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enhancementNew feature or requestNew feature or request

Status: Open.

#473 In crest-lab/crest;

* jouteurestaque opened on Mar 9, 2026

Coord file (Turbomole) assumed to be in Bohr

bugSomething isn't workingSomething isn't working

Status: Open.

#472 In crest-lab/crest;

* ghutchis opened on Mar 4, 2026

Solvent gets unbound in MD during QCG run

questionFurther information is requestedFurther information is requested

Status: Open.

#471 In crest-lab/crest;

* codecollider opened on Feb 12, 2026

How to preserve conformer indices in the XYZ comment line?

questionFurther information is requestedFurther information is requested

Status: Open.

#469 In crest-lab/crest;

* YKikuchi1222 opened on Jan 15, 2026

Unknown MTD bottleneck

bugSomething isn't workingSomething isn't working

Status: Open.

#467 In crest-lab/crest;

* chertianser opened on Jan 12, 2026

CREST QCG fails with error while reading input coordinates

bugSomething isn't workingSomething isn't working

Status: Open.

#466 In crest-lab/crest;

* dgrzetic-schr opened on Jan 9, 2026

CREST fails when GC step generates no new structures

bugSomething isn't workingSomething isn't working

Status: Open.

#465 In crest-lab/crest;

* msh-yi opened on Jan 6, 2026

[QCG, CREST 2.12] During QCG's Grow, final cluster has first atom replaced with element "Xx"

bugSomething isn't workingSomething isn't working

Status: Open.

#463 In crest-lab/crest;

* Physopholy opened on Jan 6, 2026

hmass parameter in rcontrol is ignored during xtb nanoreactor simulations

bugSomething isn't workingSomething isn't working

Status: Open.

#462 In crest-lab/crest;

* hyozoo opened on Dec 19, 2025

Segmentation fault in conformer search with constraints

bugSomething isn't workingSomething isn't working

Status: Open.

#459 In crest-lab/crest;

* jaebeom-p opened on Dec 3, 2025

Segmentation fault in trial MTDs with NCI flag

bugSomething isn't workingSomething isn't working

Status: Open.

#458 In crest-lab/crest;

* chertianser opened on Nov 26, 2025

Random failure for CREST pre-run optimizations

bugSomething isn't workingSomething isn't working

Status: Open.

#457 In crest-lab/crest;

* chertianser opened on Nov 26, 2025