issues
search
QMCPACK
/
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
Other
283
stars
135
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Allow directly select openmp offload code path.
#5030
ye-luo
closed
1 month ago
3
Nexus: Implementation of GCTA with (spin)-adapted Fermi levels
#5029
aannabe
closed
3 weeks ago
4
Add QueueSYCL
#5028
ye-luo
closed
1 month ago
1
Fix ompBLAS gemm NT case.
#5027
ye-luo
closed
1 month ago
1
Refactor DelayedUpdateBatched and DiracDeterminantBatched
#5026
ye-luo
closed
1 month ago
3
Implement AccelMatrixUpdateOMPTarget wrapper
#5025
ye-luo
closed
1 month ago
4
Add AccelMatrixUpdate wrappers for functions under QMCWaveFunctions/details
#5024
ye-luo
closed
1 month ago
1
Implement ompBLAS::gemm_bached and connect it to AccelBLAS
#5023
ye-luo
closed
1 month ago
2
[AFQMC] only use afqmc-device copy overload if semantically correct
#5022
correaa
closed
1 month ago
1
Connect LCAO to cublas gemm
#5021
ye-luo
closed
1 month ago
2
Disable the asynchronous behavior of QueueOMPTarget queue and simplify ompBLAS.hpp
#5020
ye-luo
closed
1 month ago
3
Driver-portable walker logging
#5019
jtkrogel
closed
3 weeks ago
15
Add compute::BLAS::gemm<PlatformKind::OMPTARGET, T>
#5018
ye-luo
closed
1 month ago
2
[WIP] Simple implementation of Stochastic Reconfiguration
#5017
camelto2
opened
1 month ago
1
Change code path selection to at run time in LCAOrbitalSet
#5016
ye-luo
closed
1 month ago
1
NaN Values in Gradients Cause Calculation Abortion Using Mixed Precision with GPU Offload
#5015
romanfanta4
opened
1 month ago
2
Fix AFQMC compilation.
#5014
ye-luo
closed
1 month ago
3
SlaterDetBuilder I/O issues
#5013
ye-luo
opened
1 month ago
1
Abort if multideterminant expansion is empty
#5012
prckent
closed
1 month ago
1
Update multi 05292024
#5011
ye-luo
closed
1 month ago
1
Useful walker ids
#5010
PDoakORNL
opened
1 month ago
34
Introduce Queue<PlatformKind::OMPTARGET>
#5009
ye-luo
closed
1 month ago
1
Introduce new set of BLAS wrapper function templates
#5008
ye-luo
closed
1 month ago
2
Revise nightly test scripts and spack setup
#5007
prckent
closed
1 month ago
1
Add documentation and test for eigensolver option.
#5006
markdewing
closed
1 month ago
11
Add converter for determinants coming from a PySCF CAS-CI or CAS-SCF calculation.
#5005
amandadumi
closed
1 month ago
4
Add config build script for ORNL Baseline
#5004
prckent
closed
1 month ago
1
Improve dryrun capabilty
#5003
prckent
closed
1 month ago
1
Fix 4975 via increased tolerance
#5002
prckent
closed
1 month ago
1
Bump requests from 2.31.0 to 2.32.0 in /nexus/sphinx_docs
#5001
dependabot[bot]
closed
1 month ago
1
Adjust MSD functions
#5000
ye-luo
closed
1 month ago
2
Remove vestigial FCIQMC option
#4999
shivupa
closed
1 month ago
1
Ensure check_stats.py exits with error when h5py read fails.
#4998
ye-luo
closed
1 month ago
5
deterministic-diamondC_1x1x1_pp-dmc-estimator-1rdm-4-4 hidden error
#4997
ye-luo
closed
1 month ago
7
Cleaning up tasks of MatrixDelayedUpdateCUDA
#4996
ye-luo
closed
4 weeks ago
0
Fix Traces functionality
#4995
jtkrogel
closed
1 month ago
1
Add build script for Improv at ANL LCRC
#4994
jtkrogel
closed
1 month ago
4
ReferenceDeterminant should only be used at evaluation not preparation.
#4993
ye-luo
closed
1 month ago
1
Multidet wavefunction problems in batched code
#4992
jtkrogel
closed
1 month ago
4
Self-Healing Overlap Estimator
#4991
jtkrogel
closed
1 month ago
9
Split eigenvalue solve from eigenvalue selection and add choice of solvers
#4990
markdewing
closed
1 month ago
4
Introduce AccelBLAS template
#4989
ye-luo
closed
1 month ago
3
Move resource out of delayed update engines into DiracDeterminantBatched
#4988
ye-luo
closed
1 month ago
1
Nexus: Updated PBS job states for Polaris
#4987
kayahans
closed
1 month ago
1
Move psiMinv out of delayed update engines to DiracDeterminantBatched
#4986
ye-luo
closed
1 month ago
3
Nexus: Fix the qdens-radial test
#4985
aannabe
closed
1 month ago
4
Nexus: Print warning for the Nexus user before pwscf rsync
#4984
aannabe
closed
1 month ago
1
Nexus: add ANL LCRC machine Improv
#4983
jtkrogel
closed
1 month ago
2
extend h5 data proxy for std::vector<bool> needed for EDE
#4982
PDoakORNL
closed
1 month ago
1
Fix GCC14-flagged uninitialized use warnings
#4981
prckent
closed
1 month ago
1
Previous
Next