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EXC Only Interface #121

Merged
merged 8 commits into from
May 31, 2024
Merged

EXC Only Interface #121

merged 8 commits into from
May 31, 2024

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wavefunction91
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@wavefunction91 wavefunction91 commented Apr 26, 2024

Adds eval_exc to only evaluate EXC for an input density / functional

David Williams-Young added 8 commits April 26, 2024 12:58
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 wavefunction91 marked this pull request as ready for review May 31, 2024 20:53
@wavefunction91 wavefunction91 merged commit be9ac8d into master May 31, 2024
12 checks passed
@wavefunction91 wavefunction91 deleted the feature/exc_only branch May 31, 2024 22:23
mikovtun added a commit to mikovtun/GauXC that referenced this pull request Jun 3, 2024
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