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refactor: rename keyword mace_model_size to mace_model#284

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cleanup/mace_model_size_keyword
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refactor: rename keyword mace_model_size to mace_model#284
ape33 wants to merge 1 commit into
devfrom
cleanup/mace_model_size_keyword

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@ape33

@ape33 ape33 commented Jun 23, 2026

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This PR solves issue #278
Additionally, the functionality has been added to queue warnings for the .log output file before its creation. The queued warnings are then flushed to the file at the end of the setup.

@ape33 ape33 added the cleanup label Jun 23, 2026
@ape33 ape33 linked an issue Jun 23, 2026 that may be closed by this pull request
@ape33 ape33 requested a review from galjos June 23, 2026 13:25
@pq-perf-bot

pq-perf-bot Bot commented Jun 23, 2026

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⚡ Performance (instruction count) — ✅ no regressions

per-benchmark breakdown
benchmark base Ir PR Ir Δ
bondedForces 41.46M 41.46M -0.00%
boxTransforms 10.67M 10.67M +0.00%
constraints 11.38M 11.38M -0.00%
coulombKernel 5.80M 5.80M +0.00%
forceKernel 15.33M 15.33M -0.00%
integrator 32.17M 32.17M +0.00%
kinetics 9.53M 9.53M +0.00%
linearAlgebra 2.08M 2.08M +0.00%
nonCoulombPairs 5.48M 5.48M -0.00%
shiftVector 5.81M 5.81M +0.00%
virial 11.63M 11.63M +0.00%

Deterministic callgrind instruction counts vs the base branch; gated at ±2%. Not wall-clock.

@codecov

codecov Bot commented Jun 23, 2026

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Codecov Report

❌ Patch coverage is 94.11765% with 4 lines in your changes missing coverage. Please review.
✅ Project coverage is 88.26%. Comparing base (56d4cb3) to head (e23af79).

Files with missing lines Patch % Lines
src/input/inputFileParser/QMInputParser.cpp 91.66% 2 Missing ⚠️
src/setup/qmSetup.cpp 81.81% 2 Missing ⚠️
Additional details and impacted files
@@           Coverage Diff           @@
##              dev     #284   +/-   ##
=======================================
  Coverage   88.26%   88.26%           
=======================================
  Files         284      284           
  Lines       10964    10983   +19     
  Branches     3416     3421    +5     
=======================================
+ Hits         9677     9694   +17     
- Misses       1247     1249    +2     
  Partials       40       40           

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Rename "mace_model_size" keyword to "mace_model"

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