essdiffraction 24.6.0__tar.gz → 24.9.0__tar.gz

{essdiffraction-24.6.0 → essdiffraction-24.9.0}/.copier-answers.ess.yml

@@ -1,3 +1,3 @@
 # Changes here will be overwritten by Copier; NEVER EDIT MANUALLY
-_commit: 847e5e4
+_commit: 0951a4b
 _src_path: https://github.com/scipp/ess_template

{essdiffraction-24.6.0 → essdiffraction-24.9.0}/.copier-answers.yml

@@ -1,13 +1,13 @@
 # Changes here will be overwritten by Copier; NEVER EDIT MANUALLY
-_commit: afbe5c7
+_commit: 75b9a8f
 _src_path: gh:scipp/copier_template
 description: Diffraction data reduction for the European Spallation Source
 max_python: '3.12'
 min_python: '3.10'
 namespace_package: ess
-nightly_deps: scipp,scippnexus,sciline,plopp,scippneutron
+nightly_deps: scipp,scippnexus,sciline,plopp,scippneutron,essreduce
 orgname: scipp
 prettyname: ESSdiffraction
 projectname: essdiffraction
-related_projects: Scipp,ScippNexus,ScippNeutron,Sciline,Plopp
+related_projects: Scipp,ScippNexus,ScippNeutron,Sciline,Plopp,ESSreduce
 year: 2024

essdiffraction-24.9.0/.github/ISSUE_TEMPLATE/blank.md

@@ -0,0 +1,8 @@
+---
+name: Blank
+about: General issue that does not fit another category
+title: ''
+labels: ''
+assignees: ''
+
+---

{essdiffraction-24.6.0 → essdiffraction-24.9.0}/.github/workflows/ci.yml

@@ -27,7 +27,7 @@ jobs:
       - uses: pre-commit/action@v3.0.1
         with:
           extra_args: --all-files
-      - uses: pre-commit-ci/lite-action@v1.0.2
+      - uses: pre-commit-ci/lite-action@v1.0.3
         if: always()
         with:
           msg: Apply automatic formatting
@@ -46,6 +46,7 @@ jobs:
       os-variant: ${{ matrix.os }}
       python-version: ${{ matrix.python.version }}
       tox-env: ${{ matrix.python.tox-env }}
+    secrets: inherit
 
   docs:
     needs: tests
@@ -54,3 +55,4 @@ jobs:
       publish: false
       linkcheck: ${{ contains(matrix.variant.os, 'ubuntu') && github.ref == 'refs/heads/main' }}
       branch: ${{ github.head_ref == '' && github.ref_name || github.head_ref }}
+    secrets: inherit

{essdiffraction-24.6.0 → essdiffraction-24.9.0}/.github/workflows/docs.yml

@@ -42,6 +42,10 @@ jobs:
   docs:
     name: Build documentation
     runs-on: 'ubuntu-22.04'
+    env:
+        ESS_PROTECTED_FILESTORE_USERNAME: ${{ secrets.ESS_PROTECTED_FILESTORE_USERNAME }}
+        ESS_PROTECTED_FILESTORE_PASSWORD: ${{ secrets.ESS_PROTECTED_FILESTORE_PASSWORD }}
+
     steps:
       - run: sudo apt install --yes graphviz pandoc
       - uses: actions/checkout@v4
@@ -65,7 +69,7 @@ jobs:
           name: docs_html
           path: html/
 
-      - uses: JamesIves/github-pages-deploy-action@v4.6.0
+      - uses: JamesIves/github-pages-deploy-action@v4.6.4
         if: ${{ inputs.publish }}
         with:
           branch: gh-pages

{essdiffraction-24.6.0 → essdiffraction-24.9.0}/.github/workflows/nightly_at_main.yml

@@ -31,3 +31,4 @@ jobs:
       os-variant: ${{ matrix.os }}
       python-version: ${{ matrix.python.version }}
       tox-env: ${{ matrix.python.tox-env }}
+    secrets: inherit

{essdiffraction-24.6.0 → essdiffraction-24.9.0}/.github/workflows/nightly_at_release.yml

@@ -38,3 +38,4 @@ jobs:
       python-version: ${{ matrix.python.version }}
       tox-env: ${{ matrix.python.tox-env }}
       checkout_ref: ${{ needs.setup.outputs.release_tag }}
+    secrets: inherit

{essdiffraction-24.6.0 → essdiffraction-24.9.0}/.github/workflows/test.yml

@@ -41,8 +41,26 @@ on:
         type: string
 
 jobs:
+  package-test:
+    runs-on: ${{ inputs.os-variant }}
+
+    steps:
+      - uses: actions/checkout@v4
+        with:
+          ref: ${{ inputs.checkout_ref }}
+      - uses: actions/setup-python@v5
+        with:
+          python-version: ${{ inputs.python-version }}
+      - run: python -m pip install --upgrade pip
+      - run: python -m pip install .
+      - run: python tests/package_test.py
+        name: Run package tests
+
   test:
     runs-on: ${{ inputs.os-variant }}
+    env:
+        ESS_PROTECTED_FILESTORE_USERNAME: ${{ secrets.ESS_PROTECTED_FILESTORE_USERNAME }}
+        ESS_PROTECTED_FILESTORE_PASSWORD: ${{ secrets.ESS_PROTECTED_FILESTORE_PASSWORD }}
 
     steps:
       - uses: actions/checkout@v4

{essdiffraction-24.6.0 → essdiffraction-24.9.0}/.github/workflows/unpinned.yml

@@ -38,3 +38,4 @@ jobs:
       python-version: ${{ matrix.python.version }}
       tox-env: ${{ matrix.python.tox-env }}
       checkout_ref: ${{ needs.setup.outputs.release_tag }}
+    secrets: inherit

{essdiffraction-24.6.0 → essdiffraction-24.9.0}/.gitignore

@@ -4,11 +4,13 @@ dist
 html
 .tox
 *.egg-info
+uv.lock  # we lock dependencies with pip-compile, not uv
 
 *.sw?
 
 # Environments
 venv
+.venv
 
 # Caches
 .clangd/
@@ -20,6 +22,7 @@ __pycache__/
 .pytest_cache
 .mypy_cache
 docs/generated/
+.ruff_cache
 
 # Editor settings
 .idea/
@@ -38,3 +41,4 @@ docs/generated/
 *.cif
 *.rcif
 *.ort
+*.zip

{essdiffraction-24.6.0 → essdiffraction-24.9.0}/.pre-commit-config.yaml

@@ -1,6 +1,6 @@
 repos:
   - repo: https://github.com/pre-commit/pre-commit-hooks
-    rev: v4.5.0
+    rev: v4.6.0
     hooks:
       - id: check-added-large-files
       - id: check-json
@@ -14,14 +14,14 @@ repos:
         args: [ --markdown-linebreak-ext=md ]
         exclude: '\.svg'
   - repo: https://github.com/kynan/nbstripout
-    rev: 0.6.0
+    rev: 0.7.1
     hooks:
       - id: nbstripout
         types: [ "jupyter" ]
         args: [ "--drop-empty-cells",
                 "--extra-keys 'metadata.language_info.version cell.metadata.jp-MarkdownHeadingCollapsed cell.metadata.pycharm'" ]
   - repo: https://github.com/astral-sh/ruff-pre-commit
-    rev: v0.4.1
+    rev: v0.6.2
     hooks:
       - id: ruff
         args: [ --fix ]
@@ -29,7 +29,7 @@ repos:
       - id: ruff-format
         types_or: [ python, pyi ]
   - repo: https://github.com/codespell-project/codespell
-    rev: v2.2.6
+    rev: v2.3.0
     hooks:
       - id: codespell
         additional_dependencies:

essdiffraction-24.9.0/.python-version

@@ -0,0 +1 @@
+3.10

{essdiffraction-24.6.0/src/essdiffraction.egg-info → essdiffraction-24.9.0}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: essdiffraction
-Version: 24.6.0
+Version: 24.9.0
 Summary: Diffraction data reduction for the European Spallation Source
 Author: Scipp contributors
 License: BSD 3-Clause License
@@ -51,15 +51,19 @@ Requires-Python: >=3.10
 Description-Content-Type: text/markdown
 License-File: LICENSE
 Requires-Dist: dask
-Requires-Dist: essreduce
+Requires-Dist: essreduce>=24.08.2
 Requires-Dist: graphviz
-Requires-Dist: numpy<2.0.0
+Requires-Dist: numpy
 Requires-Dist: plopp
 Requires-Dist: pythreejs
 Requires-Dist: sciline>=24.06.0
-Requires-Dist: scipp>=23.8.0
-Requires-Dist: scippneutron>=23.9.0
+Requires-Dist: scipp>=24.09.1
+Requires-Dist: scippneutron>=24.9.0
 Requires-Dist: scippnexus>=23.12.0
+Provides-Extra: test
+Requires-Dist: pandas; extra == "test"
+Requires-Dist: pooch; extra == "test"
+Requires-Dist: pytest; extra == "test"
 
 [![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)

{essdiffraction-24.6.0 → essdiffraction-24.9.0}/conda/meta.yaml

@@ -9,6 +9,7 @@ source:
 
 {% set pyproject = load_file_data('pyproject.toml') %}
 {% set dependencies = pyproject.get('project', {}).get('dependencies', {}) %}
+{% set test_dependencies = pyproject.get('project', {}).get('optional-dependencies', {}).get('test', {}) %}
 
 
 requirements:
@@ -18,8 +19,9 @@ requirements:
   run:
     - python>=3.10
 
+  {# Conda does not allow spaces between package name and version, so remove them #}
   {% for package in dependencies %}
-    - {% if package == "graphviz" %}python-graphviz{% else %}{{ package }}{% endif %}
+    - {% if package == "graphviz" %}python-graphviz{% else %}{{ package|replace(" ", "") }}{% endif %}
   {% endfor %}
 
 
@@ -27,7 +29,13 @@ test:
   imports:
     - ess.diffraction
   requires:
-    - pytest
+
+  {# Conda does not allow spaces between package name and version, so remove them #}
+  {% for package in test_dependencies %}
+    - {% if package == "graphviz" %}python-graphviz{% else %}{{ package|replace(" ", "") }}{% endif %}
+  {% endfor %}
+
+
   source_files:
     - pyproject.toml
     - tests/

essdiffraction-24.9.0/docs/_templates/doc_version.html

@@ -0,0 +1,2 @@
+<!-- This will display the version of the docs -->
+Current ESSdiffraction version: {{ version }} (<a href="https://github.com/scipp/essdiffraction/releases">older versions</a>).

essdiffraction-24.9.0/docs/about/bibliography.rst

@@ -0,0 +1,4 @@
+Bibliography
+============
+
+.. bibliography::

{essdiffraction-24.6.0 → essdiffraction-24.9.0}/docs/about/index.md

@@ -24,3 +24,11 @@ Simply download the archive, unzip and view locally in a web browser.
 ## Source code and development
 
 ESSdiffraction is hosted and developed [on GitHub](https://github.com/scipp/essdiffraction).
+
+```{toctree}
+---
+hidden:
+---
+
+bibliography
+```

{essdiffraction-24.6.0 → essdiffraction-24.9.0}/docs/api-reference/index.md

@@ -27,9 +27,6 @@
    grouping
    smoothing
    types
-   uncertainty
-
-   external.powgen
 ```
 
 ## ESSdream
@@ -43,6 +40,7 @@
    :toctree: ../generated/functions
 
    instrument_view
+   DreamGeant4Workflow
 ```
 
 ### Submodules
@@ -56,3 +54,16 @@
    data
    io
 ```
+
+## SNS powder
+
+```{eval-rst}
+.. currentmodule:: ess.snspowder
+
+.. autosummary::
+   :toctree: ../generated/modules
+   :template: module-template.rst
+   :recursive:
+
+   powgen
+```

essdiffraction-24.9.0/docs/bibliography.bib

@@ -0,0 +1,8 @@
+@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/}
+}

{essdiffraction-24.6.0 → essdiffraction-24.9.0}/docs/conf.py

@@ -1,12 +1,18 @@
-# -*- coding: utf-8 -*-
+# SPDX-License-Identifier: BSD-3-Clause
+# Copyright (c) 2024 Scipp contributors (https://github.com/scipp)
 
 import doctest
 import os
 import sys
+from importlib.metadata import PackageNotFoundError
 from importlib.metadata import version as get_version
 
+from sphinx.util import logging
+
 sys.path.insert(0, os.path.abspath("."))
 
+logger = logging.getLogger(__name__)
+
 # General information about the project.
 project = "ESSdiffraction"
 copyright = "2024 Scipp contributors"
@@ -26,6 +32,7 @@ extensions = [
     "sphinx_autodoc_typehints",
     "sphinx_copybutton",
     "sphinx_design",
+    "sphinxcontrib.bibtex",
     "nbsphinx",
     "myst_parser",
 ]
@@ -34,6 +41,8 @@ try:
     import sciline.sphinxext.domain_types  # noqa: F401
 
     extensions.append("sciline.sphinxext.domain_types")
+    # See https://github.com/tox-dev/sphinx-autodoc-typehints/issues/457
+    suppress_warnings = ["config.cache"]
 except ModuleNotFoundError:
     pass
 
@@ -110,9 +119,15 @@ master_doc = "index"
 # |version| and |release|, also used in various other places throughout the
 # built documents.
 #
-
-release = get_version("essdiffraction")
-version = ".".join(release.split(".")[:3])  # CalVer
+try:
+    release = get_version("essdiffraction")
+    version = ".".join(release.split('.')[:3])  # CalVer
+except PackageNotFoundError:
+    logger.info(
+        "Warning: determining version from package metadata failed, falling back to "
+        "a dummy version number."
+    )
+    release = version = "0.0.0-dev"
 
 warning_is_error = True
 
@@ -157,6 +172,7 @@ html_theme_options = {
         "image_dark": "_static/logo-dark.svg",
     },
     "external_links": [
+        {"name": "ESSreduce", "url": "https://scipp.github.io/essreduce"},
         {"name": "Plopp", "url": "https://scipp.github.io/plopp"},
         {"name": "Sciline", "url": "https://scipp.github.io/sciline"},
         {"name": "Scipp", "url": "https://scipp.github.io"},
@@ -257,3 +273,7 @@ linkcheck_ignore = [
     # Specific lines in Github blobs cannot be found by linkcheck.
     r"https?://github\.com/.*?/blob/[a-f0-9]+/.+?#",
 ]
+
+# -- Options for bibtex ---------------------------------------------------
+bibtex_bibfiles = ["bibliography.bib"]
+bibtex_reference_style = "label"