Merge branch 'main' into tof-workflow

Author: nvaytet

pyproject.toml

@@ -32,14 +32,14 @@ requires-python = ">=3.10"
 # Make sure to list one dependency per line.
 dependencies = [
   "dask",
-  "essreduce>=25.02.3",
+  "essreduce>=25.02.4",
   "graphviz",
   "numpy",
   "plopp",
   "pythreejs",
   "sciline>=24.06.0",
   "scipp>=24.09.1",
-  "scippneutron>=24.11.0",
+  "scippneutron>=25.02.0",
   "scippnexus>=23.12.0",
   "tof>=25.01.2",
 ]

requirements/base.in

@@ -3,13 +3,17 @@
 # --- END OF CUSTOM SECTION ---
 # The following was generated by 'tox -e deps', DO NOT EDIT MANUALLY!
 dask
+<<<<<<< HEAD
 essreduce>=25.02.3
+=======
+essreduce>=25.02.4
+>>>>>>> main
 graphviz
 numpy
 plopp
 pythreejs
 sciline>=24.06.0
 scipp>=24.09.1
-scippneutron>=24.11.0
+scippneutron>=25.02.0
 scippnexus>=23.12.0
 tof>=25.01.2

requirements/base.txt

@@ -1,4 +1,8 @@
+<<<<<<< HEAD
 # SHA1:453953b7160748669892413b1efa541107c4a89b
+=======
+# SHA1:4b779f60b811ecde0982bc9dc5df5ed5b296b876
+>>>>>>> main
 #
 # This file is autogenerated by pip-compile-multi
 # To update, run:
@@ -29,7 +33,11 @@ dnspython==2.7.0
     # via email-validator
 email-validator==2.2.0
     # via scippneutron
+<<<<<<< HEAD
 essreduce==25.2.3
+=======
+essreduce==25.2.4
+>>>>>>> main
     # via -r base.in
 executing==2.2.0
     # via stack-data
@@ -45,8 +53,11 @@ h5py==3.12.1
     #   scippnexus
 idna==3.10
     # via email-validator
+<<<<<<< HEAD
 importlib-resources==6.5.2
     # via tof
+=======
+>>>>>>> main
 ipydatawidgets==4.3.5
     # via pythreejs
 ipython==8.32.0
@@ -138,7 +149,10 @@ scipp==25.2.0
     #   essreduce
     #   scippneutron
     #   scippnexus
+<<<<<<< HEAD
     #   tof
+=======
+>>>>>>> main
 scippneutron==25.2.0
     # via
     #   -r base.in

requirements/nightly.txt

@@ -54,8 +54,11 @@ idna==3.10
     # via
     #   email-validator
     #   requests
+<<<<<<< HEAD
 importlib-resources==6.5.2
     # via tof
+=======
+>>>>>>> main
 iniconfig==2.0.0
     # via pytest
 ipydatawidgets==4.3.5
@@ -188,8 +191,11 @@ six==1.17.0
     # via python-dateutil
 stack-data==0.6.3
     # via ipython
+<<<<<<< HEAD
 tof @ git+https://github.com/scipp/tof@main
     # via -r nightly.in
+=======
+>>>>>>> main
 toolz==1.0.0
     # via
     #   dask

src/ess/dream/io/cif.py

@@ -4,15 +4,27 @@
 """CIF writer for DREAM."""
 
 import scipp as sc
-from scippneutron import metadata
 from scippneutron.io import cif
 
 from ess.powder.calibration import OutputCalibrationData
-from ess.powder.types import CIFAuthors, IofTof, ReducedTofCIF
+from ess.powder.types import (
+    Beamline,
+    CIFAuthors,
+    IofTof,
+    ReducedTofCIF,
+    ReducerSoftwares,
+    Source,
+)
 
 
 def prepare_reduced_tof_cif(
-    da: IofTof, *, authors: CIFAuthors, calibration: OutputCalibrationData
+    da: IofTof,
+    *,
+    authors: CIFAuthors,
+    beamline: Beamline,
+    source: Source,
+    reducers: ReducerSoftwares,
+    calibration: OutputCalibrationData,
 ) -> ReducedTofCIF:
     """Construct a CIF builder with reduced data in d-spacing.
 
@@ -25,6 +37,12 @@ def prepare_reduced_tof_cif(
         Reduced 1d data with a ``'tof'`` dimension and coordinate.
     authors:
         List of authors to write to the file.
+    beamline:
+        Information about the beamline that the data was produced at.
+    source:
+        Information about the neutron source.
+    reducers:
+        List of software pieces used to reduce the data.
     calibration:
         Coefficients for conversion between d-spacing and final ToF.
         See :meth:`scippneutron.io.cif.CIF.with_powder_calibration`.
@@ -35,14 +53,12 @@ def prepare_reduced_tof_cif(
         An object that contains the reduced data and metadata.
         Us its ``save`` method to write the CIF file.
     """
-    from .. import __version__
-
     to_save = _prepare_data(da)
     return ReducedTofCIF(
         cif.CIF('reduced_tof')
-        .with_reducers(f'ess.dream v{__version__}')
+        .with_reducers(*(reducer.compact_repr for reducer in reducers))
         .with_authors(*authors)
-        .with_beamline(beamline=metadata.Beamline(name='DREAM', facility='ESS'))
+        .with_beamline(beamline, source)
         .with_powder_calibration(calibration.to_cif_format())
         .with_reduced_powder_data(to_save)
     )

src/ess/dream/io/geant4.py

@@ -6,8 +6,10 @@
 import scipp as sc
 import scippneutron as scn
 import scippnexus as snx
+from scippneutron.metadata import ESS_SOURCE
 
 from ess.powder.types import (
+    Beamline,
     CalibratedDetector,
     CalibratedMonitor,
     CalibrationData,
@@ -26,6 +28,7 @@
     Position,
     RunType,
     SampleRun,
+    Source,
     VanadiumRun,
 )
 from ess.reduce.nexus.types import CalibratedBeamline
@@ -347,6 +350,18 @@ def extract_monitor_ltotal(
     return MonitorLtotal[RunType, MonitorType](monitor.coords["Ltotal"])
 
 
+def dream_beamline() -> Beamline:
+    return Beamline(
+        name="DREAM",
+        facility="ESS",
+        site="ESS",
+    )
+
+
+def ess_source() -> Source:
+    return ESS_SOURCE
+
+
 def LoadGeant4Workflow() -> sciline.Pipeline:
     """
     Workflow for loading NeXus data.
@@ -365,4 +380,6 @@ def LoadGeant4Workflow() -> sciline.Pipeline:
     wf.insert(dummy_sample_position)
     wf.insert(extract_detector_ltotal)
     wf.insert(extract_monitor_ltotal)
+    wf.insert(dream_beamline)
+    wf.insert(ess_source)
     return wf

src/ess/dream/workflow.py

@@ -8,6 +8,7 @@
 import sciline
 import scipp as sc
 import scippnexus as snx
+from scippneutron.metadata import Software
 
 from ess.powder import providers as powder_providers
 from ess.powder import with_pixel_mask_filenames
@@ -20,6 +21,7 @@
     CaveMonitorPosition,  # Should this be a DREAM-only parameter?
     PixelMaskFilename,
     Position,
+    ReducerSoftwares,
     SampleRun,
     TofMask,
     TwoThetaMask,
@@ -51,14 +53,27 @@ def default_parameters() -> dict:
         Position[snx.NXsource, VanadiumRun]: source_position,
         AccumulatedProtonCharge[SampleRun]: charge,
         AccumulatedProtonCharge[VanadiumRun]: charge,
-        CIFAuthors: CIFAuthors([]),
         TofMask: None,
         WavelengthMask: None,
         TwoThetaMask: None,
         CaveMonitorPosition: sc.vector([0.0, 0.0, -4220.0], unit='mm'),
+        CIFAuthors: CIFAuthors([]),
+        ReducerSoftwares: _collect_reducer_software(),
     }
 
 
+def _collect_reducer_software() -> ReducerSoftwares:
+    return ReducerSoftwares(
+        [
+            Software.from_package_metadata('ess.diffraction'),
+            Software.from_package_metadata('ess.dream'),
+            Software.from_package_metadata('ess.powder'),
+            Software.from_package_metadata('scippneutron'),
+            Software.from_package_metadata('scipp'),
+        ]
+    )
+
+
 def DreamGeant4Workflow(*, run_norm: RunNormalization) -> sciline.Pipeline:
     """
     Workflow with default parameters for the Dream Geant4 simulation.

src/ess/powder/types.py

@@ -15,6 +15,7 @@
 import scipp as sc
 from scippneutron import metadata
 from scippneutron.io import cif
+from scippneutron.metadata import Person, Software
 
 from ess.reduce.nexus import types as reduce_t
 from ess.reduce.time_of_flight import types as tof_t
@@ -198,8 +199,16 @@ class RawDataAndMetadata(sciline.Scope[RunType, sc.DataGroup], sc.DataGroup):
 WavelengthMask = NewType("WavelengthMask", Callable | None)
 """WavelengthMask is a callable that returns a mask for a given WavelengthData."""
 
+Beamline = reduce_t.Beamline
+"""Beamline metadata."""
 
-CIFAuthors = NewType("CIFAuthors", list[metadata.Person])
+ReducerSoftwares = NewType('ReducerSoftware', list[Software])
+"""Pieces of software used to reduce the data."""
+
+Source = reduce_t.Source
+"""Neutron source metadata."""
+
+CIFAuthors = NewType('CIFAuthors', list[Person])
 """List of authors to save to output CIF files."""
 
 ReducedTofCIF = NewType("ReducedTofCIF", cif.CIF)

tests/dream/io/cif_test.py

@@ -5,12 +5,12 @@
 
 import pytest
 import scipp as sc
-from scippneutron import metadata
 from scippneutron.io import cif
+from scippneutron.metadata import ESS_SOURCE, Person
 
 import ess.dream.io.cif
 from ess.powder.calibration import OutputCalibrationData
-from ess.powder.types import CIFAuthors, IofTof
+from ess.powder.types import Beamline, CIFAuthors, IofTof, ReducerSoftwares, Software
 
 
 @pytest.fixture
@@ -44,14 +44,33 @@ def save_reduced_tof_to_str(cif_: cif.CIF) -> str:
 def test_save_reduced_tof(ioftof: IofTof, cal: OutputCalibrationData) -> None:
     from ess.dream import __version__
 
-    author = metadata.Person(name='John Doe', corresponding=True)
+    author = Person(name='John Doe', corresponding=True)
     cif_ = ess.dream.io.cif.prepare_reduced_tof_cif(
-        ioftof, authors=CIFAuthors([author]), calibration=cal
+        ioftof,
+        authors=CIFAuthors([author]),
+        beamline=Beamline(
+            name="DREAM",
+            facility="ESS",
+            site="ESS",
+        ),
+        source=ESS_SOURCE,
+        reducers=ReducerSoftwares(
+            [
+                Software.from_package_metadata('ess.diffraction'),
+                Software.from_package_metadata('ess.dream'),
+                Software.from_package_metadata('ess.powder'),
+                Software.from_package_metadata('scippneutron'),
+                Software.from_package_metadata('scipp'),
+            ]
+        ),
+        calibration=cal,
     )
     result = save_reduced_tof_to_str(cif_)
 
     assert "_audit_contact_author.name 'John Doe'" in result
-    assert f"_computing.diffrn_reduction 'ess.dream v{__version__}'" in result
+    assert f"_computing.diffrn_reduction\n'ess.diffraction {__version__}'" in result
+    assert f"ess.dream {__version__}" in result
+    assert f"ess.powder {__version__}" in result
     assert '_diffrn_source.beamline DREAM' in result
     assert 'ZERO 0 0.2' in result
     assert 'DIFC 1 1.2' in result