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CUDA tests in QUICK-25.03 fail on NVIDIA GeForce RTX 5090

Status: Open.

#441 In merzlab/QUICK;

· yuxt0261-ops opened on Dec 17, 2025

Handling of linear dependences

Code cleanupCode cleanup or refactoringCode cleanup or refactoring

Default settings updateA change in the value of constants or default settingsA change in the value of constants or default settings

Status: Open.

#436 In merzlab/QUICK;

· agoetz opened on Nov 15, 2025

QUICK25.03 AmberTools25 HIP compatibility issue and performance regression

Compilation failureCompile time errorCompile time error

needs confirmationIssue needs to be replicated on specific hard/software stack before addressing.Issue needs to be replicated on specific hard/software stack before addressing.

upstream-ambertools

Status: Open.

#433 In merzlab/QUICK;

· RowenaZireael opened on Sep 10, 2025

QUICK-26.03 Release Checklist

Status: Open.

#431 In merzlab/QUICK;

· ohearnk opened on Jul 4, 2025

·  

QUICK-26.03

Performance regression for CUDA codes with recent CUDA versions (>= v12.5.0)

bugSomething isn't workingSomething isn't working

Status: Open.

#427 In merzlab/QUICK;

· ohearnk opened on Jul 3, 2025

·  

QUICK-26.03

Enable one-electron integrals with f functions on GPU

Performance improvement

Status: Open.

#422 In merzlab/QUICK;

· agoetz opened on May 1, 2025

·  

QUICK-26.03

API support for Mulliken charges and dipole moment

enhancementNew feature or requestNew feature or request

Status: Open.

#416 In merzlab/QUICK;

· agoetz opened on Apr 8, 2025

Replace subroutines in src/subs with more modern solutions

Code cleanupCode cleanup or refactoringCode cleanup or refactoring

Status: Open.

#408 In merzlab/QUICK;

· agoetz opened on Mar 6, 2025

Toggle F function disabled error only for GPU code

bugSomething isn't workingSomething isn't working

Status: Open.

#404 In merzlab/QUICK;

· agoetz opened on Feb 28, 2025

·  

QUICK-26.03

SAD guess producing wrong results

bugSomething isn't workingSomething isn't working

Status: Open.

#400 In merzlab/QUICK;

· agoetz opened on Feb 20, 2025

·  

QUICK-26.03

API not compatible with free energy calculation

enhancementNew feature or requestNew feature or request

Status: Open.

#392 In merzlab/QUICK;

· lizhen62017 opened on Feb 3, 2025

How to interprete QUICK results

Status: Open.

#386 In merzlab/QUICK;

· medchemunipr opened on Nov 19, 2024