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Merged
merged 41 commits into from
Aug 8, 2025
Merged

Enhance Plotting and Display Features, Improve Calibration Handling and Consistency #59

merged 41 commits into from
Aug 8, 2025

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AndrewSazonov
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This PR introduces several enhancements and fixes to improve usability, consistency, and plotting capabilities:

  1. d-Spacing Support: Enables plotting with d-spacing on the x-axis for both time-of-flight (TOF) and constant-wavelength (CWL) experiments.
  2. Improved Calibration Handling: Allows zero as a valid value for the quadratic calibration parameter in TOF experiments.
  3. Refined Plotly Configuration: Hides unnecessary mode bar buttons in Plotly plots to streamline the UI.
  4. Context-Aware Output Formatting: Uses a pandas DataFrame for tabular output in Jupyter Notebooks, while falling back to print() in terminal environments.
  5. Unit Annotation: Adds explicit units (Ų) to the b_iso parameter in the AtomSite class for clarity and standardization.
  6. Category Key Consistency: Fixes several inconsistencies in internal category key naming to ensure uniform access and behavior.

AndrewSazonov and others added 30 commits July 10, 2025 17:12
@AndrewSazonov
Adds d-spacing parameter to project.py
d6f6b04
@AndrewSazonov
Adds d parameter to plotting.py
e678656
@AndrewSazonov
Enhances notebook conversion with Jupytext
5bd67a2
@AndrewSazonov
Adds 2025 DMSC workshop tutorial to documentation
0480940
@AndrewSazonov
Adds quick and dirty d-spacing plotting functionality
e7478d7
@AndrewSazonov
Adds 1st draft of the dmsc summer school 2025 tutorial
d28a413
@AndrewSazonov
Updates Summer School tutorial
f3b1549
@AndrewSazonov
Includes d-spacing branch in documentation build
5703108
@AndrewSazonov
Relocates easydiffraction installation cell
dffa1bc
@AndrewSazonov
Refines powder diffraction tutorial
b73cefe
@AndrewSazonov
Enhances Plotly figure display in Jupyter
e608447 
Improves the display of Plotly figures in Jupyter notebooks by checking for IPython availability. Converts figures to HTML for better compatibility, avoiding warnings related to unknown MIME types.
@AndrewSazonov
Suppresses Cryspy warnings by redirecting stderr
43265d2 
Wraps Cryspy calculation in stderr redirection to prevent
warning messages from cluttering the output. This is a
temporary measure until Cryspy handles warnings more
efficiently.
@AndrewSazonov
Adjusts default quadratic calibration parameter
92139eb
@AndrewSazonov
Adds function to extract value from XYE file header
02daac3
@AndrewSazonov
Updates the summer school tutorial
4e22adb
@AndrewSazonov
Configures Plotly to hide certain mode bar buttons
74f6ce3
@AndrewSazonov
Refactors CIF display functionality
9a509cc
@AndrewSazonov
Enhances progress tracking with notebook support
413bb6b
@AndrewSazonov
Improves phase handling in experiments
146c6ff
@AndrewSazonov
Removes CIF display call
03df207
@AndrewSazonov
Converts error logging to printed messages
070795b
@AndrewSazonov
Adds d-spacing conversion for constant wavelength
21c05b4
@AndrewSazonov
Adjusts default plotting engine based on environment
ab1626f
@AndrewSazonov
Simplifies LBCO quick tutorial
05b7561
@AndrewSazonov
Standardizes variable naming for 2-theta calculations
1705188
@AndrewSazonov
Add units to b_iso parameter in AtomSite class
06ec9d8
@AndrewSazonov
Formats fitter method arguments for readability
8387fff
@AndrewSazonov
Enhances fitting progress tracker with updated display
2ec5473
@AndrewSazonov
Refactors header defaults for table rendering
9df8519
@AndrewSazonov
Update category key naming for consistency
c562baf
@AndrewSazonov AndrewSazonov added this to the New API Stabilization milestone Aug 6, 2025
@AndrewSazonov AndrewSazonov added [scope] enhancement Adds/improves features (major.MINOR.patch) [priority] highest Urgent. Needs attention ASAP labels Aug 6, 2025
rozyczko
rozyczko approved these changes Aug 7, 2025
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looks good.
I have not yet checked if the tables look OK on windows, once the docs are generated I'll revisit this issue.

@AndrewSazonov
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The docs at https://easyscience.github.io/diffraction-lib/tutorials have been regenerated and are ready for testing on Windows to verify correct display.

@AndrewSazonov AndrewSazonov merged commit 80c1d50 into develop Aug 8, 2025
@AndrewSazonov AndrewSazonov deleted the d-spacing branch August 14, 2025 10:53
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@rozyczko rozyczko rozyczko approved these changes

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[priority] highest Urgent. Needs attention ASAP [scope] enhancement Adds/improves features (major.MINOR.patch)
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New EasyDiffractionLib
Status: Done
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New API Stabilization
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@AndrewSazonov @rozyczko