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merzlab
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QUICK
QUICK: A GPU-enabled ab intio quantum chemistry software package
Mozilla Public License 2.0
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Update Github action artifacts (v4)
#380
ohearnk
opened
2 days ago
1
Uniform electric field support
#379
agoetz
opened
1 month ago
0
install error: 23.08 with AMD GPU
#377
c00jsw00
closed
2 months ago
5
Esp mpi parallel
#375
vtripath65
closed
2 months ago
0
./runtest after compile finish
#374
Vincent-2019
closed
1 month ago
2
Support for F functions is disabled during Transition metal Fe or Co
#372
shakiralisiddiqui
closed
4 months ago
1
Initial commit
#371
vtripath65
closed
4 months ago
0
Edits fixing a bug in the previous commit
#370
vtripath65
closed
4 months ago
0
Esp mpi parallel
#369
etiennepalos
closed
4 months ago
0
Initial MPI parallel
#368
etiennepalos
closed
4 months ago
0
Merge master into esp_development
#367
etiennepalos
closed
5 months ago
0
DL-FIND constrained geometry optimization
#366
akhilshajan
opened
5 months ago
6
Documentation updates for post QUICK-24.03 release
#365
ohearnk
closed
5 months ago
0
Update README.md
#364
agoetz
closed
5 months ago
0
Documentation updates for QUICK-24.03 release
#363
ohearnk
closed
5 months ago
0
Build system updates from AmberTools 2024 RC
#362
ohearnk
closed
5 months ago
0
HIP and MPI+HIP updates
#361
ohearnk
opened
5 months ago
1
Initital working implementation / serial version
#360
etiennepalos
closed
5 months ago
0
ioutfile intent in rather than intent out
#359
tjgiese
closed
5 months ago
0
Containerizing QUICK: Add Dockerfile and GitHub Actions
#358
kkrick-sdsu
opened
6 months ago
0
AWG - fix reading heavy elements
#357
agoetz
closed
5 months ago
0
Platinum detected as phosphorus
#356
thosoo
closed
5 months ago
1
Update to CMakeListst.txt
#355
Madu86
closed
6 months ago
0
AWG Update runtest script for Amber
#354
agoetz
closed
6 months ago
1
Update Amber test script/reference test output files
#353
Madu86
closed
6 months ago
2
AWG Updates to infos
#352
agoetz
closed
6 months ago
0
Disable support for HIP and MPI+HIP builds
#351
ohearnk
closed
6 months ago
0
Master merge
#350
akhilshajan
closed
6 months ago
0
Fix for issue 337
#349
Madu86
closed
6 months ago
0
Add build support for Intel OneAPI / LLVM compilers
#348
ohearnk
closed
6 months ago
0
Fix for ERI gradient performance issue
#347
Madu86
closed
6 months ago
5
Support for legacy atomics in cuda f gradient kernels
#346
Madu86
closed
6 months ago
1
Add error checks for builds enabling f-functions with GPU targets requiring legacy atomics (-DUSE_LEGACY_ATOMICS).
#345
ohearnk
closed
6 months ago
3
HIP and MPI+HIP builds broken since adding f-function support (PR #312)
#344
ohearnk
opened
6 months ago
0
CMake cleans all MPI flags before build
#343
njzjz
opened
6 months ago
7
Fix for 318 add-more-supported-basis-sets
#342
akhilshajan
closed
6 months ago
0
Fix for 338 update opt tests
#341
akhilshajan
closed
6 months ago
0
Update CMake-Options.md
#340
agoetz
closed
6 months ago
1
Error trap for UHF/UDFT calculations with basis sets containing F functions and CUDA version
#339
Madu86
closed
6 months ago
2
Update opt tests
#338
agoetz
closed
6 months ago
1
Unrestricted calculations give wrong results with Intel compiler
#337
agoetz
closed
6 months ago
0
Update documentation
#336
Madu86
opened
6 months ago
1
F trap for cEW enabled QM/MM
#335
Madu86
closed
6 months ago
0
Fix for issue 333
#334
Madu86
closed
6 months ago
1
Wrong D and F MO coefficient order in QUICK generated .molden files
#333
Madu86
closed
6 months ago
0
Fix for issues 323 and 325
#332
Madu86
closed
6 months ago
0
Update information
#331
Madu86
closed
6 months ago
0
Add error trap for UHF/UDFT with F functions
#330
Madu86
closed
6 months ago
1
Add trap for cEW with f functions
#329
Madu86
closed
6 months ago
0
MPI Fortran modernization
#328
ohearnk
closed
6 months ago
1
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