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33 Open 215 Closed
33 Open 215 Closed
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Issues list

[BUG] - maxcyles value not respected but does change the default to some other value. bug Something isn't working
#356 opened Oct 1, 2024 by coltonbh
1
[BUG] - CREST exits with 0 code when optimization fails bug Something isn't working
#355 opened Oct 1, 2024 by coltonbh
1
Not parsing flags from toml file question Further information is requested
#353 opened Sep 30, 2024 by adamhorvath99
5
Dynamics failing to run in v3.0.2 when dynamics.length is set bug Something isn't working
#351 opened Sep 27, 2024 by jevandezande
2
CREST Hessian calculations segfault on diatoms bug Something isn't working
#349 opened Sep 27, 2024 by jevandezande
3
How to set the temperature of --NCI mode question Further information is requested
#347 opened Sep 23, 2024 by Wen-Xuan-Wang
1
QCG calculations in explicit chloroform solvent question Further information is requested wontfix This will not be worked on
#342 opened Sep 16, 2024 by moabe84
3
Crest Error: Failed Initial geometry optimization question Further information is requested
#341 opened Sep 13, 2024 by satyabratamaiti
1
Getting error "forrtl: severe (24): end-of-file during read, unit -129 ..." question Further information is requested
#340 opened Sep 11, 2024 by scarlet-f
3
Output "terminated with early" during CREST. Problem? question Further information is requested
#339 opened Sep 10, 2024 by codecollider
2
Getting "Please try other setting manually"
#337 opened Aug 28, 2024 by anand5ky
1
f-in-core in CREST 3.0.1
#334 opened Aug 21, 2024 by corinwagen
2
[MISSING] - Block for solvent
#329 opened Aug 8, 2024 by coltonbh
4
Getting error "Please check your input"
#327 opened Aug 1, 2024 by anand5ky
1
CREST 3.0.1 won't run the published graphene example
#323 opened Jul 19, 2024 by Cobalt-59
1
How to calculate the QCG of mixed solvents?
#319 opened Jul 18, 2024 by zdworld
2
Can not run the examples/expl-4 and expl-9
#317 opened Jul 12, 2024 by zdworld
2
Getting huge memory file crest_rotamer.xyz .
#316 opened Jul 5, 2024 by anand5ky
1
Initial geometry optimization failed
#313 opened Jun 27, 2024 by Jevon-Du
3
Inconsitent implicit solvation between tblite and xtb bug Something isn't working fixed The issue has been resolved question Further information is requested
#312 opened Jun 13, 2024 by FrancescoTalotta
9
Running with constraints doesn't work if constraints file given as file path
#311 opened Jun 8, 2024 by cassguff
2
How Can I reuse conformational ensemble generated by crest
#310 opened Jun 6, 2024 by gkxiao
1
Can this program be run on Windows 11?
#307 opened May 31, 2024 by freakyfreaker104
1
Geometry Optimization Convergence Issues and Final Summary
#306 opened May 31, 2024 by ismiek
11
Having trouble reproducing examples
#305 opened May 30, 2024 by GreenMeansForgive
1
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