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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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refinement transition_state ensmembles with CENSO
#166
marcostrasto
closed
1 year ago
1
How to avoid chiral axis flipping
#165
npe1011
closed
5 months ago
2
Fix GitHub workflows build (use ifort 2022.2.1 instead of latest)
#164
pprcht
closed
1 year ago
0
QCG: Intel meson build (Ubuntu-22.04,ifort,icc) - SIGSEGV in newcregen.f90
#163
alan-arnold
closed
1 year ago
2
QCG: Boltzmann averaged energy of final cluster
#162
alan-arnold
closed
1 year ago
1
Bugixes for QCG
#161
cplett
closed
1 year ago
1
QCG: CFF skipped errors with --xtbiff
#160
alan-arnold
closed
1 year ago
3
Special treatment of single-atom solutes in QCG
#159
cplett
closed
1 year ago
0
QCG G_solv issue with monatomic solutes (noble gases)
#158
alan-arnold
closed
1 year ago
8
-hflip flag not detected
#157
AndrewPuente
closed
5 months ago
5
Fix atoms in conformation search does not work
#156
AssoliLan
closed
5 months ago
5
Correct QCG output
#155
cplett
closed
1 year ago
0
QCG: Conda CREST fails
#154
yanfeiguan
closed
5 months ago
13
what happen to the best conformers with cregen
#153
jouteurestaque
closed
5 months ago
3
QCG: .xcontrol Error
#152
Olleyboy1
closed
1 year ago
6
Clarification of QCG Grow Printout
#151
cplett
closed
1 year ago
0
QCG: documentation of output columns
#150
rkingsbury
closed
5 months ago
4
QCG memory issues with small system
#149
rkingsbury
closed
5 months ago
13
QCG fails running XTBIFF
#148
mtessmer
closed
5 months ago
5
QCG demands xtb-IFF, how to install?
#147
orionarcher
closed
1 year ago
2
cluster grow - nanoparticle
#146
matteo-northvolt
closed
5 months ago
2
forrtl: severe (174): SIGSEGV, segmentation fault occurred
#145
jacopo-lupi
closed
5 months ago
3
Update QCG for aISS use (xTB-IFF becomes outdated)
#144
cplett
closed
1 year ago
0
SDF update II
#143
pprcht
closed
1 year ago
0
SDF update
#142
pprcht
closed
1 year ago
0
nanoreactor defaults
#141
matteo-northvolt
closed
5 months ago
2
De\protonation output file
#140
Shualdon
closed
5 months ago
13
Bugfix for QCG
#139
cplett
closed
1 year ago
0
Segmentation error
#138
andre-cloud
closed
1 year ago
4
run crest at least twice?
#137
jouteurestaque
closed
1 year ago
2
GFN0 with crest?
#136
corinwagen
closed
1 year ago
2
QCG Example 4 - munmap_chunk(): invalid pointer
#135
matteo-northvolt
closed
1 year ago
9
Python integration API
#134
andre-cloud
closed
5 months ago
3
Problem with pKa conformational average calculation
#133
ik160
closed
1 year ago
3
QCG error
#132
yanfeiguan
closed
5 months ago
11
Update printouts with link to new docs
#131
pprcht
closed
2 years ago
0
Update README.md
#130
pprcht
closed
2 years ago
0
Added rr-ho interpolation for heat capacity in thermo.f90
#129
pprcht
closed
2 years ago
0
Ensemble generation for charged complexes qcg
#128
froze-jameel
closed
5 months ago
4
QCG failed with the bacillaene example
#127
girpierr
closed
2 years ago
6
Cosmetic code cleanup
#126
pprcht
closed
2 years ago
0
Problem with CREST calculation
#125
jandkov
closed
5 months ago
2
Bugfix for QCG
#124
cplett
closed
2 years ago
0
Installation on OpenSUSE leap 15 cannot find MKL for GCC
#123
MichailDanikas
closed
1 year ago
6
Fix for forrtl: warning in #121
#122
pprcht
closed
2 years ago
0
"forrtl: warning (768): Internal file write-to-self; undefined results" for Crest 2.12
#121
lizhiq16
closed
5 months ago
4
Fix for #119
#120
pprcht
closed
2 years ago
0
Compilation fails with GCC (again)
#119
awvwgk
closed
2 years ago
2
Changes to printouts and some code-cleanup
#118
pprcht
closed
2 years ago
0
Typo
#117
MtoLStoN
closed
2 years ago
0
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