Remove nbstripout from pre-commit config

Remove codespell check for ipynb, use nbqa
    supported codespell instead.

Generate examples outputs
Add examples data files

Add attributes to iucr files in README.rst
Modify powderpattern plot functions, now back to
    original behavior

Author: Tieqiong

.pre-commit-config.yaml

@@ -33,10 +33,11 @@ repos:
     hooks:
       - id: isort
         args: ["--profile", "black"]
-  - repo: https://github.com/kynan/nbstripout
-    rev: 0.7.1
-    hooks:
-      - id: nbstripout
+  # disable nbstripout to preserve examples ipynb outputs
+  # - repo: https://github.com/kynan/nbstripout
+  #   rev: 0.7.1
+  #   hooks:
+  #     - id: nbstripout
   - repo: https://github.com/pre-commit/pre-commit-hooks
     rev: v4.4.0
     hooks:
@@ -48,8 +49,32 @@ repos:
     rev: v2.3.0
     hooks:
       - id: codespell
+        exclude: '.*\.ipynb$'
         additional_dependencies:
           - tomli
+  # nbQA for ipynb dedicated codespell
+  - repo: https://github.com/nbQA-dev/nbQA
+    rev: 1.9.1
+    hooks:
+      - id: nbqa
+        entry: nbqa codespell
+        name: nbqa-codespell-code
+        alias: nbqa-codespell-code
+        types: [jupyter]
+        additional_dependencies:
+          - codespell==2.3.0
+        args:
+          - "--nbqa-shell"
+      - id: nbqa
+        entry: nbqa codespell
+        name: nbqa-codespell-md
+        alias: nbqa-codespell-md
+        types: [jupyter]
+        additional_dependencies:
+          - codespell==2.3.0
+        args:
+          - "--nbqa-shell"
+          - "--nbqa-md"
   # prettier - multi formatter for .json, .yml, and .md files
   - repo: https://github.com/pre-commit/mirrors-prettier
     rev: f12edd9c7be1c20cfa42420fd0e6df71e42b51ea # frozen: v4.0.0-alpha.8

README.rst

@@ -153,4 +153,13 @@ For more information on pyobjcryst please visit the project `web-page <https://d
 Acknowledgements
 ----------------
 
+This package bundles the following IUCr data files for bona fide research use:
+
+- **cpd-1a.prn:** Powder diffraction dataset from the `IUCr CPD Round Robin on Quantitative Phase Analysis <https://www.iucr.org/__data/iucr/powder/QARR/index.html>`_.
+
+  Source: https://www.iucr.org/__data/iucr/powder/QARR/col/cpd-1a.prn
+
+  Round Robin on Quantitative Phase Analysis: Madsen, I. (1997) ‘Round Robin on Quantitative Phase Analysis’, Powder Diffraction, 12(1), pp. 1–2. Available at: https://doi.org/10.1017/S0885715600020212.
+
+
 ``pyobjcryst`` is built and maintained with `scikit-package <https://scikit-package.github.io/scikit-package/>`_.

examples/QPA-Quantitative phase analysis.ipynb

@@ -0,0 +1,19 @@
+KEYWORDS GO HERE
+17
+C  1
+N   1 1.465
+C   2 1.366  1 119.987
+N   3 1.321  2 120.030  1   6.0
+C   4 1.355  3 119.982  2   6.8
+N   5 1.136  4 180.000  3  46.3
+N   3 1.366  2 120.022  1 186.0
+C   7 1.466  3 119.988  2 354.9
+C   8 1.529  7 109.482  3 185.0
+S   9 1.814  8 109.456  7 180.0
+C  10 1.815  9  99.984  8 180.0
+C  11 1.507 10 109.466  9 180.0
+N  12 1.341 11 126.014 10  90.0
+C  13 1.305 12 109.239 11 180.0
+N  14 1.349 13 108.723 12 360.0
+C  15 1.344 14 107.593 13 359.1
+C  16 1.515 15 127.952 14 179.1