Merge branch 'develop' into 2026-06-30

Author: mohanchen

.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

.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)

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()

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()

cmake/modules/FindPEXSI.cmake

@@ -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
 

docs/advanced/install.md

@@ -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

source/CMakeLists.txt

@@ -9,11 +9,6 @@
 #include <string>
 #include <vector>
 
-// namespace GlobalC
-// {
-// Sep_Cell sep_cell;
-// }
-
 Sep_Cell::Sep_Cell() noexcept : ntype(0), omega(0.0), tpiba2(0.0)
 {
 }

source/source_cell/sep_cell.cpp

@@ -66,9 +66,4 @@ class Sep_Cell
     double tpiba2; // tpiba ^ 2
 };
 
-// namespace GlobalC
-// {
-// extern Sep_Cell sep_cell;
-// }
-
 #endif // SEP_CEll

source/source_cell/sep_cell.h

@@ -253,9 +253,6 @@ void UnitCell::setup_cell(const std::string& fn, std::ofstream& log)
             // readl sep potential, currently using the pseudopotential folder (pseudo_dir in INPUT)
             //==========================
             if (PARAM.inp.dfthalf_type > 0) {
-                // GlobalC::sep_cell.init(this->ntype);
-                // ok3 = GlobalC::sep_cell.read_sep_potentials(ifa, PARAM.inp.pseudo_dir, GlobalV::ofs_warning, this->atom_label);
-
                 sep_cell.init(this->ntype);
                 ok3 = sep_cell.read_sep_potentials(ifa, PARAM.inp.pseudo_dir, GlobalV::ofs_warning, this->atom_label);
             }
@@ -285,7 +282,6 @@ void UnitCell::setup_cell(const std::string& fn, std::ofstream& log)
 
 #ifdef __MPI
     unitcell::bcast_unitcell(*this);
-    // GlobalC::sep_cell.bcast_sep_cell();
     sep_cell.bcast_sep_cell();
 #endif
 
@@ -350,7 +346,6 @@ void UnitCell::setup_cell(const std::string& fn, std::ofstream& log)
     //===================================
     this->set_iat2itia();
 
-    // GlobalC::sep_cell.set_omega(this->omega, this->tpiba2);
     sep_cell.set_omega(this->omega, this->tpiba2);
 
     return;