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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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Missing options for [[calculation.constraints]] sub-block in TOML for Crest 3
#264
tfhughes
closed
4 months ago
2
Additions to CREGEN, --ohess rruntype
#263
pprcht
closed
4 months ago
0
Crest 3 list-directed I/O syntax error on Linux
#262
tfhughes
closed
4 months ago
2
Can I write the output before exiting due to changed topology?
#261
ljmartin
closed
4 months ago
5
Update fortran compiler version for continuous build
#260
pprcht
closed
4 months ago
0
QCG for long linear molecules
#259
ucb-mgcf
opened
4 months ago
5
CREGEN clustering for a large structure
#258
moabe84
closed
4 months ago
4
Using the new version with a wrapper around xtb program.
#257
goxeq
closed
4 months ago
8
Not everybody is doing static linking!
#256
pierre-24
opened
5 months ago
2
Fix typo
#255
pprcht
closed
5 months ago
0
default gfn??
#254
jouteurestaque
opened
5 months ago
1
Fix for #252
#253
pprcht
closed
5 months ago
0
CREST v3.0 Pre release SIGSEGV, segmentation fault occurred
#252
Rintontin
opened
5 months ago
3
Update meson version to 1.2.0 in continuous release
#251
pprcht
closed
5 months ago
0
CREST 3.0 pre-release
#250
pprcht
closed
5 months ago
0
Possibly uninitialized variable
#249
goxeq
closed
5 months ago
1
memory problem
#248
luissimon
opened
5 months ago
3
Access denied when attempting to reproduce example 1
#247
skepticchemist
opened
5 months ago
1
Fix QCG constraints & Cleanup
#246
cplett
closed
5 months ago
0
QCG cleanup & fixing of QCG constraints
#245
cplett
closed
6 months ago
0
How do I modify the topology?
#244
shoubhikraj
closed
1 week ago
3
Update QCG input file processing
#243
cplett
closed
6 months ago
0
Cregen eliminates valid conformers as "clashes"
#242
goxeq
opened
7 months ago
9
Total Energy of cluster not found
#241
wissamhelal
opened
7 months ago
4
Devel xhcff
#240
zellerf
closed
7 months ago
1
cannot reproduce official QCG examples
#239
gosiao
closed
1 month ago
9
segfault with Intel OneAPI 2022.2.1
#238
sassy-crick
closed
7 months ago
3
Not capturing enough higher energy rotamers
#237
cassguff
closed
1 month ago
3
Does --cbonds command boost the calculation speed?
#236
OkKakao
closed
1 month ago
4
forrtl: severe (124): Invalid command supplied to EXECUTE_COMMAND_LINE
#235
Lieniert
closed
1 month ago
1
--notopo option in CREGEN sorting not working
#234
vpostils
closed
2 months ago
3
Error message when trying to reproduce an example: invalid pointer
#233
gosiao
closed
1 month ago
2
Rotamers seen as true conformers
#232
Bitumelourd
closed
8 months ago
8
Feature Request: Allow for specification of electronic temperature
#231
heindelj
closed
2 months ago
2
How to restart an unfinished job?
#230
abhijitrkjr
closed
2 months ago
2
Bus error in conformational search
#229
camKD
closed
2 months ago
2
TS conformer sampling converges on the product
#228
Bitumelourd
closed
8 months ago
4
output files meaning
#227
cassguff
closed
3 months ago
2
Allow QCG site directed solvation
#226
cplett
closed
9 months ago
0
how to tell how long it will take?
#225
jouteurestaque
closed
3 months ago
3
Make final GFN2 optimizations in QCG optional
#224
cplett
closed
9 months ago
0
CREST somewhat ignores param_gfn1-xtb?
#223
yk07212
closed
10 months ago
7
Implemnetation of CPCM-X
#222
moabe84
closed
10 months ago
1
GFN2-xTB always used for optimization in QCG
#221
dsvatunek
closed
4 months ago
4
Error in --entropy mode
#220
cassguff
closed
4 months ago
13
Strategy to reduce the number of similar conformers
#219
moabe84
closed
10 months ago
7
Unites of "kpush" and "alp" parameters
#218
moabe84
closed
10 months ago
2
Using the 3.0dev version
#217
moabe84
closed
10 months ago
2
QCG growth crashing with memory errors
#216
sheepforce
closed
2 months ago
12
How can I set FOD in CREST?
#215
FreemanTheMaverick
closed
10 months ago
8
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