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1.8.1 - Release - #449

Merged

stewarthe6 merged 40 commits into

masterfrom

1.8.1

Oct 15, 2026

Merged

1.8.1 - Release#449
stewarthe6 merged 40 commits into
masterfrom
1.8.1

Commits on Aug 27, 2026
- New code for setting a dataset key
  stewarthe6
  committed
  7e5a973
- These are the auto fixes for ruff version 0.16 using --fix and --unsafe-fixes
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  committed
  6985115
- Ruff fixes done by Nemotron-3-ultra
  stewarthe6
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  aedf552
- Nemotron-3-ultra fix for target_data_curation. Also ignore N999, which doesn't like camel case module naming.
  stewarthe6
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  d05231a
- Nemotron-3-ultra fixed ruff errors
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  5c79998
- Ignore N999, camel case module names
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  a4da064
- Nemotron-3-ultra fix for ruff errors
  stewarthe6
  committed
  cf67549
- Nemotron-3-ultra fix for ruff errors
  stewarthe6
  committed
  014163b
- Nemotron-3-ultra ruff fixes
  stewarthe6
  committed
  59ea657
- Nemotron-3-ultra ruff fixes
  stewarthe6
  committed
  d335074
- Nemotron-3-ultra ruff fixes
  stewarthe6
  committed
  a9d8518
- Nemotron-3-ultra ruff fixes
  stewarthe6
  committed
  6b6700f
- Nemotron-3-ultra ruff fixes
  stewarthe6
  committed
  b662916
- Nemotron-3-ultra ruff fixes
  stewarthe6
  committed
  b930568
Commits on Aug 31, 2026
- Address EXE001 errors to make sure Shebang was only present in files that are executable
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  963306d
- Merge branch 'ruff_fixes' of github.com:ATOMScience-org/AMPL into ruff_fixes
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  5046e59
- We also encounter TypeErrors when dataset_key is None
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  43bbe2e
- This throws a NotImplementedError
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  cfbb78a
- This is an unused variable
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  a31352f
Commits on Sep 1, 2026
- Merge in ruff_fixes from 1.8.1
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  7a48a02
- Rebase to 1.8.1
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  8bd4417
- Fixed some ruff errors
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  f897d3e
Commits on Oct 6, 2026
- Include better error messages for checking model versions
  stewarthe6
  committed
  bb34804
Commits on Oct 7, 2026
- Cleaned up mix use of tabs and spaces
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  14d8981
- Committing first draft of query by committee code
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  7016440
- Added a test for query_by_committee
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  04d9c67
- Fixed some bugs and sped up the tests
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  0a29b4c
- Only recalculate features if the feature file is not found
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  3d1f15e
- Updated MRP3 datasets to include pIC50 column
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  ac74c42
- Fixed bugs in query by committee tests
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  a10ca78
- Fixed ruff errors in query_by_committee* and thresholded_spearmanr
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  de1741f
- Reverting to the old exception handling. Recalculating features solves lots of problems.
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  7422579
Commits on Oct 8, 2026
Commits on Oct 13, 2026
- Updated version
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  2cc44bc
- Updated version in conf.py
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  ada7ea4
- Updated docs for new query by committee and thresholded_spearmanr
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  committed
  528d502
Commits on Oct 15, 2026
- Updating documentation to include the new modules
  stewarthe6
  committed
  ed0a1c1

Commits

Commits on Aug 27, 2026

Commits on Aug 31, 2026

Commits on Sep 1, 2026

Commits on Oct 6, 2026

Commits on Oct 7, 2026

Commits on Oct 8, 2026

Commits on Oct 13, 2026

Commits on Oct 15, 2026