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Add optional emle_plus support to OpenFFCreationStrategy - #23

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JMorado merged 1 commit into
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emle-plus-option
Jul 10, 2026
Merged

Add optional emle_plus support to OpenFFCreationStrategy#23
JMorado merged 1 commit into
mainfrom
emle-plus-option

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@JMorado

@JMorado JMorado commented Jul 10, 2026

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This PR adds an emle_plus parameter to the OpenFFCreationStrategy.create() method, enabling users to optionally use experimental versions of emle-engine (viz. EMLE+) instead of the upstream emle-engine code.

@JMorado
JMorado merged commit 3dac678 into main Jul 10, 2026
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JMorado deleted the emle-plus-option branch July 10, 2026 15:13
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Coverage

Coverage Report
FileStmtsMissCoverMissing
/home/runner/micromamba/envs/gha-test-env/lib/python3.12/site-packages/fes_ml
   fes.py16711332%104, 110–111, 115–131, 135–138, 142–146, 198, 233–247, 278–290, 322–331, 359–376, 404–413, 444–497, 517–532
   log.py30293%75–76
   mts.py554518%19–20, 60–84, 109–147
   utils.py321844%40, 56–57, 72–92
/home/runner/micromamba/envs/gha-test-env/lib/python3.12/site-packages/fes_ml/alchemical
   alchemical_factory.py20195%75
   alchemical_state.py19668%51–56
   alchemist.py1393873%44, 49, 62, 66–79, 83, 106, 128, 156, 184, 192–193, 200, 203–222, 229–230, 250–256, 262
/home/runner/micromamba/envs/gha-test-env/lib/python3.12/site-packages/fes_ml/alchemical/modifications
   base_modification.py562162%73, 89, 103–106, 118–121, 135–138, 150–153, 176, 200–203, 217, 243
   charge_scaling.py26388%66, 68–69
   charge_transfer.py574030%26, 60–84, 125–186
   custom_lj.py402440%32, 87–151
   emle_potential.py624724%35, 108–209
   intramolecular.py120992%144–150, 176, 315
   lj_softcore.py56493%96, 121, 152, 160
   ml_correction.py291355%35, 80–97
/home/runner/micromamba/envs/gha-test-env/lib/python3.12/site-packages/fes_ml/alchemical/strategies
   base_strategy.py58886%29, 71, 122, 185–190
   openff_strategy.py27622618%100–103, 129–162, 188–206, 225–234, 253–264, 268, 290–327, 346–356, 381–393, 410–423, 521–778
   sire_strategy.py70987%139–143, 176, 186–187, 204
TOTAL141762756% 

Tests Skipped Failures Errors Time
3 0 💤 3 ❌ 0 🔥 3m 19s ⏱️

@JMorado

JMorado commented Jul 10, 2026

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Related to #18.

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