Toolchain 202601 (#7310)

* feat: 分析toolchain目录功能

Co-authored-by: traeagent <traeagent@users.noreply.github.com>

* feat: 分析toolchain目录功能

Co-authored-by: traeagent <traeagent@users.noreply.github.com>

* chore(toolchain): remove legacy installer entrypoint

* docs(toolchain): spec cuda version in dashboard

* feat(toolchain): show cuda version in summary

* docs(toolchain): spec gcc cuda compat warning

* feat(toolchain): warn on gcc>=14 with cuda<13

* remove useless coding docs

* fix(toolchain):  shorten the commit version of LibRI, LibComm, cereal and rapidjson in installation

* docs(toolchain): add Gitee mirror for toolchain packages for CN network

---------

Co-authored-by: traeagent <traeagent@users.noreply.github.com>

Author: QuantumMisaka

.github/workflows/toolchain_quick.yaml

@@ -3,13 +3,13 @@ on:
   pull_request:
     paths:
       - toolchain/**
-      - .github/workflows/toolchain_quick.yml
+      - .github/workflows/toolchain_quick.yaml
   push:
     branches:
       - develop
     paths:
       - toolchain/**
-      - .github/workflows/toolchain_quick.yml
+      - .github/workflows/toolchain_quick.yaml
   workflow_dispatch:
 jobs:
   lint-and-sanity:
@@ -43,7 +43,7 @@ jobs:
           shellcheck --version
           find toolchain -type f -name '*.sh' -print0 | xargs -0 -n1 shellcheck -x || true
 
-  dry-run-matrix:
+  pack-run-matrix:
     runs-on: ubuntu-latest
     strategy:
       fail-fast: false
@@ -56,27 +56,26 @@ jobs:
         run: |
           sudo apt-get update
           sudo apt-get install -y dos2unix
-      - name: Dry run
+      - name: Pack run
         run: |
           set -euo pipefail
           cd toolchain
           rm -rf build install
           find . -type f -name '*.sh' -exec chmod +x {} +
           if [ "${{ matrix.variant }}" = "gnu" ]; then
-            ./toolchain_gnu.sh --dry-run --skip-system-checks
+            ./toolchain_gnu.sh --pack-run --skip-system-checks
           elif [ "${{ matrix.variant }}" = "intel" ]; then
-            ./toolchain_intel.sh --dry-run --skip-system-checks
+            ./toolchain_intel.sh --pack-run --skip-system-checks
           elif [ "${{ matrix.variant }}" = "cuda" ]; then
-            ./toolchain_gnu.sh --dry-run --skip-system-checks --enable-cuda --gpu-ver 70
+            ./toolchain_gnu.sh --pack-run --skip-system-checks --enable-cuda --gpu-ver 70
           fi
       - name: Upload setup
         if: always()
         uses: actions/upload-artifact@v7
         with:
-          name: toolchain-${{ matrix.variant }}-dryrun
+          name: toolchain-${{ matrix.variant }}-packrun
           path: |
             toolchain/install/setup
             toolchain/compile.log
             toolchain/compile.err
           if-no-files-found: ignore
-

docs/advanced/install.md

@@ -58,7 +58,7 @@ cmake -B build -DDeePMD_DIR=/dir_to_deepmd-kit -DTorch_DIR=/dir_to_pytorch
 ## Build with NEP
 This interface enables running MD simulations with the NEP model. It requires the [NEP_CPU](https://github.com/brucefan1983/NEP_CPU) library, which can be easily installed using toolchain as shown below:
 ```bash
-./install_abacus_toolchain.sh --with-nep=install
+./install_abacus_toolchain_new.sh --with-nep=install
 ```
 
 To build ABACUS:

toolchain/README.md

@@ -1,6 +1,6 @@
 # ABACUS Toolchain
 
-[![Version](https://img.shields.io/badge/version-2025.3-blue.svg)](https://github.com/deepmodeling/abacus-develop/tree/develop/toolchain)
+[![Version](https://img.shields.io/badge/version-2026.1-blue.svg)](https://github.com/deepmodeling/abacus-develop/tree/develop/toolchain)
 [![License](https://img.shields.io/badge/license-GPL--compatible-green.svg)](#license)
 [![Platform](https://img.shields.io/badge/platform-Linux-lightgrey.svg)]()
 
@@ -139,12 +139,23 @@ For air-gapped systems or unreliable internet:
 # 1. Create build directory and download packages
 mkdir build
 # Download required packages to build/ directory with proper naming
-# e.g., fftw-3.3.10.tar.gz, openmpi-5.0.8.tar.bz2
+# e.g., fftw-3.3.11.tar.gz, openmpi-5.0.10.tar.bz2
 
 # 2. Run toolchain (will detect local packages)
 ./toolchain_gnu.sh
 ```
 
+The downloading process can be facilitated via `./toolchain_gnu.sh --pack-run`.
+
+Also, for users in China, we provide a Gitee mirror repository with pre-downloaded packages:
+```bash
+# Clone the Gitee repository in toolchain directory
+git clone https://gitee.com/jamesmisaka/abacus_toolchain_build.git
+# Move packages to build directory
+mv abacus_toolchain_build/* build/
+# Then run toolchain normally
+```
+
 ### Hybrid Installation
 
 Mix online and offline packages as needed - the toolchain automatically detects locally available packages and downloads missing ones.
@@ -178,20 +189,20 @@ Mix online and offline packages as needed - the toolchain automatically detects
 | 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 |
+| OpenMPI | 5.0.10 / 4.1.8 | MPI implementation | BSD-3-Clause-Open-MPI | Install |
+| MPICH | 5.0.1 / 4.3.2 | 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 |
+| OpenBLAS | 0.3.33 / 0.3.30 | Linear algebra | BSD-3-Clause | Install |
+| ScaLAPACK | 2.2.3 / 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 |
+| FFTW | 3.3.11 / 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 |
+| ELPA | 2026.02.001 / 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 |
+| Cereal | pinned commit | C++ Serialization | BSD | Install |
+| RapidJSON | pinned commit | JSON parsing | MIT | Install |
+| LibRI | pinned commit | EXX calculations | GPL-3.0 | Install |
+| LibComm | pinned commit | 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 | Neuroevolution potential | MIT | Optional |
@@ -226,11 +237,11 @@ One can also manually edit the `toolchain_gnu.sh` for selecting specific version
 # Refer to scripts/package_versions.sh for specific version numbers
 
 CMAKE_VERSION="main"        # main=3.31.7, alt=3.30.5
-OPENMPI_VERSION="main"      # main=5.0.8, alt=4.1.6
-OPENBLAS_VERSION="main"     # main=0.3.30, alt=0.3.27
-ELPA_VERSION="main"         # main=2025.06.001, alt=2024.05.001
+OPENMPI_VERSION="main"      # main=5.0.10, alt=4.1.8
+OPENBLAS_VERSION="main"     # main=0.3.33, alt=0.3.30
+ELPA_VERSION="main"         # main=2026.02.001, alt=2024.05.001
 LIBXC_VERSION="main"        # main=7.0.0, alt=6.2.2
-SCALAPACK_VERSION="main"    # main=2.2.2, alt=2.2.1
+SCALAPACK_VERSION="main"    # main=2.2.3, alt=2.2.1
 # Optional Libraries
 LIBTORCH_VERSION="main"     # main=2.1.2, alt=1.12.1 (use alt for older GLIBC)
 ```
@@ -467,19 +478,6 @@ NPROCS_OVERWRITE=4 ./toolchain_gnu.sh --with-gcc --with-openmpi
 - **CI/CD environments**: Match container resource limits
 - **Debugging**: Use single-core compilation for clearer error messages
 
-### Legacy Script Options
-
-The deprecated `install_abacus_toolchain.sh` supports additional options:
-
-| Option | Description | Availability |
-|--------|-------------|--------------|
-| `--dry-run` | Test configuration without installation | ✅ New & Legacy |
-| `--pack-run` | Download packages without building | ✅ New & Legacy |
-| `--no-check-certificate` | Skip SSL certificate verification | ⚠️ Legacy only (use `DOWNLOAD_CERT_POLICY=skip`) |
-| `-j N` | Limit parallel compilation processes | ⚠️ Legacy only (use `NPROCS_OVERWRITE=N`) |
-
-> **Migration Note**: The new toolchain system (`toolchain_*.sh` scripts) is recommended over the legacy `install_abacus_toolchain.sh`. Legacy options like `--no-check-certificate` and `-j N` are replaced by environment variables `DOWNLOAD_CERT_POLICY` and `NPROCS_OVERWRITE` respectively.
-
 ### Environment Management
 
 The toolchain generates several setup files:
@@ -509,15 +507,14 @@ scripts/
 | File | Purpose |
 |------|---------|
 | `install_abacus_toolchain_new.sh` | Main orchestration script (new version) |
-| `install_abacus_toolchain.sh` | Legacy main script (deprecated) |
 | `toolchain_*.sh` | Frontend scripts for specific toolchains |
 | `scripts/lib/config_manager.sh` | Configuration management |
 | `scripts/lib/package_manager.sh` | Package installation logic |
 | `scripts/lib/user_interface.sh` | User interaction and output |
 | `scripts/common_vars.sh` | Shared variables and defaults |
 | `scripts/tool_kit.sh` | Utility functions and macros |
 | `scripts/parse_if.py` | Parser for IF_XYZ constructs |
-| `checksums.sha256` | Pre-calculated SHA256 checksums for packages |
+| `install/<pkg>/install_successful` | Per-package install lock/checksum file generated by `write_checksums` |
 
 ### Script Structure Details
 

toolchain/build_abacus_aocc-aocl.sh

@@ -22,16 +22,15 @@ BUILD_DIR=build_abacus_aocc_aocl
 rm -rf $BUILD_DIR
 
 PREFIX=$ABACUS_DIR
-ELPA=$INSTALL_DIR/elpa-2025.06.001/cpu
-# ELPA=$INSTALL_DIR/elpa-2025.06.001/nvidia # for elpa-gpu
-CEREAL=$INSTALL_DIR/cereal-master/include/cereal
-LIBXC=$INSTALL_DIR/libxc-7.0.0
-RAPIDJSON=$INSTALL_DIR/rapidjson-master
+ELPA=${ELPA_ROOT}
+CEREAL=${CEREAL_ROOT}/include
+LIBXC=${LIBXC_ROOT}
+RAPIDJSON=${RAPIDJSON_ROOT}
 LAPACK=$AOCLhome/lib
 SCALAPACK=$AOCLhome/lib
 FFTW3=$AOCLhome
-LIBRI=$INSTALL_DIR/LibRI-master
-LIBCOMM=$INSTALL_DIR/LibComm-master
+LIBRI=${LIBRI_ROOT}
+LIBCOMM=${LIBCOMM_ROOT}
 USE_CUDA=OFF  # set ON to enable gpu-abacus
 # NEP_DIR=$INSTALL_DIR/NEP_CPU-main
 # LIBTORCH=$INSTALL_DIR/libtorch-2.1.2/share/cmake/Torch
@@ -83,4 +82,4 @@ cat << EOF
 Done!
 To use the installed ABACUS version
 You need to source ${TOOL}/abacus_env.sh first !
-EOF
+EOF

toolchain/build_abacus_gcc-aocl.sh

@@ -22,16 +22,15 @@ BUILD_DIR=build_abacus_gcc_aocl
 rm -rf $BUILD_DIR
 
 PREFIX=$ABACUS_DIR
-ELPA=$INSTALL_DIR/elpa-2025.06.001/cpu
-# ELPA=$INSTALL_DIR/elpa-2025.06.001/nvidia # for elpa-gpu
-CEREAL=$INSTALL_DIR/cereal-master/include/cereal
-LIBXC=$INSTALL_DIR/libxc-7.0.0
-RAPIDJSON=$INSTALL_DIR/rapidjson-master
+ELPA=${ELPA_ROOT}
+CEREAL=${CEREAL_ROOT}/include
+LIBXC=${LIBXC_ROOT}
+RAPIDJSON=${RAPIDJSON_ROOT}
 LAPACK=$AOCLhome/lib
 SCALAPACK=$AOCLhome/lib
 FFTW3=$AOCLhome
-LIBRI=$INSTALL_DIR/LibRI-master
-LIBCOMM=$INSTALL_DIR/LibComm-master
+LIBRI=${LIBRI_ROOT}
+LIBCOMM=${LIBCOMM_ROOT}
 USE_CUDA=OFF  # set ON to enable gpu-abacus
 # NEP_DIR=$INSTALL_DIR/NEP_CPU-main
 # LIBTORCH=$INSTALL_DIR/libtorch-2.1.2/share/cmake/Torch
@@ -81,4 +80,4 @@ cat << EOF
 Done!
 To use the installed ABACUS version
 You need to source ${TOOL}/abacus_env.sh first !
-EOF
+EOF

toolchain/build_abacus_gcc-mkl.sh

@@ -22,13 +22,12 @@ BUILD_DIR=build_abacus_gcc_mkl
 rm -rf $BUILD_DIR
 
 PREFIX=$ABACUS_DIR
-ELPA=$INSTALL_DIR/elpa-2025.06.001/cpu
-# ELPA=$INSTALL_DIR/elpa-2025.06.001/nvidia # for elpa-gpu
-CEREAL=$INSTALL_DIR/cereal-master/include/cereal
-LIBXC=$INSTALL_DIR/libxc-7.0.0
-RAPIDJSON=$INSTALL_DIR/rapidjson-master
-LIBRI=$INSTALL_DIR/LibRI-master
-LIBCOMM=$INSTALL_DIR/LibComm-master
+ELPA=${ELPA_ROOT}
+CEREAL=${CEREAL_ROOT}/include
+LIBXC=${LIBXC_ROOT}
+RAPIDJSON=${RAPIDJSON_ROOT}
+LIBRI=${LIBRI_ROOT}
+LIBCOMM=${LIBCOMM_ROOT}
 USE_CUDA=OFF  # set ON to enable gpu-abacus
 # NEP_DIR=$INSTALL_DIR/NEP_CPU-main
 # LIBTORCH=$INSTALL_DIR/libtorch-2.1.2/share/cmake/Torch

toolchain/build_abacus_gnu.sh

@@ -20,16 +20,15 @@ BUILD_DIR=build_abacus_gnu
 rm -rf $BUILD_DIR
 
 PREFIX=$ABACUS_DIR
-LAPACK=$INSTALL_DIR/openblas-0.3.30/lib
-SCALAPACK=$INSTALL_DIR/scalapack-2.2.2/lib
-ELPA=$INSTALL_DIR/elpa-2025.06.001/cpu
-# ELPA=$INSTALL_DIR/elpa-2025.06.001/nvidia # for elpa-gpu
-FFTW3=$INSTALL_DIR/fftw-3.3.10
-CEREAL=$INSTALL_DIR/cereal-master/include/cereal
-LIBXC=$INSTALL_DIR/libxc-7.0.0
-RAPIDJSON=$INSTALL_DIR/rapidjson-master/
-LIBRI=$INSTALL_DIR/LibRI-master
-LIBCOMM=$INSTALL_DIR/LibComm-master
+LAPACK=${OPENBLAS_ROOT}/lib
+SCALAPACK=${SCALAPACK_ROOT}/lib
+ELPA=${ELPA_ROOT}
+FFTW3=${FFTW_ROOT}
+CEREAL=${CEREAL_ROOT}/include
+LIBXC=${LIBXC_ROOT}
+RAPIDJSON=${RAPIDJSON_ROOT}
+LIBRI=${LIBRI_ROOT}
+LIBCOMM=${LIBCOMM_ROOT}
 USE_CUDA=OFF  # set ON to enable gpu-abacus
 # NEP_DIR=$INSTALL_DIR/NEP_CPU-main
 # LIBTORCH=$INSTALL_DIR/libtorch-2.1.2/share/cmake/Torch

toolchain/build_abacus_intel.sh

@@ -22,13 +22,12 @@ BUILD_DIR=build_abacus_intel
 rm -rf $BUILD_DIR
 
 PREFIX=$ABACUS_DIR
-ELPA=$INSTALL_DIR/elpa-2024.05.001/cpu
-# ELPA=$INSTALL_DIR/elpa-2024.05.001/nvidia # for gpu-lcao
-CEREAL=$INSTALL_DIR/cereal-master/include
-LIBXC=$INSTALL_DIR/libxc-7.0.0
-RAPIDJSON=$INSTALL_DIR/rapidjson-master
-LIBRI=$INSTALL_DIR/LibRI-master
-LIBCOMM=$INSTALL_DIR/LibComm-master
+ELPA=${ELPA_ROOT}
+CEREAL=${CEREAL_ROOT}/include
+LIBXC=${LIBXC_ROOT}
+RAPIDJSON=${RAPIDJSON_ROOT}
+LIBRI=${LIBRI_ROOT}
+LIBCOMM=${LIBCOMM_ROOT}
 USE_CUDA=OFF  # set ON to enable gpu-abacus
 # NEP_DIR=$INSTALL_DIR/NEP_CPU-main
 # LIBTORCH=$INSTALL_DIR/libtorch-2.1.2/share/cmake/Torch