Update documentation for ASE calculator #266
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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 ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #266 +/- ##
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+ Coverage 70.65% 71.22% +0.56%
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Files 159 165 +6
Lines 20058 20653 +595
Branches 7133 7133
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+ Hits 14172 14710 +538
- Misses 2267 2324 +57
Partials 3619 3619 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
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