Merge pull request #256 from scipp/cif-measurement

Add measurement metadata to CIF

Author: jl-wynen

pyproject.toml

@@ -38,7 +38,7 @@ dependencies = [
   "pythreejs>=2.4.1",
   "sciline>=25.04.1",
   "scipp>=25.11.0",
-  "scippneutron>=25.02.0",
+  "scippneutron>=26.3.0",
   "scippnexus>=23.12.0",
   "tof>=25.12.0",
   "ncrystal[cif]>=4.1.0",

requirements/base.in

@@ -10,7 +10,7 @@ plopp>=26.2.0
 pythreejs>=2.4.1
 sciline>=25.04.1
 scipp>=25.11.0
-scippneutron>=25.02.0
+scippneutron>=26.3.0
 scippnexus>=23.12.0
 tof>=25.12.0
 ncrystal[cif]>=4.1.0

requirements/base.txt

@@ -1,4 +1,4 @@
-# SHA1:13277aa03c7beef37838e768fb3e12ce43df7827
+# SHA1:81c10bea2bf8b09c721c1bb7b501d35596a04095
 #
 # This file was generated by pip-compile-multi.
 # To update, run:
@@ -39,7 +39,7 @@ essreduce==26.3.1
     # via -r base.in
 executing==2.2.1
     # via stack-data
-fonttools==4.61.1
+fonttools==4.62.0
     # via matplotlib
 fsspec==2026.2.0
     # via dask
@@ -171,7 +171,7 @@ scipp==26.3.0
     #   scippneutron
     #   scippnexus
     #   tof
-scippneutron==26.2.0
+scippneutron==26.3.0
     # via
     #   -r base.in
     #   essreduce

requirements/nightly.txt

@@ -42,7 +42,7 @@ essreduce @ git+https://github.com/scipp/essreduce@main
     # via -r nightly.in
 executing==2.2.1
     # via stack-data
-fonttools==4.61.1
+fonttools==4.62.0
     # via matplotlib
 fsspec==2026.2.0
     # via dask

src/ess/dream/io/cif.py

@@ -12,6 +12,7 @@
     CIFAuthors,
     EmptyCanSubtractedIntensityTof,
     IntensityTof,
+    Measurement,
     ReducedEmptyCanSubtractedTofCIF,
     ReducedTofCIF,
     ReducerSoftware,
@@ -26,6 +27,7 @@ def prepare_reduced_tof_cif(
     authors: CIFAuthors,
     beamline: Beamline[SampleRun],
     source: Source[SampleRun],
+    measurement: Measurement[SampleRun],
     reducers: ReducerSoftware,
     calibration: OutputCalibrationData,
 ) -> ReducedTofCIF:
@@ -61,6 +63,7 @@ def prepare_reduced_tof_cif(
         authors=authors,
         beamline=beamline,
         source=source,
+        measurement=measurement,
         reducers=reducers,
         calibration=calibration,
     )
@@ -72,6 +75,7 @@ def prepare_reduced_empty_can_subtracted_tof_cif(
     authors: CIFAuthors,
     beamline: Beamline[SampleRun],
     source: Source[SampleRun],
+    measurement: Measurement[SampleRun],
     reducers: ReducerSoftware,
     calibration: OutputCalibrationData,
 ) -> ReducedEmptyCanSubtractedTofCIF:
@@ -107,6 +111,7 @@ def prepare_reduced_empty_can_subtracted_tof_cif(
         authors=authors,
         beamline=beamline,
         source=source,
+        measurement=measurement,
         reducers=reducers,
         calibration=calibration,
     )
@@ -118,12 +123,14 @@ def _prepare_reduced_tof_cif_impl(
     authors: CIFAuthors,
     beamline: Beamline[SampleRun],
     source: Source[SampleRun],
+    measurement: Measurement[SampleRun],
     reducers: ReducerSoftware,
     calibration: OutputCalibrationData,
 ) -> ReducedTofCIF:
     to_save = _prepare_data(da)
     return ReducedTofCIF(
         cif.CIF('reduced_tof')
+        .with_measurement(measurement)
         .with_reducers(*(reducer.compact_repr for reducer in reducers))
         .with_authors(*authors)
         .with_beamline(beamline, source)

src/ess/dream/workflows.py

@@ -19,6 +19,7 @@
     EmptyCanRun,
     KeepEvents,
     LookupTableRelativeErrorThreshold,
+    Measurement,
     PixelMaskFilename,
     Position,
     ReducerSoftware,
@@ -227,6 +228,10 @@ def DreamGeant4Workflow(*, run_norm: RunNormalization, **kwargs) -> sciline.Pipe
             "monitor_bunker": float("inf"),
             "monitor_cave": float("inf"),
         },
+        # The GEANT4 files do not encode measurement information
+        Measurement[SampleRun]: Measurement[SampleRun](title=None),
+        Measurement[VanadiumRun]: Measurement[VanadiumRun](title=None),
+        Measurement[EmptyCanRun]: Measurement[EmptyCanRun](title=None),
     }
     for key, value in additional_parameters.items():
         wf[key] = value

src/ess/powder/types.py

@@ -215,6 +215,9 @@ class RawDataAndMetadata(sciline.Scope[RunType, sc.DataGroup], sc.DataGroup):
 Beamline = reduce_t.Beamline
 """Beamline metadata."""
 
+Measurement = reduce_t.Measurement
+"""Measurement metadata."""
+
 ReducerSoftware = NewType('ReducerSoftware', list[Software])
 """Pieces of software used to reduce the data."""
 

tests/dream/io/cif_test.py

@@ -1,6 +1,6 @@
 # SPDX-License-Identifier: BSD-3-Clause
 # Copyright (c) 2023 Scipp contributors (https://github.com/scipp)
-
+import datetime
 import io
 
 import pytest
@@ -14,6 +14,7 @@
     Beamline,
     CIFAuthors,
     IntensityTof,
+    Measurement,
     ReducerSoftware,
     Software,
 )
@@ -60,6 +61,10 @@ def test_save_reduced_tof(ioftof: IntensityTof, cal: OutputCalibrationData) -> N
             site="ESS",
         ),
         source=ESS_SOURCE,
+        measurement=Measurement(
+            title="Test measurement",
+            start_time=datetime.datetime(2026, 1, 2, 14, 58, 2, tzinfo=datetime.UTC),
+        ),
         reducers=ReducerSoftware(
             [
                 Software.from_package_metadata('ess.diffraction'),
@@ -78,6 +83,8 @@ def test_save_reduced_tof(ioftof: IntensityTof, cal: OutputCalibrationData) -> N
     assert f"ess.dream {__version__}" in result
     assert f"ess.powder {__version__}" in result
     assert '_diffrn_source.beamline DREAM' in result
+    assert "_sc_meas.title 'Test measurement'" in result
+    assert "_pd_meas.datetime_initiated 2026-01-02T14:58:02" in result
     assert 'ZERO 0 0.2' in result
     assert 'DIFC 1 1.2' in result
     assert 'DIFA 2 -1.4' in result