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fix: complete partial temperature ramps - #351

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galjos wants to merge 4 commits into
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fix/temperature-ramp-updates
Open

fix: complete partial temperature ramps#351
galjos wants to merge 4 commits into
devfrom
fix/temperature-ramp-updates

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@galjos

@galjos galjos commented Jul 28, 2026

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Closes #341.

  • compute ramp increments from the actual scheduled updates
  • validate empty ramps and zero update frequencies before thermostat state changes
  • exercise the behavior through input parsing

Tests:

  • testThermostatSetup

@galjos
galjos requested review from 97gamjak and ape33 July 28, 2026 15:47
@codecov

codecov Bot commented Jul 28, 2026

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Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 89.84%. Comparing base (bd813b4) to head (533e454).

Additional details and impacted files
@@           Coverage Diff           @@
##              dev     #351   +/-   ##
=======================================
  Coverage   89.83%   89.84%           
=======================================
  Files         293      293           
  Lines       11446    11455    +9     
  Branches     3604     3609    +5     
=======================================
+ Hits        10283    10292    +9     
  Misses       1122     1122           
  Partials       41       41           

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@pq-perf-bot

pq-perf-bot Bot commented Jul 28, 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 2.07M 2.07M +0.00%
nonCoulombPairs 5.48M 5.48M -0.00%
shiftVector 5.81M 5.81M +0.00%
virial 11.64M 11.63M -0.07%

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

Comment thread src/setup/thermostatSetup.cpp Outdated
@galjos

galjos commented Jul 28, 2026

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Superseded by #385, which combines the simulation edge-case fixes. The requested ramp-schedule validation is included.

@galjos galjos closed this Jul 28, 2026
@galjos galjos reopened this Jul 30, 2026
@galjos
galjos requested a review from 97gamjak July 30, 2026 11:03
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2 participants