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Strategist service initial implementation, with help from Claude Code. - #421

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dotsdl merged 37 commits into
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strategist-service
Sep 19, 2025
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Strategist service initial implementation, with help from Claude Code.#421
dotsdl merged 37 commits into
mainfrom
strategist-service

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@dotsdl

@dotsdl dotsdl commented Jul 7, 2025

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Closes #374.

Implements the design described here: https://broaderthings.org/posts/design-docs/alchemiscale-strategist

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dotsdl requested a review from ianmkenney August 9, 2025 01:42
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dotsdl commented Aug 9, 2025

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This is ready for review @ianmkenney! I'm still working on the user guide, but please review the implementation and test suite when you get the chance since there's quite a lot here!

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codecov Bot commented Aug 9, 2025

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Codecov Report

❌ Patch coverage is 66.17100% with 182 lines in your changes missing coverage. Please review.
✅ Project coverage is 78.47%. Comparing base (b769b3f) to head (59f7c73).
⚠️ Report is 19 commits behind head on main.

Files with missing lines Patch % Lines
alchemiscale/strategist/service.py 46.02% 156 Missing ⚠️
alchemiscale/cli.py 16.66% 15 Missing ⚠️
alchemiscale/storage/statestore.py 92.94% 6 Missing ⚠️
alchemiscale/interface/api.py 91.37% 5 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main     #421      +/-   ##
==========================================
- Coverage   80.14%   78.47%   -1.68%     
==========================================
  Files          28       29       +1     
  Lines        4226     4733     +507     
==========================================
+ Hits         3387     3714     +327     
- Misses        839     1019     +180     

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Comment thread alchemiscale/interface/client.py
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Comment thread alchemiscale/tests/integration/conftest.py
Comment thread docs/strategy_guide.rst Outdated
Comment thread docs/strategy_guide.rst Outdated
@dotsdl

dotsdl commented Sep 19, 2025

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Ready for another review @ianmkenney! I am still working on the user guide to make it more terse and understandable, but please review the rest!

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Thanks for addressing those comments. Functionally, this looks promising!

Comment thread docs/strategy_guide.rst Outdated
@dotsdl
dotsdl merged commit 47eac75 into main Sep 19, 2025
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Implement unoptimized MVP that performs a Strategy given AlchemicalNetwork data and yields counts of Tasks to action for the network's Transformations

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