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Feature: make force and stress of sDFT support GPU #5487

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Merged
merged 9 commits into from
Nov 15, 2024
Merged

Feature: make force and stress of sDFT support GPU #5487

merged 9 commits into from
Nov 15, 2024

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@Qianruipku
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@Qianruipku Qianruipku commented Nov 14, 2024 •
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  1. make force and stress of sDFT support GPU
  2. refactor stress_nl, stress_kin, force_nl to make sDFT and KSDFT a unified framework.
  3. make GPU support band parallel calculations
  4. Add integrate tests for sDFT-GPU

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Fix #4314 and #5296. They can be closed.

@Qianruipku Qianruipku added the GPU & DCU & HPC GPU and DCU and HPC related any issues label Nov 14, 2024
mohanchen
mohanchen reviewed Nov 14, 2024
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@mohanchen mohanchen merged commit f2e91bd into deepmodeling:develop Nov 15, 2024
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@dyzheng dyzheng mentioned this pull request Nov 27, 2024
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Fisherd99 pushed a commit to Fisherd99/abacus-BSE that referenced this pull request Mar 31, 2025
@Qianruipku @Fisherd99
Feature: make force and stress of sDFT support GPU (deepmodeling#5487)
a952197 
* refactor force in sdft

* refactor stress in sDFT

* make stress_ekin GPU

* finish sdft GPU

* fix compile

* add annotations

* fix bug of stress and force

* modify
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@mohanchen mohanchen mohanchen approved these changes

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The stress and force programs of SDFT and KSDFT can be unified.

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@Qianruipku @mohanchen