easydiffraction 0.5.6__tar.gz → 0.5.7__tar.gz

{easydiffraction-0.5.6 → easydiffraction-0.5.7}/.github/release-drafter.yml

@@ -3,20 +3,25 @@
 
 name-template: 'easydiffraction $RESOLVED_VERSION'
 tag-template: 'v$RESOLVED_VERSION'
+
 categories:
   - title: 'Added'
-    labels: # Labels to use to categorize a pull request as a feature
+    labels:
       - '[scope] significant'
       - '[scope] enhancement'
-      - '[scope] documentation'
   - title: 'Fixed'
-    labels: # Labels to use to categorize a pull request as a bug fix
+    labels:
       - '[scope] bug'
   - title: 'Changed'
-    labels: # Labels to use to categorize a pull request as a maintenance task
+    labels:
       - '[scope] maintenance'
+  - title: 'Documentation'
+    labels:
+      - '[scope] documentation'
+
 change-template: '- $TITLE (#$NUMBER)'
-change-title-escapes: '\<*_&' # You can add # and @ to disable mentions, and add ` to disable code blocks.
+change-title-escapes: '\<*_&'
+
 version-resolver:
   major:
     labels:
@@ -30,5 +35,6 @@ version-resolver:
       - '[scope] maintenance'
       - '[scope] documentation'
   default: patch
+
 template: |
   $CHANGES

{easydiffraction-0.5.6 → easydiffraction-0.5.7}/.github/workflows/build-docs.yml

@@ -202,7 +202,6 @@ jobs:
       # To allow the deployment of the static files to GitHub Pages, no
       # restrictions on the branch name need to be set for desired branches on
       # https://github.com/easyscience/diffraction-lib/settings/environments
-      # Currently, only develop and master branches are allowed to deploy to GitHub Pages
       # Deployed pages are available at https://easyscience.github.io/diffraction-lib
       - name:
           Deploy to easyscience.github.io/${{ github.event.repository.name }}

easydiffraction-0.5.7/.github/workflows/draft-release-notes.yml

@@ -0,0 +1,54 @@
+# Drafts your next Release notes as pull requests are merged into
+# default branch
+
+name: Update release draft
+
+on:
+  # Runs on pushes targeting the default branch (updates the real draft release)
+  push:
+    branches:
+      - main
+      - master
+
+  # Runs on PRs targeting the default branch (dry-run testing; does NOT update the real draft)
+  pull_request:
+    branches:
+      - main
+      - master
+
+jobs:
+  draft-release-notes:
+    if: ${{ github.event_name == 'push' }}
+
+    permissions:
+      # write permission is required to create a github release
+      contents: write
+
+    runs-on: ubuntu-latest
+
+    steps:
+      - name: Drafts the next Release notes
+        uses: release-drafter/release-drafter@v6
+        with:
+          disable-autolabeler: true
+        env:
+          GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
+
+  # Test the Release Drafter config on PRs without modifying the real draft release
+  draft-release-notes-dry-run:
+    if: ${{ github.event_name == 'pull_request' }}
+
+    permissions:
+      contents: read
+      pull-requests: read
+
+    runs-on: ubuntu-latest
+
+    steps:
+      - name: Drafts the next Release notes (dry-run)
+        uses: release-drafter/release-drafter@v6
+        with:
+          disable-autolabeler: true
+          disable-releaser: true # prevents creating/updating the draft
+        env:
+          GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}

{easydiffraction-0.5.6 → easydiffraction-0.5.7}/.github/workflows/test-tutorials.yaml

@@ -69,6 +69,7 @@ jobs:
         run: |
           jupytext ${{ env.NOTEBOOKS_DIR }}/*.py --from py:percent --to ipynb
           nbstripout ${{ env.NOTEBOOKS_DIR }}/*.ipynb
+          python tools/prepare_notebooks.py ${{ env.NOTEBOOKS_DIR }}/
 
       - name: Check Jupyter notebooks formatting
         id: check_notebooks

{easydiffraction-0.5.6 → easydiffraction-0.5.7}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: easydiffraction
-Version: 0.5.6
+Version: 0.5.7
 Summary: Diffraction data analysis
 Project-URL: homepage, https://easydiffraction.org
 Project-URL: documentation, https://docs.easydiffraction.org/lib

easydiffraction-0.5.7/tools/prepare_notebooks.py

@@ -0,0 +1,118 @@
+#!/usr/bin/env python3
+"""
+Add a single bootstrap code cell as the very first cell to every .ipynb file
+found under the given path(s).
+
+Usage:
+    python tools/prepare_notebooks.py tutorials/ [more_paths ...]
+
+What it does:
+- Inserts a new *code* cell at index 0 that checks whether the `easydiffraction`
+  package is available in the current Jupyter environment and installs it with
+  the `visualization` extra if missing.
+- The inserted cell is tagged with "hide-in-docs".
+- If a notebook already has this exact bootstrap cell as its first cell, it will
+  not be inserted again (idempotent).
+"""
+
+from __future__ import annotations
+
+import sys
+from pathlib import Path
+
+import nbformat
+from nbformat.v4 import new_code_cell
+from nbformat.validator import normalize
+
+BOOTSTRAP_SOURCE = (
+    '# Check if the easydiffraction library is installed.\n'
+    "# If not, install it including the 'visualization' extras.\n"
+    '# This is needed, e.g., when running this as a notebook via Google Colab or\n'
+    '# Jupyter Notebook in an environment where the library is not pre-installed.\n'
+    'import builtins\n'
+    'import importlib.util\n'
+    '\n'
+    "if hasattr(builtins, '__IPYTHON__'):\n"
+    "    if importlib.util.find_spec('easydiffraction') is None:\n"
+    "        !pip install 'easydiffraction[visualization]'\n"
+)
+
+BOOTSTRAP_TAG = 'hide-in-docs'
+
+
+def iter_notebooks(paths: list[Path]):
+    for p in paths:
+        if p.is_dir():
+            yield from (q for q in p.rglob('*.ipynb') if q.is_file())
+        elif p.is_file() and p.suffix == '.ipynb':
+            yield p
+
+
+def has_bootstrap_first_cell(nb) -> bool:
+    """Return True if the first cell exactly matches our bootstrap cell."""
+    if not nb.cells:
+        return False
+    first = nb.cells[0]
+    if first.cell_type != 'code':
+        return False
+    if (first.source or '') != BOOTSTRAP_SOURCE:
+        return False
+    tags = (first.metadata or {}).get('tags', [])
+    return BOOTSTRAP_TAG in tags
+
+
+def ensure_bootstrap(nb) -> bool:
+    """
+    Ensure the bootstrap cell exists as the very first cell.
+    Returns True if a modification was made.
+    """
+    if has_bootstrap_first_cell(nb):
+        return False
+
+    cell = new_code_cell(
+        source=BOOTSTRAP_SOURCE,
+        metadata={'tags': [BOOTSTRAP_TAG]},
+    )
+    nb.cells.insert(0, cell)
+    return True
+
+
+def process_notebook(path: Path) -> int:
+    nb = nbformat.read(path, as_version=4)
+    changed = 0
+    if ensure_bootstrap(nb):
+        changed += 1
+
+    # Normalize to ensure cell ids exist and structure is valid
+    if changed or any('id' not in c for c in nb.cells):
+        normalize(nb)
+        nbformat.write(nb, path)
+    return changed
+
+
+def main(argv: list[str]) -> int:
+    if not argv:
+        print('Usage: python tools/prepare_notebooks.py <paths...>', file=sys.stderr)
+        return 2
+
+    targets = list(iter_notebooks([Path(p) for p in argv]))
+    if not targets:
+        print('No .ipynb files found.', file=sys.stderr)
+        return 1
+
+    updated = 0
+    for nb_path in targets:
+        changes = process_notebook(nb_path)
+        if changes:
+            print(f'UPDATED: {nb_path} (inserted bootstrap cell)')
+            updated += 1
+
+    if updated == 0:
+        print('No changes needed.')
+    else:
+        print(f'Done. Files changed: {updated}')
+    return 0
+
+
+if __name__ == '__main__':
+    raise SystemExit(main(sys.argv[1:]))

{easydiffraction-0.5.6 → easydiffraction-0.5.7}/tutorials/advanced_joint-fit_pd-neut-xray-cwl_PbSO4.py

@@ -13,18 +13,6 @@
 # %% [markdown]
 # ## Import Library
 
-# %% tags=["hide_in_docs"]
-# Check if the easydiffraction library is installed.
-# If not, install it including the 'visualization' extras.
-# This is needed, e.g., when running this as a notebook via Google Colab.
-import builtins
-import importlib.util
-
-if hasattr(builtins, '__IPYTHON__'):
-    if importlib.util.find_spec('easydiffraction') is None:
-        print('Installing the easydiffraction library...')
-        # !pip install 'easydiffraction[visualization]'
-
 # %%
 from easydiffraction import Experiment
 from easydiffraction import Project

{easydiffraction-0.5.6 → easydiffraction-0.5.7}/tutorials/basic_single-fit_pd-neut-cwl_LBCO-HRPT.py

@@ -19,18 +19,6 @@
 # %% [markdown]
 # ## Import Library
 
-# %% tags=["hide_in_docs"]
-# Check if the easydiffraction library is installed.
-# If not, install it including the 'visualization' extras.
-# This is needed, e.g., when running this as a notebook via Google Colab.
-import builtins
-import importlib.util
-
-if hasattr(builtins, '__IPYTHON__'):
-    if importlib.util.find_spec('easydiffraction') is None:
-        print('Installing the easydiffraction library...')
-        # !pip install 'easydiffraction[visualization]'
-
 # %%
 import easydiffraction as ed
 

{easydiffraction-0.5.6 → easydiffraction-0.5.7}/tutorials/cryst-struct_pd-neut-cwl_CoSiO4-D20.py

@@ -7,18 +7,6 @@
 # %% [markdown]
 # ## Import Library
 
-# %% tags=["hide_in_docs"]
-# Check if the easydiffraction library is installed.
-# If not, install it including the 'visualization' extras.
-# This is needed, e.g., when running this as a notebook via Google Colab.
-import builtins
-import importlib.util
-
-if hasattr(builtins, '__IPYTHON__'):
-    if importlib.util.find_spec('easydiffraction') is None:
-        print('Installing the easydiffraction library...')
-        # !pip install 'easydiffraction[visualization]'
-
 # %%
 from easydiffraction import Experiment
 from easydiffraction import Project

{easydiffraction-0.5.6 → easydiffraction-0.5.7}/tutorials/cryst-struct_pd-neut-cwl_HS-HRPT.py

@@ -7,18 +7,6 @@
 # %% [markdown]
 # ## Import Library
 
-# %% tags=["hide_in_docs"]
-# Check if the easydiffraction library is installed.
-# If not, install it including the 'visualization' extras.
-# This is needed, e.g., when running this as a notebook via Google Colab.
-import builtins
-import importlib.util
-
-if hasattr(builtins, '__IPYTHON__'):
-    if importlib.util.find_spec('easydiffraction') is None:
-        print('Installing the easydiffraction library...')
-        # !pip install 'easydiffraction[visualization]'
-
 # %%
 from easydiffraction import Experiment
 from easydiffraction import Project

{easydiffraction-0.5.6 → easydiffraction-0.5.7}/tutorials/cryst-struct_pd-neut-tof_Si-SEPD.py

@@ -7,18 +7,6 @@
 # %% [markdown]
 # ## Import Library
 
-# %% tags=["hide_in_docs"]
-# Check if the easydiffraction library is installed.
-# If not, install it including the 'visualization' extras.
-# This is needed, e.g., when running this as a notebook via Google Colab.
-import builtins
-import importlib.util
-
-if hasattr(builtins, '__IPYTHON__'):
-    if importlib.util.find_spec('easydiffraction') is None:
-        print('Installing the easydiffraction library...')
-        # !pip install 'easydiffraction[visualization]'
-
 # %%
 from easydiffraction import Experiment
 from easydiffraction import Project

{easydiffraction-0.5.6 → easydiffraction-0.5.7}/tutorials/cryst-struct_pd-neut-tof_multidata_NCAF-WISH.py

@@ -10,18 +10,6 @@
 # %% [markdown]
 # ## Import Library
 
-# %% tags=["hide_in_docs"]
-# Check if the easydiffraction library is installed.
-# If not, install it including the 'visualization' extras.
-# This is needed, e.g., when running this as a notebook via Google Colab.
-import builtins
-import importlib.util
-
-if hasattr(builtins, '__IPYTHON__'):
-    if importlib.util.find_spec('easydiffraction') is None:
-        print('Installing the easydiffraction library...')
-        # !pip install 'easydiffraction[visualization]'
-
 # %%
 from easydiffraction import Experiment
 from easydiffraction import Project

{easydiffraction-0.5.6 → easydiffraction-0.5.7}/tutorials/cryst-struct_pd-neut-tof_multiphase-LBCO-Si_McStas.py

@@ -8,18 +8,6 @@
 # %% [markdown]
 # ## Import Library
 
-# %% tags=["hide_in_docs"]
-# Check if the easydiffraction library is installed.
-# If not, install it including the 'visualization' extras.
-# This is needed, e.g., when running this as a notebook via Google Colab.
-import builtins
-import importlib.util
-
-if hasattr(builtins, '__IPYTHON__'):
-    if importlib.util.find_spec('easydiffraction') is None:
-        print('Installing the easydiffraction library...')
-        # !pip install 'easydiffraction[visualization]'
-
 # %%
 from easydiffraction import Experiment
 from easydiffraction import Project

{easydiffraction-0.5.6 → easydiffraction-0.5.7}/tutorials/dmsc-summer-school-2025_analysis-powder-diffraction.py

@@ -1,15 +1,3 @@
-# %% tags=["remove-cell"]
-# Check if the easydiffraction library is installed.
-# If not, install it including the 'visualization' extras.
-# This is needed, e.g., when running this as a notebook via Google Colab.
-import builtins
-import importlib.util
-
-if hasattr(builtins, '__IPYTHON__'):
-    if importlib.util.find_spec('easydiffraction') is None:
-        print('Installing the easydiffraction library...')
-        # !pip install 'easydiffraction[visualization]'
-
 # %% [markdown]
 # # Fitting Powder Diffraction data
 #

{easydiffraction-0.5.6 → easydiffraction-0.5.7}/tutorials/pdf_pd-neut-cwl_Ni.py

@@ -6,23 +6,11 @@
 # experiment.
 #
 # The dataset is taken from:
-# https://github.com/diffpy/cmi_exchange/blob/main/cmi_scripts/fitNiPDF
+# https://github.com/diffpy/cmi_exchange/tree/main/cmi_scripts/fitNiPDF
 
 # %% [markdown]
 # ## Import Library
 
-# %% tags=["hide_in_docs"]
-# Check if the easydiffraction library is installed.
-# If not, install it including the 'visualization' extras.
-# This is needed, e.g., when running this as a notebook via Google Colab.
-import builtins
-import importlib.util
-
-if hasattr(builtins, '__IPYTHON__'):
-    if importlib.util.find_spec('easydiffraction') is None:
-        print('Installing the easydiffraction library...')
-        # !pip install 'easydiffraction[visualization]'
-
 # %%
 import easydiffraction as ed
 

{easydiffraction-0.5.6 → easydiffraction-0.5.7}/tutorials/pdf_pd-neut-tof_Si-NOMAD.py

@@ -8,18 +8,6 @@
 # %% [markdown]
 # ## Import Library
 
-# %% tags=["hide_in_docs"]
-# Check if the easydiffraction library is installed.
-# If not, install it including the 'visualization' extras.
-# This is needed, e.g., when running this as a notebook via Google Colab.
-import builtins
-import importlib.util
-
-if hasattr(builtins, '__IPYTHON__'):
-    if importlib.util.find_spec('easydiffraction') is None:
-        print('Installing the easydiffraction library...')
-        # !pip install 'easydiffraction[visualization]'
-
 # %%
 import easydiffraction as ed
 

{easydiffraction-0.5.6 → easydiffraction-0.5.7}/tutorials/pdf_pd-xray_NaCl.py

@@ -10,18 +10,6 @@
 # %% [markdown]
 # ## Import Library
 
-# %% tags=["hide_in_docs"]
-# Check if the easydiffraction library is installed.
-# If not, install it including the 'visualization' extras.
-# This is needed, e.g., when running this as a notebook via Google Colab.
-import builtins
-import importlib.util
-
-if hasattr(builtins, '__IPYTHON__'):
-    if importlib.util.find_spec('easydiffraction') is None:
-        print('Installing the easydiffraction library...')
-        # !pip install 'easydiffraction[visualization]'
-
 # %%
 import easydiffraction as ed
 

{easydiffraction-0.5.6 → easydiffraction-0.5.7}/tutorials/quick_single-fit_pd-neut-cwl_LBCO-HRPT.py

@@ -19,18 +19,6 @@
 # %% [markdown]
 # ## Import Library
 
-# %% tags=["hide_in_docs"]
-# Check if the easydiffraction library is installed.
-# If not, install it including the 'visualization' extras.
-# This is needed, e.g., when running this as a notebook via Google Colab.
-import builtins
-import importlib.util
-
-if hasattr(builtins, '__IPYTHON__'):
-    if importlib.util.find_spec('easydiffraction') is None:
-        print('Installing the easydiffraction library...')
-        # !pip install 'easydiffraction[visualization]'
-
 # %%
 import easydiffraction as ed
 

easydiffraction-0.5.6/.github/workflows/draft-release-notes.yml

@@ -1,27 +0,0 @@
-# Drafts your next Release notes as pull requests are merged into
-# default branch
-
-name: Update release draft
-
-on:
-  # Runs on pushes targeting the default branch
-  push:
-    branches:
-      - main
-      - master
-
-jobs:
-  draft-release-notes:
-    permissions:
-      # write permission is required to create a github release
-      contents: write
-
-    runs-on: ubuntu-latest
-
-    steps:
-      - name: Drafts the next Release notes
-        uses: release-drafter/release-drafter@v6
-        with:
-          disable-autolabeler: true
-        env:
-          GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}