Merge pull request #67 from scipp/wavelength-binning-union

Allow both bin edges and number of bins in parameter `WavelengthBins`
scipp · Jun 24, 2024 · 0db19b2 · 0db19b2
2 parents 39b9ed1 + d3ba44b
commit 0db19b2
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Showing 10 changed files with 34 additions and 37 deletions.
diff --git a/docs/examples/scaling_workflow.ipynb b/docs/examples/scaling_workflow.ipynb
@@ -73,13 +73,11 @@
     "import sciline as sl\n",
     "import scipp as sc\n",
     "\n",
-    "from ess.nmx.mtz_io import (\n",
-    "    providers as mtz_io_providers,\n",
-    "    default_parameters as mtz_io_params,\n",
-    ")\n",
+    "from ess.nmx.mtz_io import providers as mtz_io_providers, default_parameters as mtz_io_params\n",
     "from ess.nmx.mtz_io import SpaceGroupDesc\n",
-    "from ess.nmx.scaling import scaling_providers, scaling_params\n",
+    "from ess.nmx.scaling import providers as scaling_providers, default_parameters as scaling_params\n",
     "from ess.nmx.scaling import (\n",
+    "    WavelengthBins,\n",
     "    FilteredEstimatedScaledIntensities,\n",
     "    ReferenceWavelength,\n",
     "    ScaledIntensityLeftTailThreshold,\n",
@@ -101,6 +99,7 @@
     "        ),\n",
     "        **mtz_io_params,\n",
     "        **scaling_params,\n",
+    "        WavelengthBins: 250,\n",
     "    },\n",
     ")\n",
     "pl"

diff --git a/pyproject.toml b/pyproject.toml
@@ -32,11 +32,10 @@ requires-python = ">=3.10"
 dependencies = [
   "dask",
   "graphviz",
-  "numpy<2.0.0",
   "plopp",
   "sciline>=24.06.0",
   "scipp>=23.8.0",
-  "scippnexus>=23.9.0",
+  "scippnexus>=23.12.0",
   "pooch",
   "pandas",
   "gemmi",

diff --git a/requirements/base.in b/requirements/base.in
@@ -4,11 +4,10 @@
 # The following was generated by 'tox -e deps', DO NOT EDIT MANUALLY!
 dask
 graphviz
-numpy<2.0.0
 plopp
 sciline>=24.06.0
 scipp>=23.8.0
-scippnexus>=23.9.0
+scippnexus>=23.12.0
 pooch
 pandas
 gemmi

diff --git a/requirements/base.txt b/requirements/base.txt
@@ -1,4 +1,4 @@
-# SHA1:d990037ca721ab7b651343616ad51b7121679fd1
+# SHA1:bea70253436877e109e43f0839bf995cf4bbc84f
 #
 # This file is autogenerated by pip-compile-multi
 # To update, run:
@@ -19,7 +19,7 @@ cyclebane==24.6.0
     # via sciline
 cycler==0.12.1
     # via matplotlib
-dask==2024.6.0
+dask==2024.6.2
     # via -r base.in
 defusedxml==0.7.1
     # via -r base.in
@@ -35,6 +35,8 @@ h5py==3.11.0
     # via scippnexus
 idna==3.7
     # via requests
+importlib-metadata==7.2.1
+    # via dask
 kiwisolver==1.4.5
     # via matplotlib
 locket==1.0.0
@@ -43,9 +45,8 @@ matplotlib==3.9.0
     # via plopp
 networkx==3.3
     # via cyclebane
-numpy==1.26.4
+numpy==2.0.0
     # via
-    #   -r base.in
     #   contourpy
     #   h5py
     #   matplotlib
@@ -65,7 +66,7 @@ pillow==10.3.0
     # via matplotlib
 platformdirs==4.2.2
     # via pooch
-plopp==24.5.0
+plopp==24.6.0
     # via -r base.in
 pooch==1.8.2
     # via -r base.in
@@ -82,13 +83,13 @@ pyyaml==6.0.1
     # via dask
 requests==2.32.3
     # via pooch
-sciline==24.6.0
+sciline==24.6.1
     # via -r base.in
 scipp==24.6.0
     # via
     #   -r base.in
     #   scippnexus
-scippnexus==24.3.1
+scippnexus==24.6.0
     # via -r base.in
 scipy==1.13.1
     # via scippnexus
@@ -100,5 +101,7 @@ toolz==0.12.1
     #   partd
 tzdata==2024.1
     # via pandas
-urllib3==2.2.1
+urllib3==2.2.2
     # via requests
+zipp==3.19.2
+    # via importlib-metadata
diff --git a/requirements/ci.txt b/requirements/ci.txt
@@ -17,7 +17,7 @@ colorama==0.4.6
     # via tox
 distlib==0.3.8
     # via virtualenv
-filelock==3.15.1
+filelock==3.15.4
     # via
     #   tox
     #   virtualenv
@@ -38,7 +38,7 @@ platformdirs==4.2.2
     #   virtualenv
 pluggy==1.5.0
     # via tox
-pyproject-api==1.6.1
+pyproject-api==1.7.1
     # via tox
 requests==2.32.3
     # via -r ci.in
@@ -50,7 +50,7 @@ tomli==2.0.1
     #   tox
 tox==4.15.1
     # via -r ci.in
-urllib3==2.2.1
+urllib3==2.2.2
     # via requests
-virtualenv==20.26.2
+virtualenv==20.26.3
     # via tox
diff --git a/requirements/docs.txt b/requirements/docs.txt
@@ -129,7 +129,7 @@ pexpect==4.9.0
     # via ipython
 prompt-toolkit==3.0.47
     # via ipython
-psutil==5.9.8
+psutil==6.0.0
     # via ipykernel
 ptyprocess==0.7.0
     # via pexpect
@@ -173,7 +173,7 @@ sphinx==7.3.7
     #   sphinx-autodoc-typehints
     #   sphinx-copybutton
     #   sphinx-design
-sphinx-autodoc-typehints==2.1.1
+sphinx-autodoc-typehints==2.2.2
     # via -r docs.in
 sphinx-copybutton==0.5.2
     # via -r docs.in

diff --git a/requirements/nightly.in b/requirements/nightly.in
@@ -3,7 +3,6 @@
 # The following was generated by 'tox -e deps', DO NOT EDIT MANUALLY!
 dask
 graphviz
-numpy<2.0.0
 pooch
 pandas
 gemmi

diff --git a/requirements/nightly.txt b/requirements/nightly.txt
@@ -1,4 +1,4 @@
-# SHA1:cf810ac50e2bcd3c53242a4261e4ec4706454425
+# SHA1:38452d7c1b37c7bcf4e0819d4f3cfcbe168c62ad
 #
 # This file is autogenerated by pip-compile-multi
 # To update, run:
@@ -20,7 +20,7 @@ cyclebane==24.6.0
     # via sciline
 cycler==0.12.1
     # via matplotlib
-dask==2024.6.0
+dask==2024.6.2
     # via -r nightly.in
 defusedxml==0.7.1
     # via -r nightly.in
@@ -36,7 +36,7 @@ h5py==3.11.0
     # via scippnexus
 idna==3.7
     # via requests
-importlib-metadata==7.1.0
+importlib-metadata==7.2.1
     # via dask
 kiwisolver==1.4.5
     # via matplotlib
@@ -46,9 +46,8 @@ matplotlib==3.9.0
     # via plopp
 networkx==3.3
     # via cyclebane
-numpy==1.26.4
+numpy==2.0.0
     # via
-    #   -r nightly.in
     #   contourpy
     #   h5py
     #   matplotlib
@@ -98,7 +97,7 @@ toolz==0.12.1
     #   partd
 tzdata==2024.1
     # via pandas
-urllib3==2.2.1
+urllib3==2.2.2
     # via requests
 zipp==3.19.2
     # via importlib-metadata
diff --git a/requirements/static.txt b/requirements/static.txt
@@ -9,7 +9,7 @@ cfgv==3.4.0
     # via pre-commit
 distlib==0.3.8
     # via virtualenv
-filelock==3.15.1
+filelock==3.15.4
     # via virtualenv
 identify==2.5.36
     # via pre-commit
@@ -21,5 +21,5 @@ pre-commit==3.7.1
     # via -r static.in
 pyyaml==6.0.1
     # via pre-commit
-virtualenv==20.26.2
+virtualenv==20.26.3
     # via pre-commit
diff --git a/src/ess/nmx/scaling.py b/src/ess/nmx/scaling.py
@@ -2,14 +2,14 @@
 # Copyright (c) 2024 Scipp contributors (https://github.com/scipp)
 from collections.abc import Callable, Mapping
 from dataclasses import dataclass
-from typing import NewType, TypeVar
+from typing import NewType, TypeVar, Union
 
 import scipp as sc
 
 from .mtz_io import NMXMtzDataArray
 
 # User defined or configurable types
-WavelengthBins = NewType("WavelengthBins", sc.Variable)
+WavelengthBins = NewType("WavelengthBins", Union[sc.Variable, int])
 """User configurable wavelength binning"""
 ReferenceWavelength = NewType("ReferenceWavelength", sc.Variable | None)
 """The wavelength to select reference intensities."""
@@ -438,8 +438,7 @@ def calculate_wavelength_scale_factor(
     return WavelengthScaleFactors(scale_factor)
 
 
-# Providers and default parameters
-scaling_providers = (
+providers = (
     cut_tails,
     get_wavelength_binned,
     get_reference_wavelength,
@@ -451,7 +450,7 @@ def calculate_wavelength_scale_factor(
 )
 """Providers for scaling data."""
 
-scaling_params = {
+default_parameters = {
     WavelengthBins: sc.linspace("wavelength", 2.6, 3.6, 250, unit="angstrom"),
     ScaledIntensityLeftTailThreshold: DEFAULT_LEFT_TAIL_THRESHOLD,
     ScaledIntensityRightTailThreshold: DEFAULT_RIGHT_TAIL_THRESHOLD,
-Original file line number
+Diff line change
@@ Expand Up / @@ -3,7 +3,6 @@ @@
     # The following was generated by 'tox -e deps', DO NOT EDIT MANUALLY!
     dask
     graphviz
-    numpy<2.0.0
     pooch
     pandas
     gemmi
@@ Expand Down @@