Skip to content

Issues: crest-lab/crest

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

37 Open 228 Closed
37 Open 228 Closed
Author
Filter by author
Loading
Label
Filter by label
Loading
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Loading
Milestones
Filter by milestone
Loading
Assignee
Filter by who’s assigned
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Issues list

Extreme ensemble-trimming by QCG results in a single output structure question Further information is requested
#374 opened Nov 13, 2024 by Physopholy
(De)Protonate leads to deleted .CHRG file wontfix This will not be worked on
#373 opened Nov 12, 2024 by hoelzerC
2
unable to run QCG example 2 with version 3.0.2 bug Something isn't working
#371 opened Nov 7, 2024 by matsumuraf
Unsure How To Call cregen From TOML Input File question Further information is requested
#369 opened Nov 1, 2024 by corinwagen
1
Can't reproduce NCI mode example (CREGEN only leaves one structure) question Further information is requested
#368 opened Oct 31, 2024 by juius
1
Cannot get constrained substructure example to run bug Something isn't working
#367 opened Oct 30, 2024 by jevandezande
1
Using QCG on protein solvation question Further information is requested
#365 opened Oct 28, 2024 by lynn-gu
Unexpected Fortran runtime error associated with legacy algos question Further information is requested
#364 opened Oct 24, 2024 by adamhorvath99
1
CREST 3.0.2 error when using force constant or reference in xtbinput file in constraints bug Something isn't working
#358 opened Oct 9, 2024 by jevandezande
2
[BUG] - QCG Terminates with Backtrace bug Something isn't working
#357 opened Oct 9, 2024 by coltonbh
8
Not parsing flags from toml file question Further information is requested
#353 opened Sep 30, 2024 by adamhorvath99
5
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
ProTip! Type g p on any issue or pull request to go back to the pull request listing page.