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feature: add keyword to remove net force after QM calculation by distributing the net force on all atoms#222

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ape33 merged 1 commit intodevfrom
feature/force_reset
Apr 16, 2026
Merged

feature: add keyword to remove net force after QM calculation by distributing the net force on all atoms#222
ape33 merged 1 commit intodevfrom
feature/force_reset

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@ape33 ape33 commented Apr 2, 2026

This PR solves issue #221

@ape33 ape33 requested a review from 97gamjak April 2, 2026 11:13
@ape33 ape33 linked an issue Apr 2, 2026 that may be closed by this pull request
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codecov Bot commented Apr 2, 2026

Codecov Report

❌ Patch coverage is 94.44444% with 1 line in your changes missing coverage. Please review.
✅ Project coverage is 73.98%. Comparing base (1c38b9d) to head (9783075).
⚠️ Report is 4 commits behind head on dev.

Files with missing lines Patch % Lines
src/simulationBox/simulationBox.cpp 85.71% 1 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##              dev     #222      +/-   ##
==========================================
+ Coverage   73.94%   73.98%   +0.04%     
==========================================
  Files         284      284              
  Lines       10720    10738      +18     
  Branches     3360     3365       +5     
==========================================
+ Hits         7927     7945      +18     
  Misses       2766     2766              
  Partials       27       27              

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Can you please make sure that the formatting stays thr same

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ape33 commented Apr 2, 2026

Can you please make sure that the formatting stays thr same

the reason for the change in formatting is because I use the formatter that we decided on but the codebase has not been formatted yet with this formatter, as this is the job of PR #171

@ape33 ape33 force-pushed the feature/force_reset branch from dd5798d to 9783075 Compare April 3, 2026 08:04
@ape33 ape33 requested a review from 97gamjak April 3, 2026 08:17
Comment thread src/QM/ase/aseQMRunner.cpp
@ape33 ape33 merged commit c06ade2 into dev Apr 16, 2026
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@ape33 ape33 deleted the feature/force_reset branch April 16, 2026 07:43
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Set Net Force to Zero

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