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Release-0.7.0 - #458

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galjos merged 522 commits into
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release/v0.7.0
Aug 6, 2026
Merged

Release-0.7.0#458
galjos merged 522 commits into
mainfrom
release/v0.7.0

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@galjos

@galjos galjos commented Aug 6, 2026

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Release v0.7.0.

ape33 and others added 30 commits July 29, 2026 18:37
ape33 and others added 16 commits August 4, 2026 21:05
…om:Molarverse/PQ into test/add-virial-molecular-integration-test
Harden reference output and production packaging
…inters

fix: preserve J-coupling molecule references
feat: add step metadata to trajectory files
…egration-test

test: add integration test for molecular virial correction
Install PQ runtime assets relocatably
feat: implement virial type handling and update related methods
@galjos galjos added the release label Aug 6, 2026
@galjos
galjos requested review from 97gamjak and ape33 August 6, 2026 08:22
@pq-perf-bot

pq-perf-bot Bot commented Aug 6, 2026

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⚡ Performance (instruction count) — ✅ no regressions

per-benchmark breakdown
benchmark base Ir PR Ir Δ
bondedForces 41.47M new
boxTransforms 10.67M new
constraints 11.41M new
coulombKernel 5.80M new
forceKernel 15.35M new
integrator 32.19M new
kinetics 9.53M new
linearAlgebra 2.07M new
nonCoulombPairs 5.48M new
shiftVector 5.81M new
virial 11.64M new

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

@codecov

codecov Bot commented Aug 6, 2026

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Codecov Report

❌ Patch coverage is 66.66667% with 5 lines in your changes missing coverage. Please review.
✅ Project coverage is 90.07%. Comparing base (b1f151f) to head (75d0138).

Files with missing lines Patch % Lines
include/input/inputFileParser/parserUtils.tpp 50.00% 0 Missing and 1 partial ⚠️
include/input/parameterFileReader/typesSection.hpp 0.00% 1 Missing ⚠️
include/linearAlgebra/vector3d/vector3dClass.hpp 66.66% 1 Missing ⚠️
include/opt/optimizer/steepestDescent.hpp 50.00% 1 Missing ⚠️
include/virial/virial.hpp 0.00% 1 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main     #458      +/-   ##
==========================================
+ Coverage   89.81%   90.07%   +0.25%     
==========================================
  Files         293      291       -2     
  Lines       11420    11845     +425     
  Branches     3600     3755     +155     
==========================================
+ Hits        10257    10669     +412     
- Misses       1122     1132      +10     
- Partials       41       44       +3     

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@galjos
galjos merged commit 72748ab into main Aug 6, 2026
14 of 15 checks passed
@galjos
galjos deleted the release/v0.7.0 branch August 6, 2026 09:06
@galjos
galjos restored the release/v0.7.0 branch August 7, 2026 06:59
@galjos
galjos deleted the release/v0.7.0 branch August 7, 2026 07:51
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3 participants