Merge pull request #124 from scipp/scn-metadata-utils

Use ScippNeutron's metadata utilities

Author: nvaytet

pyproject.toml

@@ -32,14 +32,14 @@ requires-python = ">=3.10"
 # Make sure to list one dependency per line.
 dependencies = [
   "dask",
-  "essreduce>=24.12.0",
+  "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",
 ]
 

requirements/base.in

@@ -3,12 +3,12 @@
 # --- END OF CUSTOM SECTION ---
 # The following was generated by 'tox -e deps', DO NOT EDIT MANUALLY!
 dask
-essreduce>=24.12.0
+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

requirements/base.txt

@@ -1,10 +1,12 @@
-# SHA1:1c545a5dfb8b66d23509534f3ddf41f94ead839c
+# SHA1:4b779f60b811ecde0982bc9dc5df5ed5b296b876
 #
 # 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
@@ -19,14 +21,16 @@ 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
 executing==2.2.0
     # via stack-data
 fonttools==4.56.0
@@ -39,8 +43,8 @@ h5py==3.12.1
     # via
     #   scippneutron
     #   scippnexus
-importlib-metadata==8.6.1
-    # via dask
+idna==3.10
+    # via email-validator
 ipydatawidgets==4.3.5
     # via pythreejs
 ipython==8.32.0
@@ -55,6 +59,8 @@ 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 +73,7 @@ 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
@@ -82,6 +88,7 @@ numpy==2.2.2
 packaging==24.2
     # via
     #   dask
+    #   lazy-loader
     #   matplotlib
 parso==0.8.4
     # via jedi
@@ -101,13 +108,18 @@ 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
     # via matplotlib
 python-dateutil==2.9.0.post0
     # via
     #   matplotlib
+    #   scippneutron
     #   scippnexus
 pythreejs==2.4.2
     # via -r base.in
@@ -123,7 +135,7 @@ scipp==25.2.0
     #   essreduce
     #   scippneutron
     #   scippnexus
-scippneutron==25.1.0
+scippneutron==25.2.0
     # via
     #   -r base.in
     #   essreduce
@@ -132,7 +144,7 @@ scippnexus==24.11.1
     #   -r base.in
     #   essreduce
     #   scippneutron
-scipy==1.15.1
+scipy==1.15.2
     # via
     #   scippneutron
     #   scippnexus
@@ -155,10 +167,10 @@ traitlets==5.14.3
 traittypes==0.2.1
     # via ipydatawidgets
 typing-extensions==4.12.2
-    # via ipython
+    # via
+    #   pydantic
+    #   pydantic-core
 wcwidth==0.2.13
     # via prompt-toolkit
 widgetsnbextension==4.0.13
     # via ipywidgets
-zipp==3.21.0
-    # via importlib-metadata

requirements/basetest.txt

@@ -9,13 +9,11 @@ certifi==2025.1.31
     # via requests
 charset-normalizer==3.4.1
     # via requests
-exceptiongroup==1.2.2
-    # via pytest
 idna==3.10
     # via requests
 iniconfig==2.0.0
     # via pytest
-numpy==2.2.2
+numpy==2.2.3
     # via pandas
 packaging==24.2
     # via
@@ -39,8 +37,6 @@ requests==2.32.3
     # via pooch
 six==1.17.0
     # via python-dateutil
-tomli==2.2.1
-    # via pytest
 tzdata==2025.1
     # via pandas
 urllib3==2.3.0

requirements/ci.txt

@@ -44,14 +44,8 @@ requests==2.32.3
     # via -r ci.in
 smmap==5.0.2
     # via gitdb
-tomli==2.2.1
-    # via
-    #   pyproject-api
-    #   tox
 tox==4.24.1
     # via -r ci.in
-typing-extensions==4.12.2
-    # via tox
 urllib3==2.3.0
     # via requests
 virtualenv==20.29.2

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
@@ -44,8 +42,6 @@ docutils==0.21.2
     #   sphinxcontrib-bibtex
 fastjsonschema==2.21.1
     # via nbformat
-idna==3.10
-    # via requests
 imagesize==1.4.1
     # via sphinx
 ipykernel==6.29.5
@@ -116,7 +112,7 @@ platformdirs==4.3.6
     #   pooch
 pooch==1.8.2
     # via -r docs.in
-psutil==6.1.1
+psutil==7.0.0
     # via ipykernel
 pyarrow==19.0.0
     # via -r docs.in
@@ -182,8 +178,6 @@ sphinxcontrib-serializinghtml==2.0.0
     # via sphinx
 tinycss2==1.4.0
     # via bleach
-tomli==2.2.1
-    # via sphinx
 tornado==6.4.2
     # via
     #   ipykernel
@@ -196,3 +190,6 @@ webencodings==0.5.1
     # via
     #   bleach
     #   tinycss2
+
+# The following packages are considered to be unsafe in a requirements file:
+# setuptools

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
@@ -38,10 +38,6 @@ email-validator==2.2.0
     # via scippneutron
 essreduce @ git+https://github.com/scipp/essreduce@main
     # via -r nightly.in
-exceptiongroup==1.2.2
-    # via
-    #   ipython
-    #   pytest
 executing==2.2.0
     # via stack-data
 fonttools==4.56.0
@@ -58,8 +54,6 @@ idna==3.10
     # via
     #   email-validator
     #   requests
-importlib-metadata==8.6.1
-    # via dask
 iniconfig==2.0.0
     # via pytest
 ipydatawidgets==4.3.5
@@ -92,7 +86,7 @@ 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
@@ -181,16 +175,14 @@ scippnexus @ git+https://github.com/scipp/scippnexus@main
     #   -r nightly.in
     #   essreduce
     #   scippneutron
-scipy==1.15.1
+scipy==1.15.2
     # via
     #   scippneutron
     #   scippnexus
 six==1.17.0
     # via python-dateutil
 stack-data==0.6.3
     # via ipython
-tomli==2.2.1
-    # via pytest
 toolz==1.0.0
     # via
     #   dask
@@ -207,7 +199,6 @@ traittypes==0.2.1
     # via ipydatawidgets
 typing-extensions==4.12.2
     # via
-    #   ipython
     #   pydantic
     #   pydantic-core
 tzdata==2025.1
@@ -218,5 +209,3 @@ wcwidth==0.2.13
     # via prompt-toolkit
 widgetsnbextension==4.0.13
     # via ipywidgets
-zipp==3.21.0
-    # via importlib-metadata

requirements/wheels.txt

@@ -11,5 +11,3 @@ packaging==24.2
     # via build
 pyproject-hooks==1.2.0
     # via build
-tomli==2.2.1
-    # via build

src/ess/dream/io/cif.py

@@ -7,11 +7,24 @@
 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.
 
@@ -24,6 +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`.
@@ -34,14 +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='DREAM', facility='ESS')
+        .with_beamline(beamline, source)
         .with_powder_calibration(calibration.to_cif_format())
         .with_reduced_powder_data(to_save)
     )