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QMCPACK
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qmcpack
Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support
http://www.qmcpack.org
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Nexus: Set workstation thread binding to none
#5240
prckent
opened
1 hour ago
1
Make changes to rely on ADL get instead of std::get in AFQMC
#5239
ye-luo
closed
13 hours ago
6
Update ALCF Polaris recipe
#5238
ye-luo
closed
16 hours ago
1
Enable MPI and AFQMC on sulfur CPU CI runs
#5237
ye-luo
closed
19 hours ago
4
Revert "[Multi] make changes to rely on ADL get instead of std::get"
#5236
ye-luo
closed
19 hours ago
1
New AFQMC test failures
#5235
prckent
closed
18 hours ago
30
Remove custom real/imag() overload functions
#5234
ye-luo
closed
2 days ago
1
Improve the xsf format data precision
#5233
aannabe
closed
3 days ago
4
Better restart capability for interrupted runs
#5232
camelto2
opened
6 days ago
4
[WIP] Batched converter
#5231
anbenali
opened
1 week ago
2
Nexus: Support QE 7.2 DFT+U+V Hubbard format with nearest neighbors
#5230
kayahans
closed
1 day ago
3
Spin asymmetric results from a spin symmetric wavefunction
#5229
jtkrogel
opened
1 week ago
0
[Multi] make changes to rely on ADL get instead of std::get
#5228
correaa
closed
3 days ago
11
Drop FindBoost module which is deprecated in CMake 3.30 and raise minimum version to 1.70.
#5227
ye-luo
closed
4 days ago
10
Update IOVarASCII.h
#5226
correaa
closed
1 week ago
2
Add StructureFactorInput
#5225
PDoakORNL
closed
1 week ago
1
Integrated energy density is not equal to the total energy
#5224
aannabe
opened
1 week ago
4
[ppconvert] Update Blitz.h to use ADL get #8
#5223
correaa
closed
1 week ago
4
Can we simplify SpaceGrid input?
#5222
ye-luo
opened
1 week ago
5
Guard against edens and 1rdm in qdens
#5221
aannabe
closed
1 week ago
7
Update frontier recipe
#5220
prckent
closed
1 week ago
3
Update nightly test configurations including pinned numpy
#5219
prckent
closed
1 week ago
1
Print out full error in the glibc check.
#5218
ye-luo
closed
1 week ago
1
Update macports recipe docs
#5217
prckent
closed
1 week ago
1
Remove WFC::evaluateGradDerivatives
#5216
ye-luo
closed
1 week ago
1
[WIP] Nexus: prototype NumPy 2 support
#5215
prckent
opened
1 week ago
1
Nexus: add example for specifying estimators
#5214
aannabe
closed
18 hours ago
13
Adjust timers
#5213
ye-luo
closed
2 weeks ago
2
fix out of bounds index calculation for NESpaceGrid
#5212
PDoakORNL
closed
1 week ago
6
Fix printing 0 caused by #5078
#5211
ye-luo
closed
2 weeks ago
1
Fix Lattice + OpenBC in batched drivers
#5210
ye-luo
closed
2 weeks ago
6
Add an input consistency check.
#5209
ye-luo
closed
2 weeks ago
1
Fix TMDLA in batched DMC driver runs
#5208
ye-luo
closed
3 weeks ago
3
Add batched EnergyDensityEstimator short statistical integration test
#5207
PDoakORNL
closed
3 weeks ago
3
[Do not merge] Add offload in rocm CI.
#5206
ye-luo
closed
1 month ago
1
VGHGH Not implemented in SoaSphericalTensor
#5205
anbenali
opened
1 month ago
6
Increase d2psiM test tolerance in LiH-x
#5204
ye-luo
closed
1 month ago
1
Transfer using ST type in C2R
#5203
ye-luo
closed
1 month ago
2
Block the density cell and corner keywords in qdens
#5202
aannabe
closed
1 month ago
1
Incorrect norm in spin density for finite sampled regions
#5201
aannabe
opened
1 month ago
2
Nexus: Bugfix for SOC J3 terms
#5200
aannabe
closed
1 month ago
2
Add rocTX support
#5199
jakurzak
closed
1 month ago
1
Initial SplineR2R offload
#5198
ye-luo
closed
1 month ago
7
Introduce MultiSplineBase and MultiSplineOffload classes
#5197
ye-luo
closed
1 month ago
3
make convert4qmc compatible with DIRAC versions > 22
#5196
camelto2
closed
1 month ago
1
Clean up around BsplineAllocator.hpp and MultiSpline.hpp
#5195
ye-luo
closed
1 month ago
4
Fix LAPACK::geev() call to ensure proper workspace array determination
#5194
jptowns
closed
1 month ago
1
Update nightly scripts
#5193
prckent
closed
1 month ago
2
Explicitly set OpenMP runtime library rpath like other normal libraries
#5192
ye-luo
closed
1 month ago
5
Add QMCPACK prefix to ERROR and WARNING
#5191
ye-luo
closed
1 month ago
1
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