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Merged
merged 32 commits into from
May 8, 2025
Merged

[Toolchain] 2025-02 version update #6189

merged 32 commits into from
May 8, 2025

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@QuantumMisaka
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@QuantumMisaka QuantumMisaka commented May 5, 2025 •
edited by Critsium-xy
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Reminder

  • Have you linked an issue with this pull request?
  • Have you added adequate unit tests and/or case tests for your pull request?
  • Have you noticed possible changes of behavior below or in the linked issue?
  • Have you explained the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi? (ignore if not applicable)

Linked Issue

What's changed?

  • Update version:
    • OpenBLAS: 0.3.28 -> 0.3.29
    • ScaLAPACK: 2.2.1 -> 2.2.2
    • cereal: master
    • LibComm: master
    • rapidjson: master
  • Update downloading url:
    • OpenBLAS: from github
    • ScaLAPACK: from github
    • FFTW: from official website
  • All downloading from github is going through codeload method (contributor: @kluophysics in Refactor: toolchain fixes for Intel oneapi 2025 for #5518 #6173)
  • Update GCC version check
  • Remove intel-mpich handy scripts
  • Add aocc-aocl and gcc-aocl handy scripts as amd toolchain
  • disable static installation of elpa, fftw and scalapack
  • move install_requirements*.sh system requirements scripts into a optional directory
  • Other change
    • update the default version of Cereal in FindCereal.cmake: 1.3.0 -> 1.3.2
    • update README
    • update a cmake file generation for rapidjson in order to let it be properly found during ABACUS configure.

This modification should both support latest and LTS installation

QuantumMisaka and others added 24 commits May 1, 2025 10:14
@QuantumMisaka
Update:
8a67263 
- all downloading from github change to codeload method (main contributor: Kai Luo)
- add contributor informations
- modify download_url function in tool_kit.sh to support --no-check-certificate option and --no-checksum mode
@QuantumMisaka
update rapidjson cmake finding
483ef26
@QuantumMisaka
update openblas version & url
43ffb93
@QuantumMisaka
updata codeload url/version and elpa flag
b6b8a8f
@QuantumMisaka
update cmake via cp2k-toolchain
46b3325
@QuantumMisaka
update openmpi
6757df5
@QuantumMisaka
update elpa: fix link and add compile options
fd0320b
@QuantumMisaka
hide the requirements scripts
3c31e21
@QuantumMisaka
update scalapack
44fe4ba
@QuantumMisaka
update VERSION
0b02763
@QuantumMisaka
adjust the stage4 scripts
8eafa3e
@QuantumMisaka
update build*.sh
f309232
@QuantumMisaka
update the version of cereal for automatic download
f27b304
@QuantumMisaka
bug fixed
af51899
@QuantumMisaka
fix if-fi in CUDA/HIP
ce64e28
@QuantumMisaka
bug fixed
dd66b62
@QuantumMisaka
remove intel-mpich scripts
bb75f99
@QuantumMisaka
match cp2k toolchain
a5b9948
@QuantumMisaka
add gcc version checking and others
baae62b
@QuantumMisaka
update building scripts
c0c1967
@QuantumMisaka
update more messsage for gcc-ver checking
2a9788b
@QuantumMisaka
disable static installation of fftw
689964d
@QuantumMisaka
rename amd scripts for avoid confusion
d615522
@QuantumMisaka
update fftw downloading url
dc2176a
@QuantumMisaka
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QuantumMisaka commented May 5, 2025 •
edited
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It seems that due to OpenMPI version update, #5982 can be fully fixed in the toolchain of this PR.

Compile and linking tests passed for gnu/oneapi/gcc-aocl/aocc-aocl toolchain for both LTS and latest ABACUS.

README will be update soon, and this toolchain update is recommended to be include in abacus-3.10-LTS package

@QuantumMisaka QuantumMisaka requested a review from Copilot May 5, 2025 08:38
Copilot AI reviewed May 5, 2025
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Pull Request Overview

This PR updates the toolchain documentation for the 2025-02 release by revising version numbers, updating dependency sources, and clarifying usage instructions for various toolchains.

  • Updated dependency versions (e.g., OpenBLAS, ScaLAPACK, Cereal, ELPA) and download URLs.
  • Revised and extended installation instructions for multiple toolchain options including new AMD toolchain scripts.
  • Minor textual corrections in notices and usage messages.
Files not reviewed (18)
  • cmake/FindCereal.cmake: Language not supported
  • toolchain/build_abacus_aocc-aocl.sh: Language not supported
  • toolchain/build_abacus_gnu-aocl.sh: Language not supported
  • toolchain/build_abacus_gnu.sh: Language not supported
  • toolchain/build_abacus_intel.sh: Language not supported
  • toolchain/install_abacus_toolchain.sh: Language not supported
  • toolchain/root_requirements/README: Language not supported
  • toolchain/root_requirements/install_requirements_fedora.sh: Language not supported
  • toolchain/root_requirements/install_requirements_ubuntu.sh: Language not supported
  • toolchain/scripts/VERSION: Language not supported
  • toolchain/scripts/get_openblas_arch.sh: Language not supported
  • toolchain/scripts/stage0/install_cmake.sh: Language not supported
  • toolchain/scripts/stage1/install_openmpi.sh: Language not supported
  • toolchain/scripts/stage2/install_openblas.sh: Language not supported
  • toolchain/scripts/stage3/install_elpa.sh: Language not supported
  • toolchain/scripts/stage3/install_fftw.sh: Language not supported
  • toolchain/scripts/stage3/install_scalapack.sh: Language not supported
  • toolchain/scripts/stage4/install_cereal.sh: Language not supported
Comments suppressed due to low confidence (1)

toolchain/README.md:151

  • The word 'encouter' should be corrected to 'encounter' for improved clarity.
*just re-run *toolchain_\*.sh*, toolchain itself may fix it. If you encouter some problem like file corrupted, you can always remove some package in the interrupted points and re-run the toolchain.*

@QuantumMisaka QuantumMisaka added the Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS label May 6, 2025
mohanchen
mohanchen reviewed May 6, 2025
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@mohanchen mohanchen merged commit 5d0949c into deepmodeling:develop May 8, 2025
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@QuantumMisaka QuantumMisaka deleted the toolchain-codeload branch October 20, 2025 08:39
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@mohanchen mohanchen mohanchen approved these changes

@dyzheng dyzheng Awaiting requested review from dyzheng

@caic99 caic99 Awaiting requested review from caic99

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Error while using AMD AOCC/AOCL to build ABACUS Bug: Build Fail while install with OneAPI 2025.0.0 and some add-on plugins in using toolchain

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