Update documentation for ASE calculator

[awvwgk]

No description provided.

[Copilot]

Pull Request Overview

This PR updates the documentation for the ASE calculator and refactors some of the internal API logic for improved clarity and consistency. Key changes include the addition of detailed usage examples, a unified solvation parameter replacing individual solvation keys, and refactored helper functions for creating the API calculator and retrieving charge/multiplicity.

Files not reviewed (1)

• doc/users/ase.rst: Language not supported

[codecov]

Codecov Report

❌ Patch coverage is 88.33333% with 7 lines in your changes missing coverage. Please review.
✅ Project coverage is 71.22%. Comparing base (171274c) to head (7318bf8).
⚠️ Report is 9 commits behind head on main.

Files with missing lines	Patch %	Lines
python/tblite/ase.py	88.33%	7 Missing ⚠️

Additional details and impacted files

@@            Coverage Diff             @@
##             main     #266      +/-   ##
==========================================
+ Coverage   70.65%   71.22%   +0.56%     
==========================================
  Files         159      165       +6     
  Lines       20058    20653     +595     
  Branches     7133     7133              
==========================================
+ Hits        14172    14710     +538     
- Misses       2267     2324      +57     
  Partials     3619     3619              

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

🚀 New features to boost your workflow:

• ❄️ Test Analytics: Detect flaky tests, report on failures, and find test suite problems.