deepmodeling · mohanchen · Jul 12, 2026 · Jul 8, 2026
diff --git a/.github/workflows/ase_plugin_test.yml b/.github/workflows/ase_plugin_test.yml
@@ -48,11 +48,8 @@ jobs:
       - name: Configure & Build ABACUS (GNU)
         run: |
           git config --global --add safe.directory `pwd`
-          export LD_LIBRARY_PATH=${GKLIB_ROOT}/lib:${METIS32_ROOT}/lib:${PARMETIS32_ROOT}/lib:${SUPERLU_DIST32_ROOT}/lib:${PEXSI32_ROOT}/lib:${LD_LIBRARY_PATH}
-          export PKG_CONFIG_PATH=${GKLIB_ROOT}/lib/pkgconfig:${METIS32_ROOT}/lib/pkgconfig:${PARMETIS32_ROOT}/lib/pkgconfig:${SUPERLU_DIST32_ROOT}/lib/pkgconfig:${PEXSI32_ROOT}/lib/pkgconfig:${PKG_CONFIG_PATH}
-          export CPATH=${GKLIB_ROOT}/include:${METIS32_ROOT}/include:${PARMETIS32_ROOT}/include:${SUPERLU_DIST32_ROOT}/include:${PEXSI32_ROOT}/include:${CPATH}
-          export CMAKE_PREFIX_PATH=${PEXSI32_ROOT}:${SUPERLU_DIST32_ROOT}:${PARMETIS32_ROOT}:${METIS32_ROOT}:${GKLIB_ROOT}:${CMAKE_PREFIX_PATH}
           source toolchain/install/setup
+          prepend_path CMAKE_PREFIX_PATH ${PEXSI32_ROOT}:${SUPERLU_DIST32_ROOT}:${PARMETIS32_ROOT}:${METIS32_ROOT}:${GKLIB_ROOT}
           rm -rf build
           cmake -B build -G Ninja
           cmake --build build -j2

diff --git a/.github/workflows/build_test_cmake.yml b/.github/workflows/build_test_cmake.yml
@@ -70,11 +70,8 @@ jobs:
       - name: Build
         run: |
           git config --global --add safe.directory `pwd`
-          export LD_LIBRARY_PATH=${GKLIB_ROOT}/lib:${METIS32_ROOT}/lib:${PARMETIS32_ROOT}/lib:${SUPERLU_DIST32_ROOT}/lib:${PEXSI32_ROOT}/lib:${LD_LIBRARY_PATH}
-          export PKG_CONFIG_PATH=${GKLIB_ROOT}/lib/pkgconfig:${METIS32_ROOT}/lib/pkgconfig:${PARMETIS32_ROOT}/lib/pkgconfig:${SUPERLU_DIST32_ROOT}/lib/pkgconfig:${PEXSI32_ROOT}/lib/pkgconfig:${PKG_CONFIG_PATH}
-          export CPATH=${GKLIB_ROOT}/include:${METIS32_ROOT}/include:${PARMETIS32_ROOT}/include:${SUPERLU_DIST32_ROOT}/include:${PEXSI32_ROOT}/include:${CPATH}
-          export CMAKE_PREFIX_PATH=${PEXSI32_ROOT}:${SUPERLU_DIST32_ROOT}:${PARMETIS32_ROOT}:${METIS32_ROOT}:${GKLIB_ROOT}:${CMAKE_PREFIX_PATH}
           source toolchain/install/setup
+          prepend_path CMAKE_PREFIX_PATH ${PEXSI32_ROOT}:${SUPERLU_DIST32_ROOT}:${PARMETIS32_ROOT}:${METIS32_ROOT}:${GKLIB_ROOT}
           rm -rf build
           cmake -B build -G Ninja ${{ matrix.build_args }}
           cmake --build build -j $(nproc)
diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -244,8 +244,8 @@ if(NOT DEFINED CMAKE_CXX_STANDARD)
 endif()
 set(CMAKE_CXX_STANDARD_REQUIRED ON)
 
-# Enable DFT-D4 languages before finding OpenMP.
-if(ENABLE_DFTD4)
+# Enable languages required by optional dependencies
+if(ENABLE_DFTD4 OR ENABLE_PEXSI)
   enable_language(C)
   enable_language(Fortran)
 endif()
@@ -323,7 +323,10 @@ if(ENABLE_LCAO)
   endif()
 
   if(ENABLE_PEXSI)
-    find_package(PEXSI REQUIRED)
+    find_package(PEXSI REQUIRED CONFIG)
+    if(PEXSI_VERSION VERSION_LESS "2.0.0")
+      message(FATAL_ERROR "PEXSI >= 2.0.0 is required")
+    endif()
     abacus_add_feature_definitions(__PEXSI)
     set(CMAKE_CXX_STANDARD 14)
   endif()

diff --git a/cmake/CollectBuildInfoVars.cmake b/cmake/CollectBuildInfoVars.cmake
@@ -370,12 +370,7 @@ else()
 endif()
 
 if(ENABLE_PEXSI)
-    set(ABACUS_PEXSI_VERSION "yes (version unknown)")
-    if(PEXSI_VERSION)
     set(ABACUS_PEXSI_VERSION "yes (v${PEXSI_VERSION})")
-    elseif(PEXSI_DIR)
-    set(ABACUS_PEXSI_VERSION "yes (path: ${PEXSI_DIR})")
-    endif()
 else()
     set(ABACUS_PEXSI_VERSION "no")
 endif()

diff --git a/cmake/modules/FindPEXSI.cmake b/cmake/modules/FindPEXSI.cmake
diff --git a/docs/advanced/install.md b/docs/advanced/install.md
@@ -145,15 +145,11 @@ cmake -B build -DUSE_ABACUS_LIBM=1
 
 ## Build with PEXSI support
 
-ABACUS supports the PEXSI library for gamma only LCAO calculations. PEXSI version 2.0.0 is tested to work with ABACUS, please always use the latest version of PEXSI. 
+ABACUS supports the PEXSI library for gamma only LCAO calculations. PEXSI version >=2.0.0 is required.
 
-To build ABACUS with PEXSI support, you need to compile PEXSI (and its dependencies) first. Please refer to the [PEXSI Installation Guide](https://pexsi.readthedocs.io/en/latest/install.html) for more details. Note that PEXSI requires ParMETIS and SuperLU_DIST.
+To build ABACUS with PEXSI support, you need to compile PEXSI and its dependencies first. Please refer to the [PEXSI Installation Guide](https://pexsi.readthedocs.io/en/latest/install.html) for more details. You can also use [Spack](https://github.com/spack/spack) to install the required packages more easily. Note that PEXSI requires ParMETIS and SuperLU_DIST.
 
-After compiling PEXSI, you can set `ENABLE_PEXSI` to `ON`. If the libraries are not installed in standard paths, you can set `PEXSI_DIR`, `ParMETIS_DIR` and `SuperLU_DIST_DIR` to the corresponding directories.
-
-```bash
-cmake -B build -DENABLE_PEXSI=ON -DPEXSI_DIR=${path to PEXSI installation directory} -DParMETIS_DIR=${path to ParMETIS installation directory} -DSuperLU_DIST_DIR=${path to SuperLU_DIST installation directory}
-```
+After compiling PEXSI, pass `-DENABLE_PEXSI=ON` to CMake. ABACUS uses the CMake config package provided by PEXSI; if PEXSI or its dependencies are not installed in standard paths, add their installation prefixes to `CMAKE_PREFIX_PATH`.
 
 ## Build ABACUS with make
 

diff --git a/source/CMakeLists.txt b/source/CMakeLists.txt
@@ -201,16 +201,7 @@ if(ENABLE_LCAO)
   endif()
 
   if(ENABLE_PEXSI)
-    # Temporary adapter for the legacy FindPEXSI.cmake result. Replace this with
-    # PEXSI::PEXSI when config-package discovery is adopted.
-    list(APPEND _abacus_feature_libs
-      ${PEXSI_LIBRARY}
-      ${SuperLU_DIST_LIBRARY}
-      ${ParMETIS_LIBRARY}
-      ${METIS_LIBRARY})
-    list(APPEND _abacus_feature_include_dirs
-      ${PEXSI_INCLUDE_DIR}
-      ${ParMETIS_INCLUDE_DIR})
+    list(APPEND _abacus_feature_libs PEXSI::PEXSI)
   endif()
 endif()
 
@@ -337,6 +328,7 @@ foreach(_abacus_feature_target IN ITEMS
     NEP::nep
     TensorFlow::tensorflow_cc
     ZLIB::ZLIB
+    PEXSI::PEXSI
     NCCL::NCCL
     CAL::CAL
     cusolverMp::cusolverMp

diff --git a/source/source_hsolver/test/CMakeLists.txt b/source/source_hsolver/test/CMakeLists.txt
@@ -102,10 +102,10 @@ if (ENABLE_MPI)
       )
     endif()
 
-    if (ENABLE_PEXSI)
+    if (TARGET PEXSI::PEXSI)
     AddTest(
       TARGET MODULE_HSOLVER_LCAO_PEXSI
-      LIBS parameter  ${PEXSI_LIBRARY} ${SuperLU_DIST_LIBRARY} ${ParMETIS_LIBRARY} ${METIS_LIBRARY} MPI::MPI_CXX base psi device pexsi
+      LIBS parameter  PEXSI::PEXSI base psi device pexsi
       SOURCES diago_pexsi_test.cpp ../diago_pexsi.cpp ../../source_basis/module_ao/parallel_orbitals.cpp
     )
     endif()