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@srmnitc srmnitc commented Mar 23, 2025

This pull request includes several updates to the atomrdf project, focusing on version updates, new methods, and bug fixes. The most important changes include version updates, the addition of a new method for adding simulation outputs, and various bug fixes in multiple files.

Version Updates:

  • Updated the version from 0.10.1 to 0.10.2 in .bumpversion.cfg, CITATION.cff, and setup.py files. [1] [2] [3]

New Methods:

  • Added a new method add_output_of_simulation to the atomrdf/graph.py file to create a new output of simulation in the graph.

Bug Fixes:

  • Fixed the base quantity assignment in the add_calculated_quantity method in atomrdf/graph.py.
  • Corrected the ontology terms in the _add_simulation_cell method in atomrdf/structure.py. [1] [2]
  • Fixed the property assignment in the _add_outputs method in atomrdf/workflow/workflow.py.

Enhancements:

  • Added a __getitem__ method to the Property class in atomrdf/sample.py to make the property subscriptable.
  • Added a method update_physical_quantity to update the physical quantity of a node in atomrdf/sample.py.

These changes improve the functionality and maintainability of the atomrdf project.

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codecov bot commented Mar 23, 2025

Codecov Report

Attention: Patch coverage is 21.05263% with 30 lines in your changes missing coverage. Please review.

Project coverage is 65.05%. Comparing base (ac56123) to head (ea6d3c8).

Files with missing lines Patch % Lines
atomrdf/graph.py 25.00% 15 Missing ⚠️
atomrdf/sample.py 14.28% 12 Missing ⚠️
atomrdf/workflow/pyiron/murnaghan.py 0.00% 2 Missing ⚠️
atomrdf/workflow/workflow.py 0.00% 1 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main     #178      +/-   ##
==========================================
- Coverage   65.49%   65.05%   -0.44%     
==========================================
  Files          25       25              
  Lines        3924     3958      +34     
==========================================
+ Hits         2570     2575       +5     
- Misses       1354     1383      +29     

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@srmnitc srmnitc merged commit fcf09f2 into main Mar 27, 2025
2 of 3 checks passed
@srmnitc srmnitc deleted the revise_for_use_cases branch July 9, 2025 07:09
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3 participants