feat: 分析toolchain目录功能

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

Author: QuantumMisaka

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)]()
 
@@ -139,7 +139,7 @@ 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
@@ -178,20 +178,20 @@ 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 +226,11 @@ 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)
 ```
@@ -517,7 +517,7 @@ scripts/
 | `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

toolchain/install_abacus_toolchain.sh

@@ -14,7 +14,6 @@ export SCRIPTDIR="${ROOTDIR}/scripts"
 export BUILDDIR="${ROOTDIR}/build"
 export INSTALLDIR="${ROOTDIR}/install"
 export SETUPFILE="${INSTALLDIR}/setup"
-export SHA256_CHECKSUM="${SCRIPTDIR}/checksums.sha256"
 
 # ------------------------------------------------------------------------
 # Make a copy of all options for $SETUPFILE

toolchain/install_abacus_toolchain_new.sh

@@ -20,7 +20,6 @@ export SCRIPTDIR="${ROOTDIR}/scripts"
 export BUILDDIR="${ROOTDIR}/build"
 export INSTALLDIR="${ROOTDIR}/install"
 export SETUPFILE="${INSTALLDIR}/setup"
-export SHA256_CHECKSUM="${SCRIPTDIR}/checksums.sha256"
 
 # Make a copy of all options for $SETUPFILE
 TOOLCHAIN_OPTIONS="$@"

toolchain/scripts/VERSION

@@ -1,2 +1,2 @@
 # version file to force a rebuild of the entire toolchain
-VERSION="2025.3"
+VERSION="2026.1"