Bugfix builder dialog: error when changing values in table

[adrianusler]

I have actually just restructured the code and I am not sure why this solved the problem, but it seems like it did. Closes #257.

Summary by CodeRabbit

• Refactor
  • Enhanced atom addition process and error handling in the molecule builder.
  • Improved efficiency in updating the z-matrix and calculating positions for new atoms.

[coderabbitai[bot]]

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Walkthrough

The update to the BuilderDialog class introduces significant improvements in the molecule builder's functionality, focusing on the initialisation process, atom addition mechanics, and enhanced error handling. These changes aim to streamline the user experience by ensuring more accurate atom placements and efficient updates to the z-matrix, alongside addressing specific issues related to error messages when altering values in a table.

Changes

File(s)	Summary of Changes
.../Gui/builder.py	Updated BuilderDialog class: new colliding_idx attribute, refined atom addition, and error handling

Assessment against linked issues

Objective	Addressed	Explanation
#257: Error message when changing values in table	❓	It's unclear if the specific error messages were directly addressed without details on table edits.

Poem

In the realm of code, where builders dare,
A rabbit hopped, with much to share.
🐰 "Behold," it said, "the changes vast,
In builder.py, improvements cast.
Atoms align, errors retreat,
With every line, our goals we meet.
Let's celebrate, for we've made it far,
In the world of code, we're a shining star!" 🌟

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[codecov[bot]]

Codecov Report

Attention: Patch coverage is 4.04040% with 95 lines in your changes are missing coverage. Please review.

Project coverage is 79.07%. Comparing base (0aa342f) to head (fc5b7d4).

Files	Patch %	Lines
src/molara/Gui/builder.py	4.04%	95 Missing :warning:

Additional details and impacted files

```diff @@ Coverage Diff @@ ## main #339 +/- ## ========================================== + Coverage 78.69% 79.07% +0.38% ========================================== Files 45 45 Lines 3975 3953 -22 ========================================== - Hits 3128 3126 -2 + Misses 847 827 -20 ```

:umbrella: View full report in Codecov by Sentry.
:loudspeaker: Have feedback on the report? Share it here.

[ab5424]

@adrianusler Will you add some tests for the builder or should we merge it as-is?

[adrianusler]

@ab5424 I'm not sure. Tests would be nice, but it's generally better not to wait to long with the merges...

[Michel-Heinz]

Can you merge the main branch into this?

[Michel-Heinz]

Since @GereonFeldmann is the original author, I think it would be best if he reviews the changes