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wavefunction91
GauXC
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fxc contraction: GKS (noncollinear) for LDA
Build and Test - Compiler Zoo
#448:
Pull request
#232
opened by
susilehtola
30d 0h 3m 29s
susilehtola:gks-fxc-lda
susilehtola:gks-fxc-lda
30d 0h 3m 29s
View #232
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fxc contraction: Laplacian-dependent meta-GGAs (RKS and UKS)
Build and Test - Compiler Zoo
#447:
Pull request
#231
opened by
susilehtola
30d 0h 3m 31s
susilehtola:fxc-laplacian
susilehtola:fxc-laplacian
30d 0h 3m 31s
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XC nuclear Hessian: basis, moving-grid and partition-weight classes
Build and Test - Compiler Zoo
#446:
Pull request
#230
opened by
susilehtola
30d 0h 3m 32s
susilehtola:exc-hess
susilehtola:exc-hess
30d 0h 3m 32s
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Fixes issue 225 by explicit symmetrization of density matrices
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#445:
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#226
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30d 0h 1m 43s
susilehtola:fix_issue_225
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2m 12s
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Implement UKS nuclear gradients for Laplacian-dependent meta-GGAs
Build and Test - Compiler Zoo
#444:
Pull request
#229
opened by
susilehtola
30d 0h 6m 6s
susilehtola:uks-laplacian-mgga-exc-grad
susilehtola:uks-laplacian-mgga-exc-grad
30d 0h 6m 6s
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Fix per-atom error in the Laplacian meta-GGA nuclear gradient
Build and Test - Compiler Zoo
#443:
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#228
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susilehtola
30d 0h 3m 28s
susilehtola:fix-laplacian-mgga-exc-grad
susilehtola:fix-laplacian-mgga-exc-grad
30d 0h 3m 28s
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Fixes issue 225 by explicit symmetrization of density matrices
Build and Test - Compiler Zoo
#442:
Pull request
#226
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susilehtola
48m 39s
susilehtola:fix_issue_225
susilehtola:fix_issue_225
48m 39s
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[SYCL] Support for SYCL port in parity with CUDA
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abagusetty:sycl_oneccl
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[SYCL] Support for SYCL port in parity with CUDA
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48m 34s
abagusetty:sycl_oneccl
abagusetty:sycl_oneccl
48m 34s
View #224
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[SYCL] Support for SYCL port in parity with CUDA
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1m 48s
abagusetty:sycl_oneccl
abagusetty:sycl_oneccl
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View #224
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[SYCL] Support for SYCL port in parity with CUDA
Build and Test - Compiler Zoo
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50m 42s
abagusetty:sycl_oneccl
abagusetty:sycl_oneccl
50m 42s
View #224
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[SYCL] Support for SYCL port in parity with CUDA
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48m 44s
abagusetty:sycl_oneccl
abagusetty:sycl_oneccl
48m 44s
View #224
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[SYCL] Support for SYCL port in parity with CUDA
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1m 47s
abagusetty:sycl_oneccl
abagusetty:sycl_oneccl
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[SYCL] Support for SYCL port in parity with CUDA
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2m 23s
abagusetty:sycl_oneccl
abagusetty:sycl_oneccl
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[SYCL] Support for SYCL port in parity with CUDA
Build and Test - SYCL CPU
#1:
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2m 14s
abagusetty:sycl_oneccl
abagusetty:sycl_oneccl
2m 14s
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[SYCL] Support for SYCL port in parity with CUDA
Build and Test - Compiler Zoo
#438:
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48m 42s
abagusetty:sycl_oneccl
abagusetty:sycl_oneccl
48m 42s
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1m 36s
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Align CUDA sources with C++17
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#437:
Pull request
#223
opened by
JensWehner
48m 31s
JensWehner:cuda_std17
JensWehner:cuda_std17
48m 31s
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Fix OneDFT gradient task ordering and MPI distribution
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#436:
Pull request
#222
opened by
DCM-Uni-Paderborn
30d 0h 3m 31s
DCM-Uni-Paderborn:fix-onedft-gradient-task-order
DCM-Uni-Paderborn:fix-onedft-gradient-task-order
30d 0h 3m 31s
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Restore HIP feature parity with CUDA; make hipify.sh maintainable
Build and Test - Compiler Zoo
#435:
Pull request
#221
opened by
susilehtola
30d 0h 1m 24s
susilehtola:hip_restore_parity
susilehtola:hip_restore_parity
30d 0h 1m 24s
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Add missing default return values in some helper functions
Build and Test - Compiler Zoo
#434:
Pull request
#220
opened by
franzpoeschel
30d 0h 0m 7s
franzpoeschel:add-missing-returns
franzpoeschel:add-missing-returns
30d 0h 0m 7s
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Add OrbitalEvaluator and Gaussian cube writer utility
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#200
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48m 23s
ConradJohnston:feature/cojoh/orbital-evaluator-and-cube
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48m 23s
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copilot/fix-macos-build-and-test
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