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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

The module cannot be found.

questionFurther information is requestedFurther information is requested

Status: Open.

#455 In crest-lab/crest;

· ivy156B opened on Nov 24, 2025

Electric Field Conformational Searching

enhancementNew feature or requestNew feature or request

Status: Open.

#449 In crest-lab/crest;

· TeddyHerriman opened on Oct 25, 2025

How to modify the Fermi smearing and max. iterations when using grow

questionFurther information is requestedFurther information is requested

Status: Open.

#444 In crest-lab/crest;

· federico2099 opened on Sep 22, 2025

corrupted double-linked list

questionFurther information is requestedFurther information is requested

Status: Open.

#443 In crest-lab/crest;

· jacopo-lupi opened on Sep 12, 2025

CREST run takes too long

questionFurther information is requestedFurther information is requested

Status: Open.

#442 In crest-lab/crest;

· codecollider opened on Sep 10, 2025

"Initial geometry optimization failed" even though standalone optimization works

bugSomething isn't workingSomething isn't working

Status: Open.

#441 In crest-lab/crest;

· maxscheurer opened on Sep 10, 2025

How can we continue the Crest calculation?

questionFurther information is requestedFurther information is requested

Status: Open.

#440 In crest-lab/crest;

· typ-cyber opened on Aug 29, 2025

Is it true that the real "tstep" is divided by 2 when "shake" is activate?

enhancementNew feature or requestNew feature or request

Status: Open.

#439 In crest-lab/crest;

· Saeedreza1976 opened on Aug 19, 2025