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[WIP] TDDFT gradient
self hosted CI #828: Pull request #312 opened by puzhichen
January 21, 2025 01:43 47m 48s bytedance:feat/tddft-grad-pzc-only
January 21, 2025 01:43 47m 48s
Davidson iterations for tddft on GPU (#305)
self hosted CI #827: Commit 6ea5c6c pushed by sunqm
January 20, 2025 15:13 48m 17s master
January 20, 2025 15:13 48m 17s
More bound checks in numint (#309)
self hosted CI #826: Commit 86ca248 pushed by sunqm
January 20, 2025 15:09 48m 2s master
January 20, 2025 15:09 48m 2s
Davidson iterations for tddft on GPU
self hosted CI #825: Pull request #305 synchronize by puzhichen
January 20, 2025 04:53 1h 14m 59s bytedance:feat/gpudavidson
January 20, 2025 04:53 1h 14m 59s
Bugfix: Hessian CPHF memory footprint for RSH functionals (#311)
self hosted CI #824: Commit 0add455 pushed by wxj6000
January 19, 2025 19:41 47m 48s master
January 19, 2025 19:41 47m 48s
Bugfix: Hessian CPHF memory footprint for RSH functionals
self hosted CI #823: Pull request #311 opened by sunqm
January 19, 2025 15:24 47m 37s sunqm:hessian-memory-use
January 19, 2025 15:24 47m 37s
PBC gaussian density fitting GPU kernels
self hosted CI #822: Pull request #297 synchronize by sunqm
January 18, 2025 00:39 37m 12s sunqm:rsdf
January 18, 2025 00:39 37m 12s
More bound checks in numint
self hosted CI #821: Pull request #309 synchronize by wxj6000
January 17, 2025 21:48 47m 46s grids_bound
January 17, 2025 21:48 47m 46s
More bound checks in numint
self hosted CI #820: Pull request #309 synchronize by wxj6000
January 17, 2025 20:26 35m 39s grids_bound
January 17, 2025 20:26 35m 39s
More bound checks in numint
self hosted CI #819: Pull request #309 opened by wxj6000
January 17, 2025 20:25 18m 8s grids_bound
January 17, 2025 20:25 18m 8s
Davidson iterations for tddft on GPU
self hosted CI #818: Pull request #305 synchronize by puzhichen
January 17, 2025 06:53 48m 28s bytedance:feat/gpudavidson
January 17, 2025 06:53 48m 28s
map and reduce functions for multi-gpu runtime
self hosted CI #817: Pull request #307 opened by sunqm
January 17, 2025 04:07 2h 20m 4s sunqm:multi_gpu
January 17, 2025 04:07 2h 20m 4s
Davidson iterations for tddft on GPU
self hosted CI #816: Pull request #305 synchronize by puzhichen
January 17, 2025 02:28 1h 30m 59s bytedance:feat/gpudavidson
January 17, 2025 02:28 1h 30m 59s
Davidson iterations for tddft on GPU
self hosted CI #815: Pull request #305 synchronize by puzhichen
January 17, 2025 02:22 47m 49s bytedance:feat/gpudavidson
January 17, 2025 02:22 47m 49s
Resolve compatibility issue with pyscf 2.8 (#306)
self hosted CI #814: Commit 1233861 pushed by sunqm
January 16, 2025 23:35 47m 56s master
January 16, 2025 23:35 47m 56s
Analytical PCM 2nd derivative
self hosted CI #813: Pull request #302 synchronize by henryw7
January 16, 2025 22:39 48m 5s bytedance:pcm_hessian_2nd_term
January 16, 2025 22:39 48m 5s
Resolve compatibility issue with pyscf 2.8
self hosted CI #812: Pull request #306 synchronize by wxj6000
January 16, 2025 17:49 48m 0s pyscf28
January 16, 2025 17:49 48m 0s
Resolve compatibility issue with pyscf 2.8
self hosted CI #811: Pull request #306 synchronize by wxj6000
January 16, 2025 08:35 1h 33m 30s pyscf28
January 16, 2025 08:35 1h 33m 30s
Resolve compatibility issue with pyscf 2.8
self hosted CI #810: Pull request #306 opened by wxj6000
January 16, 2025 08:33 47m 42s pyscf28
January 16, 2025 08:33 47m 42s
Davidson iterations for tddft on GPU
self hosted CI #809: Pull request #305 opened by puzhichen
January 16, 2025 03:07 2h 59m 23s bytedance:feat/gpudavidson
January 16, 2025 03:07 2h 59m 23s
Analytical PCM 2nd derivative
self hosted CI #808: Pull request #302 synchronize by henryw7
January 15, 2025 00:35 48m 16s bytedance:pcm_hessian_2nd_term
January 15, 2025 00:35 48m 16s
Analytical PCM 2nd derivative
self hosted CI #807: Pull request #302 synchronize by henryw7
January 14, 2025 22:55 47m 57s bytedance:pcm_hessian_2nd_term
January 14, 2025 22:55 47m 57s
Analytical PCM 2nd derivative
self hosted CI #805: Pull request #302 opened by henryw7
January 10, 2025 00:16 48m 48s bytedance:pcm_hessian_2nd_term
January 10, 2025 00:16 48m 48s
Analytical PCM righthand side of CPHF, analytic derivative of V_ia(q)…
self hosted CI #804: Commit 9b694fa pushed by wxj6000
January 9, 2025 07:09 48m 43s master
January 9, 2025 07:09 48m 43s