMaskFilename,
-    RunNumber,
-    RunTitle,
 )
 
 
 def save_background_subtracted_iofq(
     *,
     iofq: BackgroundSubtractedIofQ,
     out_filename: OutFilename,
-    run_number: RunNumber,
-    run_title: RunTitle,
+    measurement: Measurement,
 ) -> None:
     """Save background-subtracted I(Q) histogram as an NXcanSAS file."""
     if iofq.bins is None:
@@ -30,7 +28,9 @@ def save_background_subtracted_iofq(
     if da.coords.is_edges('Q'):
         da.coords['Q'] = sc.midpoints(da.coords['Q'])
     with snx.File(out_filename, 'w') as f:
-        f['sasentry'] = nxcansas.SASentry(title=run_title, run=run_number)
+        f['sasentry'] = nxcansas.SASentry(
+            title=measurement.title, run=measurement.run_number_maybe_int
+        )
         f['sasentry']['sasdata'] = nxcansas.SASdata(da, Q_variances='resolutions')