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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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Getting huge memory file crest_rotamer.xyz .
#316
anand5ky
opened
16 hours ago
1
Add GFN-FF charge initialization options
#315
pprcht
closed
1 day ago
0
Crest constrained conformational search on Linux incorrectly fails due to a missing coord file
#314
tfhughes
closed
1 day ago
8
Initial geometry optimization failed
#313
Jevon-Du
opened
1 week ago
2
Can't optimize with charge and solvent
#312
FrancescoTalotta
opened
3 weeks ago
2
Running with constraints doesn't work if constraints file given as file path
#311
cassguff
opened
3 weeks ago
2
How Can I reuse conformational ensemble generated by crest
#310
gkxiao
opened
4 weeks ago
1
minor bug fixes for MSREACT mode
#309
gorges97
closed
1 month ago
0
Question in starting the xtb optimization
#308
zhenghq0518
closed
3 weeks ago
4
Can this program be run on Windows 11?
#307
freakyfreaker104
opened
1 month ago
1
Geometry Optimization Convergence Issues and Final Summary
#306
ismiek
opened
1 month ago
9
Having trouble reproducing examples
#305
GreenMeansForgive
opened
1 month ago
1
Defaults equivalence: v. 2.12 and v.3.01
#304
aslozada
opened
1 month ago
1
Allow `tblite` parameter file read-in
#303
pprcht
closed
2 months ago
0
Utilizing the GROW results for conducting multiple QCG solvation FE calculations
#302
moabe84
opened
2 months ago
0
qcg_freq printout correction
#301
pprcht
closed
2 months ago
0
maintenance fixes
#300
pprcht
closed
2 months ago
0
Understanding final solvation free energy calculation with QCG
#299
moabe84
closed
2 months ago
6
Feature Suggestion: One sided harmonic constraint
#298
kevinkong98
opened
2 months ago
2
Crest 3 QCG, final xTB optimisations not using the available cores
#297
andrewtarzia
closed
2 months ago
6
QCG failed with Hexane as solute
#296
ik160
closed
2 months ago
2
Updating conda to the latest version
#295
moabe84
opened
2 months ago
0
Crest version 3 using QCG, issues with water as solvent
#294
andrewtarzia
opened
2 months ago
5
Crest version 3 using QCG, is it to have a charged solvent?
#293
andrewtarzia
closed
2 months ago
3
track include/
#292
pprcht
closed
2 months ago
0
compilation of crest3 fails when using "-DCMAKE_INSTALL_PREFIX"
#291
oliviermattelaer
closed
2 months ago
4
tautomerize failure with gff, success with other ffs
#290
jessbade
closed
2 months ago
1
modifications for safer thread handling
#289
pprcht
closed
2 months ago
0
openmp handler update
#288
pprcht
closed
2 months ago
0
Fix unitialized boolean causing issues in gcc build
#287
pprcht
closed
2 months ago
0
fixes (start v3.0.1)
#286
pprcht
closed
2 months ago
0
Issue with QCG calculations in CREST 3.0
#285
moabe84
opened
2 months ago
14
Parallelization issue during iMTD-GC in crest 3.0
#284
kevinkong98
closed
2 months ago
12
Formal printout updates for v3.0
#283
pprcht
closed
3 months ago
0
Tautomerism screening with gfnff
#282
ryanpedersonterray
closed
3 months ago
2
Initial geometry optimization error
#281
tfhughes
closed
2 months ago
7
Output gets deleted
#280
jessman
opened
3 months ago
3
--constrain does not create file
#279
cassguff
opened
3 months ago
1
QCG final geometry optimization at GFN-FF
#278
moabe84
opened
3 months ago
3
Patches to compile 3.0pre for unix platforms
#277
kartlee
opened
3 months ago
1
Support compiling code under Windows
#276
kartlee
opened
3 months ago
1
CMake gcc workflows build and some unit tests
#275
pprcht
closed
3 months ago
0
Restore multilevel turn-off function
#274
pprcht
closed
3 months ago
0
Minor bugfixes for GNU build
#273
pprcht
closed
3 months ago
0
Update CMake build
#272
pprcht
closed
3 months ago
0
Fix for making ALPB h2o compatible with tblite calculator
#271
pprcht
closed
4 months ago
0
implemented msreact mode
#270
gorges97
closed
4 months ago
0
munmap_chunk(): invalid pointer
#269
Erikna00
opened
4 months ago
1
update from devel
#268
pprcht
closed
4 months ago
0
NCI - how to study an ion -water cluster?
#267
johnwkeller54
opened
4 months ago
2
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