essdiffraction 25.6.0__tar.gz → 25.9.0__tar.gz

{essdiffraction-25.6.0 → essdiffraction-25.9.0}/.copier-answers.yml

@@ -1,9 +1,9 @@
 # Changes here will be overwritten by Copier; NEVER EDIT MANUALLY
-_commit: 3f79959
+_commit: 024a41b
 _src_path: gh:scipp/copier_template
 description: Diffraction data reduction for the European Spallation Source
 max_python: '3.13'
-min_python: '3.10'
+min_python: '3.11'
 namespace_package: ess
 nightly_deps: scipp,scippnexus,sciline,plopp,scippneutron,essreduce,tof
 orgname: scipp

essdiffraction-25.9.0/.github/workflows/nightly_at_main_lower_bound.yml

@@ -0,0 +1,37 @@
+name: Nightly test using lower bound dependencies
+
+on:
+  workflow_dispatch:
+  schedule:
+    - cron: '30 1 * * 1-5'
+
+jobs:
+  setup:
+    name: Setup variables
+    runs-on: 'ubuntu-24.04'
+    outputs:
+      min_python: ${{ steps.vars.outputs.min_python }}
+    steps:
+      - uses: actions/checkout@v4
+      - name: Get Python version for other CI jobs
+        id: vars
+        run: echo "min_python=$(< .github/workflows/python-version-ci)" >> "$GITHUB_OUTPUT"
+
+  tests:
+    name: Tests at lower bound
+    needs: setup
+    strategy:
+      matrix:
+        os: ['ubuntu-24.04']
+        python:
+          - version: '${{needs.setup.outputs.min_python}}'
+    runs-on: ${{ matrix.os }}
+    env:
+        ESS_PROTECTED_FILESTORE_USERNAME: ${{ secrets.ESS_PROTECTED_FILESTORE_USERNAME }}
+        ESS_PROTECTED_FILESTORE_PASSWORD: ${{ secrets.ESS_PROTECTED_FILESTORE_PASSWORD }}
+    steps:
+      - uses: actions/checkout@v4
+      - uses: astral-sh/setup-uv@v6
+        with:
+          python-version: ${{ matrix.python.version }}
+      - run: uv run --extra=test --resolution=lowest-direct pytest

essdiffraction-25.9.0/.github/workflows/python-version-ci

@@ -0,0 +1 @@
+3.11

{essdiffraction-25.6.0 → essdiffraction-25.9.0}/.github/workflows/release.yml

@@ -10,29 +10,6 @@ defaults:
     shell: bash -l {0}  # required for conda env
 
 jobs:
-  build_conda:
-    name: Conda build
-    runs-on: 'ubuntu-24.04'
-
-    steps:
-      - uses: actions/checkout@v4
-        with:
-          submodules: true
-          fetch-depth: 0  # history required so setuptools_scm can determine version
-
-      - uses: mamba-org/setup-micromamba@v1
-        with:
-          environment-name: build-env
-          create-args: >-
-            conda-build
-            boa
-      - run: conda mambabuild --channel conda-forge --channel scipp --no-anaconda-upload --override-channels --output-folder conda/package conda
-
-      - uses: actions/upload-artifact@v4
-        with:
-          name: conda-package-noarch
-          path: conda/package/noarch/*.tar.bz2
-
   build_wheels:
     name: Wheels
     runs-on: 'ubuntu-24.04'
@@ -60,7 +37,7 @@ jobs:
 
   upload_pypi:
     name: Deploy PyPI
-    needs: [build_wheels, build_conda]
+    needs: [build_wheels]
     runs-on: 'ubuntu-24.04'
     environment: release
     permissions:
@@ -70,25 +47,8 @@ jobs:
       - uses: actions/download-artifact@v4
       - uses: pypa/gh-action-pypi-publish@v1.12.4
 
-  upload_conda:
-    name: Deploy Conda
-    needs: [build_wheels, build_conda]
-    runs-on: 'ubuntu-24.04'
-    if: github.event_name == 'release' && github.event.action == 'published'
-
-    steps:
-      - uses: actions/download-artifact@v4
-      - uses: mamba-org/setup-micromamba@v1
-        with:
-          environment-name: upload-env
-          # frozen python due to breaking removal of 'imp' in 3.12
-          create-args: >-
-            anaconda-client
-            python=3.11
-      - run: anaconda --token ${{ secrets.ANACONDATOKEN }} upload --user scipp --label main $(ls conda-package-noarch/*.tar.bz2)
-
   docs:
-    needs: [upload_conda, upload_pypi]
+    needs: [upload_pypi]
     uses: ./.github/workflows/docs.yml
     with:
       publish: ${{ github.event_name == 'release' && github.event.action == 'published' }}

{essdiffraction-25.6.0 → essdiffraction-25.9.0}/.pre-commit-config.yaml

@@ -10,7 +10,6 @@ repos:
       - id: check-merge-conflict
       - id: check-toml
       - id: check-yaml
-        exclude: conda/meta.yaml
       - id: detect-private-key
       - id: trailing-whitespace
         args: [ --markdown-linebreak-ext=md ]

essdiffraction-25.9.0/.python-version

@@ -0,0 +1 @@
+3.11

{essdiffraction-25.6.0/src/essdiffraction.egg-info → essdiffraction-25.9.0}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: essdiffraction
-Version: 25.6.0
+Version: 25.9.0
 Summary: Diffraction data reduction for the European Spallation Source
 Author: Scipp contributors
 License-Expression: BSD-3-Clause
@@ -12,35 +12,35 @@ Classifier: Natural Language :: English
 Classifier: Operating System :: OS Independent
 Classifier: Programming Language :: Python :: 3
 Classifier: Programming Language :: Python :: 3 :: Only
-Classifier: Programming Language :: Python :: 3.10
 Classifier: Programming Language :: Python :: 3.11
 Classifier: Programming Language :: Python :: 3.12
 Classifier: Programming Language :: Python :: 3.13
 Classifier: Topic :: Scientific/Engineering
 Classifier: Typing :: Typed
-Requires-Python: >=3.10
+Requires-Python: >=3.11
 Description-Content-Type: text/markdown
 License-File: LICENSE
-Requires-Dist: dask
-Requires-Dist: essreduce>=25.05.3
+Requires-Dist: dask>=2022.1.0
+Requires-Dist: essreduce>=25.07.0
 Requires-Dist: graphviz
-Requires-Dist: numpy
-Requires-Dist: plopp>=25.03.0
-Requires-Dist: pythreejs
+Requires-Dist: numpy>=1.25
+Requires-Dist: plopp>=25.07.0
+Requires-Dist: pythreejs>=2.4.1
 Requires-Dist: sciline>=25.04.1
 Requires-Dist: scipp>=25.05.1
 Requires-Dist: scippneutron>=25.02.0
 Requires-Dist: scippnexus>=23.12.0
 Requires-Dist: tof>=25.01.2
 Provides-Extra: test
-Requires-Dist: pandas; extra == "test"
-Requires-Dist: pooch; extra == "test"
-Requires-Dist: pytest; extra == "test"
+Requires-Dist: pandas>=2.1.2; extra == "test"
+Requires-Dist: pooch>=1.5; extra == "test"
+Requires-Dist: pytest>=7.0; extra == "test"
+Requires-Dist: ipywidgets>=8.1.7; extra == "test"
 Dynamic: license-file
 
 [![Contributor Covenant](https://img.shields.io/badge/Contributor%20Covenant-2.1-4baaaa.svg)](CODE_OF_CONDUCT.md)
 [![PyPI badge](http://img.shields.io/pypi/v/essdiffraction.svg)](https://pypi.python.org/pypi/essdiffraction)
-[![Anaconda-Server Badge](https://anaconda.org/scipp/essdiffraction/badges/version.svg)](https://anaconda.org/scipp/essdiffraction)
+[![Anaconda-Server Badge](https://anaconda.org/conda-forge/essdiffraction/badges/version.svg)](https://anaconda.org/conda-forge/essdiffraction)
 [![License: BSD 3-Clause](https://img.shields.io/badge/License-BSD%203--Clause-blue.svg)](LICENSE)
 
 # ESSdiffraction

{essdiffraction-25.6.0 → essdiffraction-25.9.0}/README.md

@@ -1,6 +1,6 @@
 [![Contributor Covenant](https://img.shields.io/badge/Contributor%20Covenant-2.1-4baaaa.svg)](CODE_OF_CONDUCT.md)
 [![PyPI badge](http://img.shields.io/pypi/v/essdiffraction.svg)](https://pypi.python.org/pypi/essdiffraction)
-[![Anaconda-Server Badge](https://anaconda.org/scipp/essdiffraction/badges/version.svg)](https://anaconda.org/scipp/essdiffraction)
+[![Anaconda-Server Badge](https://anaconda.org/conda-forge/essdiffraction/badges/version.svg)](https://anaconda.org/conda-forge/essdiffraction)
 [![License: BSD 3-Clause](https://img.shields.io/badge/License-BSD%203--Clause-blue.svg)](LICENSE)
 
 # ESSdiffraction

{essdiffraction-25.6.0 → essdiffraction-25.9.0}/docs/about/index.md

@@ -2,11 +2,11 @@
 
 ## Development
 
-ESSdiffraction is an open source project by the [European Spallation Source ERIC](https://europeanspallationsource.se/) (ESS).
+ESSdiffraction is an open source project by the [European Spallation Source ERIC](https://ess.eu/) (ESS).
 
 ## License
 
-ESSdiffraction is available as open source under the [BSD-3 license](https://opensource.org/licenses/BSD-3-Clause).
+ESSdiffraction is available as open source under the [BSD-3 license](https://opensource.org/license/BSD-3-Clause).
 
 ## Citing ESSdiffraction
 

essdiffraction-25.9.0/docs/api-reference/index.md

@@ -0,0 +1,153 @@
+# API Reference
+
+## ESSpowder
+
+### Module Attributes
+```{eval-rst}
+.. currentmodule:: ess.powder
+
+.. autosummary::
+   :toctree: ../generated/attributes
+
+   providers
+
+.. autosummary::
+   :toctree: ../generated/classes
+
+   RunNormalization
+
+.. autosummary::
+   :toctree: ../generated/functions
+
+   with_pixel_mask_filenames
+```
+
+### Submodules
+
+```{eval-rst}
+.. autosummary::
+   :toctree: ../generated/modules
+   :template: module-template.rst
+   :recursive:
+
+   calibration
+   conversion
+   correction
+   filtering
+   grouping
+   logging
+   masking
+   smoothing
+   transform
+   types
+```
+
+## DREAM
+
+### Workflows
+
+
+```{eval-rst}
+.. currentmodule:: ess.dream
+
+.. autosummary::
+   :toctree: ../generated/functions
+
+   DreamGeant4MonitorHistogramWorkflow
+   DreamGeant4MonitorIntegratedWorkflow
+   DreamGeant4ProtonChargeWorkflow
+   DreamGeant4Workflow
+   DreamPowderWorkflow
+   DreamWorkflow
+```
+
+### Top-level functions
+
+```{eval-rst}
+.. currentmodule:: ess.dream
+
+.. autosummary::
+   :toctree: ../generated/functions
+
+   instrument_view
+   load_geant4_csv
+```
+
+### Top-level classes
+
+```{eval-rst}
+.. currentmodule:: ess.dream
+
+.. autosummary::
+   :toctree: ../generated/classes
+
+   InstrumentConfiguration
+```
+
+### Submodules
+
+```{eval-rst}
+.. autosummary::
+   :toctree: ../generated/modules
+   :template: module-template.rst
+   :recursive:
+
+   beamline
+   data
+   diagnostics
+   io
+```
+
+## BEER
+
+### Workflows
+
+
+```{eval-rst}
+.. currentmodule:: ess.beer
+
+.. autosummary::
+   :toctree: ../generated/functions
+
+   BeerModMcStasWorkflowKnownPeaks
+   BeerModMcStasWorkflow
+```
+
+### Top-level functions
+
+```{eval-rst}
+.. currentmodule:: ess.beer
+
+.. autosummary::
+   :toctree: ../generated/functions
+
+    load_beer_mcstas
+```
+
+### Submodules
+
+```{eval-rst}
+.. autosummary::
+   :toctree: ../generated/modules
+   :template: module-template.rst
+   :recursive:
+
+   clustering
+   conversions
+   data
+   io
+   workflow
+```
+
+## SNS powder
+
+```{eval-rst}
+.. currentmodule:: ess.snspowder
+
+.. autosummary::
+   :toctree: ../generated/modules
+   :template: module-template.rst
+   :recursive:
+
+   powgen
+```

essdiffraction-25.9.0/docs/bibliography.bib

@@ -0,0 +1,20 @@
+@book{Arblaster:2018,
+  author = {John W. Arblaster},
+  year = {2018},
+  title = {Selected Values of the Crystallographic Properties of the Elements},
+  publisher = {ASM International},
+  ISBN = {978-1-62708-154-2},
+  url = {https://www.asminternational.org/selected-values-of-the-crystallographic-properties-of-the-elements/results/-/journal_content/56/39867022/PUBLICATION/}
+}
+@article{ROUIJAA20187,
+title = {Beam modulation: A novel ToF-technique for high resolution diffraction at the Beamline for European Materials Engineering Research (BEER)},
+journal = {Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment},
+volume = {889},
+pages = {7-15},
+year = {2018},
+issn = {0168-9002},
+doi = {https://doi.org/10.1016/j.nima.2017.12.083},
+author = {M. Rouijaa and R. Kampmann and J. Šaroun and J. Fenske and P. Beran and M. Müller and P. Lukáš and A. Schreyer},
+keywords = {Time-of-flight diffractometer, Strain scanner, Residual stress},
+abstract = {The Beamline for European Materials Engineering Research (BEER) is under construction at the European Spallation Source (ESS) in Lund, Sweden. A basic requirement on BEER is to make best use of the long ESS pulse (2.86 ms) for engineering investigations. High-resolution diffraction, however, demands timing resolution up to 0.1% corresponding to a pulse length down to about 70 μs for the case of thermal neutrons (λ ∼ 1.8 Å). Such timing resolution can be achieved by pulse shaping techniques cutting a short section out of the long pulse, and thus paying for resolution by strong loss of intensity. In contrast to this, BEER proposes a novel operation mode called pulse modulation technique based on a new chopper design, which extracts several short pulses out of the long ESS pulse, and hence leads to a remarkable gain of intensity compared to nowadays existing conventional pulse shaping techniques. The potential of the new technique can be used with full advantage for investigating strains and textures of highly symmetric materials. Due to its instrument design and the high brilliance of the ESS pulse, BEER is expected to become the European flagship for engineering research for strain mapping and texture analysis.}
+}

{essdiffraction-25.6.0 → essdiffraction-25.9.0}/docs/conf.py

@@ -21,20 +21,21 @@ author = 'Scipp contributors'
 html_show_sourcelink = True
 
 extensions = [
-    "sphinx.ext.autodoc",
-    "sphinx.ext.autosummary",
-    "sphinx.ext.doctest",
-    "sphinx.ext.githubpages",
-    "sphinx.ext.intersphinx",
-    "sphinx.ext.mathjax",
-    "sphinx.ext.napoleon",
-    "sphinx.ext.viewcode",
-    "sphinx_autodoc_typehints",
-    "sphinx_copybutton",
-    "sphinx_design",
-    "sphinxcontrib.bibtex",
-    "nbsphinx",
-    "myst_parser",
+    'sphinx.ext.autodoc',
+    'sphinx.ext.autosummary',
+    'sphinx.ext.doctest',
+    'sphinx.ext.githubpages',
+    'sphinx.ext.intersphinx',
+    'sphinx.ext.mathjax',
+    'sphinx.ext.napoleon',
+    'sphinx.ext.viewcode',
+    'sphinx_autodoc_typehints',
+    'sphinx_copybutton',
+    'sphinx_design',
+    'sphinxcontrib.autodoc_pydantic',
+    'sphinxcontrib.bibtex',
+    'nbsphinx',
+    'myst_parser',
 ]
 
 try:
@@ -69,9 +70,17 @@ autodoc_type_aliases = {
 }
 
 intersphinx_mapping = {
-    "python": ("https://docs.python.org/3", None),
     "numpy": ("https://numpy.org/doc/stable/", None),
+    "pydantic": ("https://docs.pydantic.dev/latest", None),
+    "python": ("https://docs.python.org/3", None),
+    # Scipp:
+    "essreduce": ("https://scipp.github.io/essreduce", None),
+    "plopp": ("https://scipp.github.io/plopp", None),
+    "sciline": ("https://scipp.github.io/sciline", None),
     "scipp": ("https://scipp.github.io/", None),
+    "scippneutron": ("https://scipp.github.io/scippneutron", None),
+    "scippnexus": ("https://scipp.github.io/scippnexus", None),
+    "tof": ("https://scipp.github.io/tof", None),
 }
 
 # autodocs includes everything, even irrelevant API internals. autosummary
@@ -194,7 +203,7 @@ html_theme_options = {
         },
         {
             "name": "Conda",
-            "url": "https://anaconda.org/scipp/essdiffraction",
+            "url": "https://anaconda.org/conda-forge/essdiffraction",
             "icon": "fa-custom fa-anaconda",
             "type": "fontawesome",
         },
@@ -278,7 +287,8 @@ linkcheck_ignore = [
     "https://www.sciencedirect.com/science/article/pii/S2773183922000374",
     # Linkcheck seems to be denied access by some DOI resolvers.
     # Since DOIs are supposed to be permanent, we don't need to check them.'
-    r'https://doi\.org/',
+    r'https?://doi\.org/',
+    r'https?://dx\.doi\.org/',
 ]
 
 # -- Options for bibtex ---------------------------------------------------

{essdiffraction-25.6.0 → essdiffraction-25.9.0}/docs/developer/getting-started.md

@@ -40,7 +40,7 @@ Alternatively, if you want a different workflow, take a look at ``tox.ini`` or `
 Run the tests using
 
 ```sh
-tox -e py310
+tox -e py311
 ```
 
 (or just `tox` if you want to run all environments).