Cleanup/includes by ape33 · Pull Request #289 · MolarVerse/PQ

ape33 · 2026-06-30T12:03:15Z

This PR solves issue #285

pq-perf-bot · 2026-06-30T12:06:30Z

⚡ 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	+0.01%	✅
`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	2.07M	-0.40%	✅
`nonCoulombPairs`	5.48M	5.48M	-0.00%	✅
`shiftVector`	5.81M	5.81M	+0.02%	✅
`virial`	11.63M	11.63M	+0.00%	✅

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

codecov · 2026-06-30T12:11:56Z

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 88.44%. Comparing base (bafd47e) to head (e151a8b).
⚠️ Report is 4 commits behind head on dev.

Additional details and impacted files

@@            Coverage Diff             @@
##              dev     #289      +/-   ##
==========================================
+ Coverage   88.26%   88.44%   +0.17%     
==========================================
  Files         284      284              
  Lines       10983    11013      +30     
  Branches     3421     3435      +14     
==========================================
+ Hits         9694     9740      +46     
+ Misses       1249     1233      -16     
  Partials       40       40

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galjos

@ape33 added some tests so this PR gets more coverage. Otherwise, I approve...

ape33 · 2026-07-02T07:10:00Z

@ape33 added some tests so this PR gets more coverage. Otherwise, I approve...

@galjos
your last two commits cancel each other out perfectly, so no changes??

galjos · 2026-07-02T07:25:33Z

@ape33 added some tests so this PR gets more coverage. Otherwise, I approve...

@galjos your last two commits cancel each other out perfectly, so no changes??

Yes sorry, they don't fit.

ape33 · 2026-07-04T21:10:14Z

make a decl of the destructor in this file and its impl in the .cpp file to get rid of the pragma: keep

Only of interest for molecularVirial.hpp and potentialBruteForce.hpp, because all other includes are participating in return types. Furthermore, the two mentioned includes need to be seen due to the conversion to their base class...

I dont get this comment? the pragma keep definitely indocates somewhere a bug.

Why exactly do we need this here?

okay, lets consider PotentialBruteForce as example: when I remove the line
#include "potentialBruteForce.hpp" // IWYU pragma: keep
The following error is flagged on line 71:
No viable conversion from 'shared_ptr<_NonArray<potential::PotentialBruteForce>>' to 'shared_ptr<potential::Potential>'clang(typecheck_nonviable_condition)
so the include is needed. However, also the // IWYU pragma: keep is needed, otherwise clangd complains. Why? Because the alias pq::BruteForcePot defined in typeAliases.hpp is used and not potential::PotentialBruteForce, which would be defined in potentialBruteForce.hpp

ape33 · 2026-07-04T21:12:41Z

 }   // namespace forceField

-#include "forcefield.tpp.hpp"   // DO NOT MOVE THIS LINE
+#include "forcefield.tpp.hpp"   // IWYU pragma: keep - DO NOT MOVE THIS LINE


#ifndef _FORCE_FIELD_TPP_ #include "forcefield.tpp.hpp" // IWYU pragma: keep - DO NOT MOVE THIS LINE #endif // _FORCE_FIELD_TPP_

@97gamjak does not work on my end, clangd keeps flagging that the include is not directly used...

try using a .clang-tidy file to handle this

97gamjak · 2026-07-19T19:52:47Z

-        - typecheck_expression_not_modifiable_lvalue
+  Suppress:
+    - pp_including_mainfile_in_preamble
+    - typecheck_expression_not_modifiable_lvalue


i think none of these suppressions should be needed... why are they here?

- typecheck_expression_not_modifiable_lvalue is needed to suppress an error that occurs in unicode.h, which is used indirectly by the chrono header, which is in turn used by typeAliases.hpp, which is everywhere...
the error that is flagged:

In included file: expression is not assignableclang(typecheck_expression_not_modifiable_lvalue) unicode.h(807, 4): Error occurred here

- pp_file_not_found is needed to suppress this error:

In included file: 'Eigen/Dense' file not found matrixClass.hpp(29, 10): Error occurred here

- pp_including_mainfile_in_preamble enables us to add an .hpp file into the associated .tpp.hpp file without this kind of error being flagged:

In included file: main file cannot be included recursively when building a preamble vector3dClass.hpp(150, 10): Error occurred here

first error should je suppressed by suppressibg external dependencies

second error leans we have a problem in our cmake

third error needs to be investigated

first error should je suppressed by suppressibg external dependencies

I haven't found a way to easily do this. However, I found the root cause, which is a bug in gcc/14 and lower. Using gcc/15.2.0 resolved the error flagged by clangd and I will remove the associated line in the .clangd file.

97gamjak · 2026-07-19T19:57:52Z

I dont get this comment? the pragma keep definitely indocates somewhere a bug.

Why exactly do we need this here?

97gamjak

see comments

cleanup: include directives - IWYU

80713ff

ape33 requested review from 97gamjak and galjos June 30, 2026 12:03

ape33 added the cleanup label Jun 30, 2026

ape33 linked an issue Jun 30, 2026 that may be closed by this pull request

Remove Redundant Includes #285

Open

galjos added 3 commits July 1, 2026 14:17

merge: dev into cleanup/includes

05a65e0

test: cover static qm setup paths

3aae664

test: revert static qm setup coverage

e151a8b

galjos approved these changes Jul 1, 2026

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ape33 commented Jul 4, 2026

View reviewed changes

Comment thread include/config/defaults.hpp Outdated

ape33 commented Jul 4, 2026

View reviewed changes

style: use <cstddef> instead of <stddef.h>

d8d5d67

97gamjak requested changes Jul 19, 2026

View reviewed changes

ape33 requested a review from 97gamjak July 21, 2026 13:33

97gamjak requested changes Jul 21, 2026

View reviewed changes

cleanup: remove redundant typecheck suppression in .clangd file

b5548bf

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ape33 commented Jun 30, 2026

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⚡ Performance (instruction count) — ✅ no regressions

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ape33 Jul 21, 2026 • edited Loading Uh oh! There was an error while loading. Please reload this page.

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pq-perf-bot Bot commented Jun 30, 2026 •

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