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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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Fixes #5069
#5079
ye-luo
closed
13 hours ago
3
Tidy EinsplineSetBuilder
#5078
ye-luo
closed
11 hours ago
2
Check SPOSet size against SD/MSD needs
#5077
ye-luo
closed
14 hours ago
1
Fix oneMKL ger calls with complex arguments.
#5076
ye-luo
closed
1 day ago
1
Update mpi3
#5075
ye-luo
closed
1 day ago
5
Rename DiracMatrixCompute to DiracMatrixInverter
#5074
ye-luo
closed
2 days ago
1
Nexus: support supercell twists in PySCF workflows
#5073
jtkrogel
opened
2 days ago
5
Using explicit template for inverter implementation classes
#5072
ye-luo
closed
2 days ago
1
[WIP] batching in MultiDiracDeterminant::mw_accept_rejectMove
#5071
kgasperich
opened
5 days ago
2
Use GCC14 and macos-14 in macOS CI
#5070
prckent
closed
2 days ago
6
A strange saveWalker call at MCpopulation
#5069
ye-luo
closed
13 hours ago
0
Revisit Walker.h constructors
#5068
ye-luo
opened
6 days ago
0
Nexus: small fix for 1RDM input generation
#5067
jtkrogel
closed
6 days ago
1
Introduce DiracMatrixInverter abstraction
#5066
ye-luo
closed
5 days ago
2
Introduce DiracMatrixInverter abstraction
#5065
ye-luo
closed
6 days ago
0
Enable ahead-of-time compilation when using oneapi
#5064
ye-luo
closed
6 days ago
2
MCPopulation now gives walkers useful walker and parent ids
#5063
PDoakORNL
closed
5 days ago
3
Decouple inverter blas handle with DelayedUpdateBatched
#5062
ye-luo
closed
6 days ago
3
[WIP] Restructure inverters
#5061
ye-luo
closed
5 days ago
1
Update Summit build recipe
#5060
ye-luo
closed
1 week ago
4
Walker member Multiplicity should be an integer value
#5059
PDoakORNL
opened
1 week ago
2
Print block and warmup timings
#5058
prckent
closed
1 week ago
1
When sizes are zero, bypass kernels at syclBLAS and ompBLAS
#5057
ye-luo
closed
1 week ago
2
Add qmcplusplus::isfinite/isinf
#5056
ye-luo
closed
1 week ago
2
Bump urllib3 from 2.0.7 to 2.2.2 in /nexus/sphinx_docs
#5055
dependabot[bot]
closed
1 week ago
1
Reduce math include exposure via header files
#5054
ye-luo
closed
1 week ago
4
Request numpy v1.26.4 for macos CI
#5053
prckent
closed
1 week ago
1
Expand gemv ger tests
#5052
ye-luo
closed
1 week ago
2
Question on GPU support
#5051
vvp-nsk
opened
2 weeks ago
0
Nexus: Numpy 2.0 incompatibility / macos CI failure
#5050
prckent
opened
2 weeks ago
0
Avoid mentioning GPU vendor names
#5049
ye-luo
closed
2 weeks ago
1
Add sycl ger_batch incx and incy support.
#5048
ye-luo
closed
2 weeks ago
2
Add gemv/ger incx, incy != 1 tests.
#5047
ye-luo
opened
2 weeks ago
0
Bump urllib3 from 2.0.7 to 2.2.2 in /docs
#5046
dependabot[bot]
closed
2 weeks ago
1
Add copy_batch for SYCL and enable unit tests
#5045
ye-luo
closed
2 weeks ago
1
Better way to document actual code...
#5044
PDoakORNL
opened
2 weeks ago
0
Enable DiracDeterminantBatched<PlatformKind::SYCL>
#5043
ye-luo
closed
2 weeks ago
3
Add syclBLAS gemv_batch and ger_batch
#5042
ye-luo
closed
2 weeks ago
3
qmcpack-3.17.1/src/AFQMC/Walkers/WalkerSetBase.h(51): error: incomplete type is not allowed
#5041
vvp-nsk
opened
3 weeks ago
3
Add initial AccelBLAS_SYCL
#5040
ye-luo
closed
3 weeks ago
1
Improve the integration of WalkerLog classes in batched drivers
#5039
ye-luo
closed
1 week ago
3
Add hdf_archive dataset append feature
#5038
ye-luo
opened
3 weeks ago
0
More optimizer refactoring: move eigensolver to another file
#5037
markdewing
closed
3 weeks ago
1
Restrict memory association workaround to hip<5.5
#5036
ye-luo
closed
3 weeks ago
1
Walker Logging Classes
#5035
jtkrogel
closed
3 weeks ago
7
Bump requests from 2.31.0 to 2.32.2 in /docs
#5034
dependabot[bot]
closed
3 weeks ago
1
Clean up DelayedUpdateBatched
#5033
ye-luo
closed
3 weeks ago
2
Nexus: Using qdens with updated estimators in batched code
#5032
kayahans
closed
4 weeks ago
1
Move hdf5 suppressor into file scope.
#5031
ye-luo
closed
4 weeks ago
1
Allow directly select openmp offload code path.
#5030
ye-luo
closed
4 weeks ago
3
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