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fix: complete partial temperature ramps - #351

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galjos wants to merge 7 commits into
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fix/temperature-ramp-updates
Open

fix: complete partial temperature ramps#351
galjos wants to merge 7 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 89.83%. Comparing base (109a355) to head (bac53cc).

Additional details and impacted files
@@           Coverage Diff           @@
##              dev     #351   +/-   ##
=======================================
  Coverage   89.83%   89.83%           
=======================================
  Files         291      291           
  Lines       11535    11543    +8     
  Branches     3601     3606    +5     
=======================================
+ Hits        10362    10370    +8     
  Misses       1131     1131           
  Partials       42       42           

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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 41.47M 41.47M -0.00%
boxTransforms 10.67M 10.67M +0.00%
constraints 11.41M 11.41M +0.00%
coulombKernel 5.80M 5.80M +0.00%
forceKernel 15.35M 15.35M +0.00%
integrator 32.19M 32.19M +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 11.64M -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Comment thread src/setup/thermostatSetup.cpp Outdated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 reopened this Jul 30, 2026
@galjos
galjos requested a review from 97gamjak July 30, 2026 11:03

@ape33 ape33 left a comment

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see comment, otherwise approved

Comment on lines 222 to 223
* If the start temperature is defined, the temperature ramp is enabled.
**

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please also update the formatting of this comment

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3 participants