Refactor ShellBatched Integrators #127
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mikovtun
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wavefunction91
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commit 62ac01fab0767f13a7424bcea8a940c92e3aa7e2 Author: David Williams-Young <[email protected]> Date: Fri May 31 13:36:46 2024 -0700 Fix EXC-only path for host integrators, UTs pass commit 57f305c39ca4c858d5050c5dfc32c3b1ffab2e82 Merge: 1c844b4 92bbbe2 Author: David Williams-Young <[email protected]> Date: Fri May 31 12:28:27 2024 -0700 Merge branch 'master' into merge_master commit 92bbbe2 Author: David Williams-Young <[email protected]> Date: Fri May 31 10:50:04 2024 -0700 actions/checkout@v3 -> actions/checkout@v4 (#131) Bump actions/checkout version to quiet GHA warnings commit b61ee7a Author: mikovtun <[email protected]> Date: Fri May 31 10:21:21 2024 -0700 Spellcheck Error Messages (#129) * Fixed spelling in error messages and homogenized capitalization * Update include/gauxc/load_balancer.hpp Co-authored-by: David Williams-Young <[email protected]> --------- Co-authored-by: David Williams-Young <[email protected]> commit 905c36a Author: Ajay Panyala <[email protected]> Date: Fri May 31 09:07:08 2024 -0700 cutlass requires cuda CC >= 8.0 (#130) commit b9c2161 Author: David Williams-Young <[email protected]> Date: Tue May 21 15:13:43 2024 -0700 Refactor ShellBatched Integrators (#127) * Refactor of RKS/UKS/GKS Host drivers to reduce code replication + various QoL * ShellBatched Refactor - Host compiles and tests, device untested * Fix new ShellBatched for Device, add additional std::future::get to proagate exceptions * Update copyright year on old files, shellbatched -> shell_batched * document why the extra std::future::get is there commit 6a8f4bf Author: David Williams-Young <[email protected]> Date: Wed May 8 09:32:51 2024 -0700 Add Runtime Environment Query Functions (#126) * Add runtime environment query functions * Update gauxc_config.hpp.in commit cf6b85c Author: Ajay Panyala <[email protected]> Date: Tue May 7 09:48:17 2024 -0700 install nccl module file commit 3e44fcc Author: David Williams-Young <[email protected]> Date: Mon May 6 16:01:48 2024 -0700 Make CUTLASS a build-only dependency
wavefunction91
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* Add RKS EXC-only integrator interface + UTs * Add UKS/GKS EXC-only interfaces * Make EXC-only path through GPU code work * Explicitly disable UKS/GKS EXC only * Update EXC Only with `master`: Squashed commit of the following: commit 62ac01fab0767f13a7424bcea8a940c92e3aa7e2 Author: David Williams-Young <[email protected]> Date: Fri May 31 13:36:46 2024 -0700 Fix EXC-only path for host integrators, UTs pass commit 57f305c39ca4c858d5050c5dfc32c3b1ffab2e82 Merge: 1c844b4 92bbbe2 Author: David Williams-Young <[email protected]> Date: Fri May 31 12:28:27 2024 -0700 Merge branch 'master' into merge_master commit 92bbbe2 Author: David Williams-Young <[email protected]> Date: Fri May 31 10:50:04 2024 -0700 actions/checkout@v3 -> actions/checkout@v4 (#131) Bump actions/checkout version to quiet GHA warnings commit b61ee7a Author: mikovtun <[email protected]> Date: Fri May 31 10:21:21 2024 -0700 Spellcheck Error Messages (#129) * Fixed spelling in error messages and homogenized capitalization * Update include/gauxc/load_balancer.hpp Co-authored-by: David Williams-Young <[email protected]> --------- Co-authored-by: David Williams-Young <[email protected]> commit 905c36a Author: Ajay Panyala <[email protected]> Date: Fri May 31 09:07:08 2024 -0700 cutlass requires cuda CC >= 8.0 (#130) commit b9c2161 Author: David Williams-Young <[email protected]> Date: Tue May 21 15:13:43 2024 -0700 Refactor ShellBatched Integrators (#127) * Refactor of RKS/UKS/GKS Host drivers to reduce code replication + various QoL * ShellBatched Refactor - Host compiles and tests, device untested * Fix new ShellBatched for Device, add additional std::future::get to proagate exceptions * Update copyright year on old files, shellbatched -> shell_batched * document why the extra std::future::get is there commit 6a8f4bf Author: David Williams-Young <[email protected]> Date: Wed May 8 09:32:51 2024 -0700 Add Runtime Environment Query Functions (#126) * Add runtime environment query functions * Update gauxc_config.hpp.in commit cf6b85c Author: Ajay Panyala <[email protected]> Date: Tue May 7 09:48:17 2024 -0700 install nccl module file commit 3e44fcc Author: David Williams-Young <[email protected]> Date: Mon May 6 16:01:48 2024 -0700 Make CUTLASS a build-only dependency * Add missing file * Remove old shellbatched file
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Refactor the ShellBatched integrator to be independent of underlying incore integrator. This makes ShellBatched accessible from the host (as will serve as the starting point for distributed memory P/VXC data structures) as well as the existing device implementation.