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Calculate Weighted Number QM Atoms in QM/MM

enhance feature

Status: Open.

Task

#216 In MolarVerse/PQ;

· ape33 opened on Nov 13, 2025

Raise Language Standard to C++23

enhance feature

internalIssues relavant only for developersIssues relavant only for developers

Status: Open.

Feature

#215 In MolarVerse/PQ;

· ape33 opened on Nov 12, 2025

cleanup virial calculation

cleanup

Status: Open.

#210 In MolarVerse/PQ;

· 97gamjak opened on Oct 9, 2025

introduce MShake Tolerance and MShakeIterations as separate input variables

enhance feature

Status: Open.

#206 In MolarVerse/PQ;

· 97gamjak opened on Sep 28, 2025

MShake Error

bugSomething isn't workingSomething isn't working

Status: Open.

Bug

#201 In MolarVerse/PQ;

· ape33 opened on Sep 10, 2025

Hybrid Jobtype Lookup for Charges Read

enhance feature

Status: Open.

Task

#200 In MolarVerse/PQ;

· ape33 opened on Sep 5, 2025

Add Possiblity to Use the Geometric Center for Inner Region Center Calc

enhance feature

Status: Open.

Feature

#196 In MolarVerse/PQ;

· ape33 opened on Sep 1, 2025

Point Charge File for external QM Runners

enhance feature

Status: Open.

Task

#194 In MolarVerse/PQ;

· ape33 opened on Sep 1, 2025

Clang formatting CI runner

workflowIssues in the workflowIssues in the workflow

Status: Open.

#179 In MolarVerse/PQ;

· 97gamjak opened on Aug 3, 2025

Add info in doc to use CLANG formatter when contributing

documentationImprovements or additions to documentationImprovements or additions to documentation

Status: Open.

#159 In MolarVerse/PQ;

· ape33 opened on Jul 15, 2025

velocity-rescaling manostat: wrong distances

bugSomething isn't workingSomething isn't working

Status: Open.

#155 In MolarVerse/PQ;

· stkroe opened on Jun 5, 2025

test reset kinetics + reset forces

testing

Status: Open.

#133 In MolarVerse/PQ;

· 97gamjak opened on Feb 3, 2025