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misc updates ahead of 0.87.0 rc#1445

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esoteric-ephemera merged 40 commits into
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87-misc
May 11, 2026
Merged

misc updates ahead of 0.87.0 rc#1445
esoteric-ephemera merged 40 commits into
developfrom
87-misc

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@tsmathis tsmathis commented May 4, 2026

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@tsmathis tsmathis changed the title xas query operator update misc updates ahead of 0.87.0 rc May 4, 2026
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codecov-commenter commented May 4, 2026

Codecov Report

❌ Patch coverage is 94.30380% with 18 lines in your changes missing coverage. Please review.
✅ Project coverage is 85.52%. Comparing base (72c5a2e) to head (3af0d23).

Files with missing lines Patch % Lines
emmet-core/emmet/core/thermo.py 63.63% 4 Missing ⚠️
...met/api/routes/materials/thermo/query_operators.py 85.00% 3 Missing ⚠️
emmet-api/emmet/api/query_operator/identifier.py 90.00% 2 Missing ⚠️
emmet-core/emmet/core/eos.py 60.00% 2 Missing ⚠️
emmet-core/emmet/core/mpid.py 75.00% 2 Missing ⚠️
emmet-core/emmet/core/xas.py 85.71% 2 Missing ⚠️
emmet-core/emmet/core/electrode.py 93.75% 1 Missing ⚠️
...e/types/pymatgen_types/computed_entries_adapter.py 95.83% 1 Missing ⚠️
emmet-core/emmet/core/types/typing.py 94.73% 1 Missing ⚠️
Additional details and impacted files
@@             Coverage Diff             @@
##           develop    #1445      +/-   ##
===========================================
- Coverage    85.56%   85.52%   -0.05%     
===========================================
  Files          239      229      -10     
  Lines        19183    18784     -399     
===========================================
- Hits         16414    16065     -349     
+ Misses        2769     2719      -50     

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Comment thread emmet-api/emmet/api/routes/materials/xas/query_operators.py Outdated
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Notes for us later:

  • Conversion electrodes will need a legacy str match search on their battery_id field. There's no material_ids field to use in searching right now, unlike for insertion electrodes. Will wait on a solution for the task_id-like query to proceed on this

tsmathis added 4 commits May 5, 2026 15:25
- drop leftover maggma artifacts

- dropped unused routes and corresponding models from emmet-core

Searchable Terms:
    SummaryStats
    DeprecationDoc
    BSObjectDoc
    DOSObjectDoc
    ObjectQuery
    TrajectoryQuery
    DeprecationQuery
    BSObjectQuery
    DOSObjectQuery
BREAKING CHANGE: Deletes molecules subpackage from emmet.api.routes

Removed route modules:
  - association, bonds, electric, metal_binding, orbitals,
    partial_charges, partial_spins, redox, tasks, thermo
  - molecules/{hint_scheme,resources}

Searchable terms:
  molecules-api-removal
BREAKING CHANGE: removes defects subpackage from emmet.api.routes

also removes defect resources

Searchable terms:
    defects-api-removal
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tsmathis commented May 5, 2026

Conversion electrodes will need a legacy str match search on their battery_id field. There's no material_ids ...

Okay, will definitely need to update the data for this one then

@esoteric-ephemera
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@tsmathis refactored the compound ID (formerly SuffixedID) stuff heavily per our chats:

  • emmet.core.types.typing.validate_compound_identifier takes over the role of validating compound IDs
    • In emmet.core.thermo, electrodes, and xas, there are specific wrapped versions of this function with the suffixes pre-defined. These take over the role of subclasses of SuffixedID
  • emmet-api reuses those specific validators to parse a list of compound IDs. The API only does an $in on each set of unique ID components, so users will get more results than anticipated
    • No post-processing on these

Format changes, think I got these right but lmk and I'll modify accordingly:

  • thermo_id: "mp-abcdefgh-ThermoType"
  • battery_id: "mp-abcdefgh_Element"
  • spectrum_id: "abcdefgh-XasType-Element-XasEdge" (since these are task IDs)

@esoteric-ephemera esoteric-ephemera merged commit 398deab into develop May 11, 2026
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@esoteric-ephemera esoteric-ephemera deleted the 87-misc branch May 11, 2026 23:33
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3 participants