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docs: update getting started and add option to specify benchmarks#20

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lwalew merged 7 commits intomainfrom
docs/update-general-docs
Aug 11, 2025
Merged

docs: update getting started and add option to specify benchmarks#20
lwalew merged 7 commits intomainfrom
docs/update-general-docs

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@lwalew
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@lwalew lwalew commented Aug 6, 2025

Updates:

  • Added an option to specify which benchmarks to run.
  • Updated getting started page.

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github-actions bot commented Aug 6, 2025

Coverage

Coverage Report
FileStmtsMissCoverMissing
src/mlipaudit
   __init__.py20100% 
   benchmark.py37975%93, 97, 103–105, 111–112, 122, 135
   io.py270100% 
src/mlipaudit/conformer_selection
   __init__.py10100% 
   conformer_selection.py780100% 
src/mlipaudit/dihedral_scan
   __init__.py10100% 
   dihedral_scan.py930100% 
src/mlipaudit/tautomers
   __init__.py10100% 
   tautomers.py710100% 
TOTAL311997% 

Tests Skipped Failures Errors Time
25 0 💤 0 ❌ 0 🔥 2.070s ⏱️

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I don't even know if you're done with this yet, but let me already approve 😄

@lwalew lwalew force-pushed the docs/update-general-docs branch from 71e8668 to 260a61f Compare August 11, 2025 07:20
@lwalew lwalew force-pushed the docs/update-general-docs branch from 7d86d4c to 192defc Compare August 11, 2025 08:21
@lwalew lwalew merged commit 58acf46 into main Aug 11, 2025
3 checks passed
@lwalew lwalew deleted the docs/update-general-docs branch August 11, 2025 08:24
lwalew added a commit that referenced this pull request Sep 4, 2025
* feat: add option to specify benchmarks

* docs: update getting started

* docs: update getting started

* feat: make result filename global variable

* feat: update sphinx config

* docs: explain benchmark outputs

* docs: update class attributes docs
lwalew added a commit that referenced this pull request Sep 4, 2025
* feat: add option to specify benchmarks

* docs: update getting started

* docs: update getting started

* feat: make result filename global variable

* feat: update sphinx config

* docs: explain benchmark outputs

* docs: update class attributes docs
lwalew added a commit that referenced this pull request Sep 17, 2025
* feat: add option to specify benchmarks

* docs: update getting started

* docs: update getting started

* feat: make result filename global variable

* feat: update sphinx config

* docs: explain benchmark outputs

* docs: update class attributes docs
lwalew added a commit that referenced this pull request Sep 17, 2025
* feat: add option to specify benchmarks

* docs: update getting started

* docs: update getting started

* feat: make result filename global variable

* feat: update sphinx config

* docs: explain benchmark outputs

* docs: update class attributes docs
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2 participants