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crest-lab
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crest
CREST - A program for the automated exploration of low-energy molecular chemical space.
https://crest-lab.github.io/crest-docs/
GNU Lesser General Public License v3.0
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QCG growth crashing with memory errors
#216
sheepforce
closed
2 months ago
12
How can I set FOD in CREST?
#215
FreemanTheMaverick
closed
11 months ago
8
Rebasing & reimplementations
#214
pprcht
closed
11 months ago
0
Fzeller xhcff
#213
zellerf
closed
11 months ago
0
Implementation of the "restart" option
#212
moabe84
closed
10 months ago
6
Corrects typo
#211
jevandezande
closed
11 months ago
0
Tools for the computations regarding the Hessian and eff. Hessian
#210
GereonFeldmann
closed
11 months ago
0
Crest is terminated without giving error msg
#209
chem-ys
closed
5 months ago
2
Error in conformational search
#208
haobamkisan
closed
5 months ago
3
Rotamer file blows up in conformational search
#207
kashout
closed
4 months ago
6
Error when running crest for pyrene dimer molecules
#206
haobamkisan
closed
5 months ago
8
Added `-prop dipole` flag
#205
pprcht
closed
1 year ago
0
Returning dipole moment components for conformers?
#204
nseifert
closed
5 months ago
3
SIGSEGV: Segmentation fault - invalid memory reference: possibly from GC algorithm
#203
kevmooreiii
closed
5 months ago
2
QCG is having issue with adding a large number of solvent molecules
#202
iconrun
closed
5 months ago
15
3.0dev
#201
pprcht
closed
1 year ago
0
chemical bonds changes during TS search of CREST
#200
gantang126
closed
5 months ago
3
Selective Bias Potentials?
#199
ConstantinJa
closed
5 months ago
8
Limit number of GC steps for large ensembles to improve performance.
#198
pprcht
closed
1 year ago
0
virtual memory
#197
jouteurestaque
closed
10 months ago
14
3.0dev
#196
pprcht
closed
1 year ago
0
Error when running CREST on TS search
#195
Bitumelourd
closed
5 months ago
6
No "thermo_data" folder
#194
hpatel1567
closed
5 months ago
2
initial structures
#193
gpwood
closed
5 months ago
2
QCG structures in crest_rotamers_0.xyz
#192
alan-arnold
closed
5 months ago
2
#189 fails to build with latest Intel meson (Ubuntu-22.04,ifort,icc)
#191
alan-arnold
closed
5 months ago
2
Fortran runtime error: EXECUTE_COMMAND_LINE: Invalid command line
#190
jtyang-chem
closed
1 year ago
9
Introducing flag for extensive QCG grow search
#189
cplett
closed
1 year ago
0
Spherical cavity radius
#188
matteo-northvolt
closed
5 months ago
4
Memory allocation problem during CREST run with substructure fixing
#187
uhrzeitranger
closed
5 months ago
3
Development branch update
#186
pprcht
closed
1 year ago
0
Symbol conflicts when compiling `3.0dev`
#185
jevandezande
closed
1 year ago
4
Is it possible to change the output name for CREST clustering?
#184
camKD
closed
5 months ago
2
Update QCG settings with new ensemble generation
#183
cplett
closed
1 year ago
0
Protonation/cation site searches as inputs
#182
Mass-Spec
closed
5 months ago
2
QCG Esolv non-reproduciliblity
#181
alan-arnold
closed
5 months ago
4
getting error while doing a conformational analysis of 97 atom molecule in crest with gfn2-xtb
#180
priyam1720
closed
5 months ago
5
Correct QCG link
#179
cplett
closed
11 months ago
1
file qcg_tmp/tmp_MTD/crest_conformers_0.xyz gets corrupt and fills all available disk space
#178
matteo-maria-tommasini
closed
5 months ago
6
added wiberg bo for open shell systems and enabled it for gfn0
#177
cbannwarth
closed
11 months ago
0
Correct QCG wall time tracking
#176
cplett
closed
1 year ago
0
QCG: Radon gsolv fails with --xtbiff
#175
alan-arnold
closed
1 year ago
2
QCG: incorrect Overall wall time
#174
alan-arnold
closed
1 year ago
1
Use .pdb for constraint reference
#173
Mishakolok
closed
5 months ago
3
MECP Issue
#172
abedisyedaliabbas
opened
1 year ago
4
Error when Running crest for some metal complexes
#171
Msafy2021
closed
1 year ago
5
Segmentation Fault from Linux
#170
rtm82
closed
1 year ago
1
Added --wall, --wall-xl, and --wall-xxl options
#169
pprcht
closed
1 year ago
1
QCG Update
#168
cplett
closed
1 year ago
0
Compilation of Crest-3.0dev
#167
WentongZhou
closed
5 months ago
5
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