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Compile & CICD & Docs & DependenciesIssues related to compiling ABACUSIssues related to compiling ABACUS
Description
Background
The latest toolchain version now is still toolchain 202502, which is stable but not newest. For incorporate both compatible scheme and high-performance scheme, toolchain need to show more flexibility. Also, there're some bug reported from community for toolchain, including:
- gcc installation online/offline
- Redundant gen-arch by OpenBLAS when in --pack-run mode
- Toolchain will actively detect $MKLROOT even in gcc-toolchain and amd-toolchain
- Libxc sha256 is wrong
For user-friendly and developer-friendly, there are also some important points:
- Main scripts
install_abacus_toolchain.shis too long to maintain by community. - README need update
- Need a user-friendly input file (like JSON) for editing, also for managing global variables
Describe the solution you'd like
For software version:
- Update default ELPA to 2025.06.001
- Update default OpenMPI to 5.0.8
- Update default OpenBLAS to 0.3.30
- Update LibRI to master
- (Maybe) leave more information of some lower version of this package for users to choose.
For user & developer friendly:
- Use JSON format for user to editing installation scheme
- Merge
toolchain_*.shin to one, which read setting from the JSON file - Generate "build*.sh" after using
- Support both "LTS" and "develop" branch
- Update README
Bug in fix plan:
- wrong Libxc sha256
- Over-Actively detect $MKLROOT
- --pack-run mode problem
Task list only for developers
- Notice possible changes of behavior
- Explain the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi
Notice Possible Changes of Behavior (Reminder only for developers)
ELPA installation will fail when using Intel-OneAPI 2025.1+
I have no idea to fix the problem now.
Notice any changes of core modules (Reminder only for developers)
No response
Notice Possible Changes of Core Modules (Reminder only for developers)
No response
Additional Context
The change plan is too big to finish in one update, so toolchain 202503 may only implement part of this plan.
Task list for Issue attackers (only for developers)
- Review and understand the proposed feature and its importance.
- Research on the existing solutions and relevant research articles/resources.
- Discuss with the team to evaluate the feasibility of implementing the feature.
- Create a design document outlining the proposed solution and implementation details.
- Get feedback from the team on the design document.
- Develop the feature following the agreed design.
- Write unit tests and integration tests for the feature.
- Update the documentation to include the new feature.
- Perform code review and address any issues.
- Merge the feature into the main branch.
- Monitor for any issues or bugs reported by users after the feature is released.
- Address any issues or bugs reported by users and continuously improve the feature.
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Compile & CICD & Docs & DependenciesIssues related to compiling ABACUSIssues related to compiling ABACUS