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Merged
merged 68 commits into from
Jun 27, 2025
Merged

new gint module (This is a big PR that replaces old integral codes) #6296

merged 68 commits into from
Jun 27, 2025

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@dzzz2001 dzzz2001 commented Jun 16, 2025 •
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What's changed?

  • Rewrite the framework code for gint module. This PR is a continuation of PR Perf: modify openmp strategy in module_gint #5898, primarily updating the GPU-related code.
  • The new gint module code now also supports GPU acceleration for meta-GGA related functions
  • After the update, the new gint module code is compiled by default. However, the old gint module code has not been removed yet. If you prefer to use the more stable old code, you can set -DOLD_GINT=1 during CMake compilation.

@mohanchen mohanchen added Features Needed The features are indeed needed, and developers should have sophisticated knowledge Refactor Refactor ABACUS codes GPU & DCU & HPC GPU and DCU and HPC related any issues Performance Issues related to fail running ABACUS The Absolute Zero Reduce the "entropy" of the code to 0 DFT+U Issues related to DFT plus U function Useful Information Useful information for others to learn/study labels Jun 21, 2025
@mohanchen mohanchen changed the title new gint module new gint module (This is a big PR that replaces old integral codes) Jun 21, 2025
@dzzz2001 dzzz2001 marked this pull request as ready for review June 26, 2025 08:30
@mohanchen mohanchen merged commit 96730e8 into deepmodeling:develop Jun 27, 2025
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@dzzz2001 dzzz2001 mentioned this pull request Jul 3, 2025
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DFT+U Issues related to DFT plus U function Features Needed The features are indeed needed, and developers should have sophisticated knowledge GPU & DCU & HPC GPU and DCU and HPC related any issues Performance Issues related to fail running ABACUS Refactor Refactor ABACUS codes The Absolute Zero Reduce the "entropy" of the code to 0 Useful Information Useful information for others to learn/study

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