Toolchain 202503 Version Update

[QuantumMisaka]

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?

Linked Issue

Fix #6513

Unit Tests and/or Case Tests for my changes

• One can directly run toolchain_gnu.sh as a case test.

What's changed?

Toolchain 202503 version update

This PR introduces a comprehensive refactoring of the ABACUS toolchain installation system, transforming a single 890-line script into a clean, modular architecture with 7 specialized components.

🏗️ Architecture Improvements

• Modular Design: Split monolithic install_abacus_toolchain.sh (890 lines) into focused modules:

  • config_manager.sh - Centralized configuration management
  • config_validator.sh - Comprehensive validation logic
  • package_manager.sh - Installation workflow control
  • error_handler.sh - Unified error handling and stack traces
  • user_interface.sh - Enhanced user experience
  • version_helper.sh & version_loader.sh - Version management system

• Code Reduction: Main script install_abacus_toolchain_new.sh reduced to 178 lines (80% reduction) while maintaining 100% functionality coverage, and install_abacus_toolchain.sh is deprecated now and will be removed in the next version of toolchain.

🚀 Feature Enhancements

Enhanced Pre-defined Toolchain Running Scripts: Now toolchain*.sh are totally refined, and one can either edit these toolchain files or add options in toolchain*.sh calling command to use toolchain in your personal way.

Enhanced Parameter Support: Now one can use --package-version to switch the main/alt version of package installed via toolchain, which support the following command:

# one by one
bash toolchain_gnu.sh --package-version openmpi:alt --package-version cmake:alt
# all in one
bash toolchian_gnu.sh  --package-version openmpi:alt cmake:alt

Also, all version of dependent packages are update, and most of them have main/alt option in a double-version management system.

Package	Version (main/alt)	Purpose	License	Default
Build Tools
CMake	3.31.7 / 3.30.5	Build system	BSD-3-Clause	Install
GCC	13.2.0 / 11.4.0	C/C++ compiler	GPL-3.0-or-later WITH GCC-exception-3.1	Install
MPI Libraries
OpenMPI	5.0.8 / 4.1.6	MPI implementation	BSD-3-Clause-Open-MPI	Install
MPICH	4.3.1 / 4.1.0	Alternative MPI	mpich2 (BSD-like)	Alternative
Math Libraries
OpenBLAS	0.3.30 / 0.3.27	Linear algebra	BSD-3-Clause	Install
ScaLAPACK	2.2.2 / 2.2.1	Parallel linear algebra	BSD-3-Clause	Install
Scientific Libraries
FFTW	3.3.10 / 3.3.10	Fast Fourier Transform	GPL-2.0-or-later	Install
LibXC	7.0.0 / 6.2.2	Exchange-correlation	MPL-2.0	Install
ELPA	2025.06.001 / 2024.05.001	Eigenvalue solver	LGPL-3.0-only	Install
Advanced Features
Cereal	master	C++ Serialization	BSD	Install
RapidJSON	master	JSON parsing	MIT	Install
LibRI	master	EXX calculations	GPL-3.0	Install
LibComm	master	EXX calculations	GPL-3.0	Install
LibTorch	2.1.2 / 1.12.1	MLALGO support	BSD-3-Clause	Optional
LibNPY	1.0.1 / 1.0.1	NumPy I/O	MIT	Optional
NEP	main	Neural network potential	MIT	Optional

NEP support added: cherry-pick NEP contribution by @MoseyQAQ and merge it into refractored toolchain.

Enable LibRI/LibComm installation in default: ABACUS EXX made simple !

User Interface Improvements
Huge UI update: Now we have a better and even fancy UI during running the toolchain

[INFO] 🔍 MPI detected, defaulting to MPICH configuration
[INFO] ⚙️ Configuring MPI mode: openmpi
[INFO] 🧮 Configuring Math mode: openblas

════════════════════════════════════════════════════════════════════════════════

                         ABACUS Toolchain Installation
                          DFT Calculation Made Simple
                                 Version 2025.3

════════════════════════════════════════════════════════════════════════════════

Current Version Configuration:
=============================
Global Strategy: main

Package-specific settings:
  cmake       : main
  openmpi     : main
  openblas    : main
  elpa        : main
  libxc       : main
  scalapack   : main
  libtorch    : main


────────────────────────────────────────────────────────────
[*] Installation Configuration Summary
────────────────────────────────────────────────────────────

🖥️  System Information:
   ├─ OS: Linux x86_64
   ├─ Kernel: 6.6.87.2-microsoft-standard-WSL2
   ├─ glibc: 2.35
   ├─ CPU Cores: 32
   ├─ Memory: 31GB
   └─ GPU: NVIDIA GeForce RTX 2070 SUPER

⚙️  Build Configuration:
   ├─ MPI Mode:       openmpi
   ├─ Math Mode:      openblas
   ├─ Target CPU:     native
   ├─ GPU Version:    no
   └─ Parallel Jobs:  32

📦 Package Configuration:
   ├─ 🔗 gcc:          system
   ├─ 🔗 cmake:        system
   ├─ 🔗 openmpi:      system
   ├─ 🔗 openblas:     system
   ├─ 🔗 fftw:         system
   ├─ 🔗 libxc:        system
   ├─ 🔗 scalapack:    system
   ├─ 🔗 elpa:         system
   ├─ 🔗 cereal:       system
   ├─ 🔗 rapidjson:    system
   ├─ 🔗 libri:        system
   ├─ 🔗 libcomm:      system
   └─ Configuration complete

🔗 System packages to be used:
   [+] gcc
   [+] cmake
   [+] openmpi
   [+] openblas
   [+] fftw
   [+] libxc
   [+] scalapack
   [+] elpa
   [+] cereal
   [+] rapidjson
   [+] libri
   [+] libcomm



────────────────────────────────────────────────────────────
[*] System Validation
────────────────────────────────────────────────────────────

Running configuration validation...
INFO: System CMake validated: version 3.31.7 (>= 3.16 required)
INFO: System GCC toolchain validated: version 12.3.0 (>= 5.x required)
✓ Configuration validation passed with no issues.
[OK] System validation completed successfully

────────────────────────────────────────────────────────────
[*] Preparing Installation Environment
────────────────────────────────────────────────────────────

[INFO] Creating installation directories...
[INFO] Generating setup configuration...
[INFO] Compiling with 32 processes for target native
[INFO] Writing toolchain configuration...

────────────────────────────────────────────────────────────
[*] Starting Package Installation
────────────────────────────────────────────────────────────

[INFO] Initializing build environment...

────────────────────────────────────────────────────────────
[*] Stage 0: Build Tools & Compilers
────────────────────────────────────────────────────────────
...

And throughout this UI, one may find that toolchain have more checking and output for users:

• Enhanced error reporting: Detailed GCC version checks with solution guidance
• System information: glibc version detection and system summary
• Smart version display: Intelligent VERSION file discovery
• Cmake and GCC checking: CMake ≥3.16 and GCC ≥ 5.0 requirement enforcement with detailed error messages

🔒 Reliability & Compatibility

• 100% Backward Compatibility: All existing command-line options and workflows preserved
• Comprehensive Testing: Multi-round integration testing with various toolchain configurations
• Error Handling: Unified error reporting with detailed stack traces and recovery suggestions
• Code Quality: Consistent formatting, syntax error elimination, and unused code removal

📚 Documentation & Maintenance

Toolchain README also have a huge update, and one can get more information from it.

Now, adding a package to toolchain is also become much easier, in which developers are not needed to directly edit the main running script.

🔗 Bug Fixed

• Fix bug when --pack-run cannot fully installed GCC package with patches which lead to the related offline installation failed ( raised by @OutisLi )
• Fix bug when --pack-run cannot proceed when --with-gcc=installed and running get_openblas_arch.sh ( raised by @LiuXiaohui123321 )
• Fix any bug related to --with-PKG=system ( thanks to @ZhouXY-PKU )
• Disable active $MKLROOT finding and setting default math-mode to OpenBLAS ( raised by @OutisLi )
• Fix wrong LibXC sha256 for version 6.2.2 ( raised by @Chentao168 )

⚙️ Something not done yet

• Auto generation of build_abacus.sh via toolchain running setting
• Auto installation/detection of DeePMD library package
• Fix problem when using OneAPI>2025.1 for ELPA.
• Unify the downloading URL management
• More user-friendly toolchain setting file

[QuantumMisaka]

This version update will be suited for LTS after cherry-pick #6271 #6566

[mohanchen]

some conflicts need to be resolved @QuantumMisaka

[QuantumMisaka]

some conflicts need to be resolved @QuantumMisaka

Resolved, Thanks!

[ZhouXY-PKU]

Thanks for your contribution!
(More tests are needed to be done and auto-generation of build.sh may get supported in the future)

[mohanchen]

LGTM