Merge branch 'develop' into 2026-08-24-b

Author: mohanchen

.github/workflows/build_test_cmake.yml

@@ -28,7 +28,7 @@ jobs:
             name: "Build extra components with GNU toolchain"
           - tag: intel
             external_toolchain_args: "--with-intel"
-            build_args: "-DENABLE_LIBXC=ON -DENABLE_PEXSI=ON -DENABLE_MLALGO=ON -DENABLE_LIBRI=ON -DENABLE_DFTD4=ON"
+            build_args: "-DENABLE_LIBXC=ON -DENABLE_MLALGO=ON -DENABLE_LIBRI=ON -DENABLE_DFTD4=ON"
             name: "Build extra components with Intel toolchain"
 
           - tag: cuda
@@ -72,7 +72,6 @@ jobs:
         run: |
           git config --global --add safe.directory `pwd`
           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)

Dockerfile.gnu

@@ -11,6 +11,7 @@ FROM ubuntu:22.04
 RUN apt update && apt install -y --no-install-recommends \
     libopenblas-openmp-dev liblapack-dev libscalapack-mpi-dev libelpa-dev libfftw3-dev libcereal-dev \
     libxc-dev libgtest-dev libgmock-dev libbenchmark-dev python3-numpy \
+    libmetis-dev libparmetis-dev libsuperlu-dist-dev \
     bc cmake git g++ make time sudo unzip vim wget gfortran ca-certificates && \
     rm -rf /var/lib/apt/lists/*
     # If you wish to use the LLVM compiler, replace 'g++' above with 'clang libomp-dev'.
@@ -37,13 +38,25 @@ RUN cd /tmp && \
 
 ENV CMAKE_PREFIX_PATH=/opt/libtorch/share/cmake
 
+# PEXSI
+ARG PEXSI_VERSION=2.0.0
+RUN wget --quiet https://github.com/HPC-AI-Team/pexsi/archive/refs/tags/v${PEXSI_VERSION}.tar.gz \
+        -O /tmp/pexsi.tar.gz && \
+    mkdir -p /tmp/pexsi && \
+    tar -xzf /tmp/pexsi.tar.gz -C /tmp/pexsi --strip-components=1 && \
+    cmake -S /tmp/pexsi -B /tmp/pexsi/build \
+        -DPEXSI_ENABLE_OPENMP=ON \
+        -DSuperLU_DIST_INCLUDE_DIR=/usr/include/superlu-dist && \
+    cmake --build /tmp/pexsi/build --target install -j $(nproc) && \
+    rm -rf /tmp/pexsi
+
 ADD https://api.github.com/repos/deepmodeling/abacus-develop/git/refs/heads/develop /dev/null
     # This will fetch the latest commit info, and store in docker building cache.
     # If there are newer commits, docker build will ignore the cache and build latest codes.
 
 RUN git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \
     cd abacus-develop && \
-    cmake -B build -DENABLE_MLALGO=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_RAPIDJSON=ON && \
+    cmake -B build -DENABLE_MLALGO=ON -DENABLE_PEXSI=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_RAPIDJSON=ON && \
     cmake --build build -j $(nproc) && \
     cmake --install build && \
     rm -rf build

Dockerfile.intel

@@ -35,127 +35,12 @@ RUN wget -q https://download.pytorch.org/libtorch/cpu/libtorch-cxx11-abi-shared-
     unzip -q /tmp/libtorch.zip -d /opt && rm -f /tmp/libtorch.zip
 ENV CMAKE_PREFIX_PATH=/opt/libtorch/share/cmake:${CMAKE_PREFIX_PATH}
 
-
-###### PEXSI PART: pexsi and gklib and metis and parmetis and superlu_dist
-ENV GKLIB_VERSION="master" 
-ENV METIS_VERSION="master"
-ENV PARMETIS_VERSION="main"
-ENV SUPERLU_DIST_VERSION=7.2.0
-ENV PEXSI_VERSION="master"
-ENV GKLIB_ROOT=/usr/local/gklib-${GKLIB_VERSION}
-ENV METIS32_ROOT=/usr/local/metis32-${METIS_VERSION}
-ENV PARMETIS32_ROOT=/usr/local/parmetis32-${PARMETIS_VERSION}
-ENV PEXSI32_ROOT=/usr/local/pexsi32-${PEXSI_VERSION}
-ENV SUPERLU_DIST32_ROOT=/usr/local/superlu_dist32-${SUPERLU_DIST_VERSION}
-
-# 2. install GKlib
-RUN wget --no-check-certificate --quiet --tries=3 --timeout=30 \
-    https://codeload.github.com/KarypisLab/GKlib/zip/refs/heads/${GKLIB_VERSION} \
-    -O GKlib-${GKLIB_VERSION}.zip && \
-    unzip GKlib-${GKLIB_VERSION}.zip && \
-    cd GKlib-${GKLIB_VERSION} && \
-    make config shared=1 prefix=${GKLIB_ROOT} openmp=set && \
-    make -j $(nproc) && \
-    make install && \
-    ls ${GKLIB_ROOT}/lib && \
-    cp -n ${GKLIB_ROOT}/lib/libGKlib.so.0 ${GKLIB_ROOT}/lib/libGKlib.so || true && \
-    cd / && rm -rf GKlib-${GKLIB_VERSION} GKlib-${GKLIB_VERSION}.zip
-#.so file CANNOT be found otherwise.
-# 2. install METIS
-RUN export LD_LIBRARY_PATH=${GKLIB_ROOT}/lib:${LD_LIBRARY_PATH} && \
-    wget --no-check-certificate --quiet --tries=3 --timeout=30 \
-    https://codeload.github.com/KarypisLab/METIS/zip/refs/heads/${METIS_VERSION} \
-    -O METIS-${METIS_VERSION}.zip && \
-    unzip METIS-${METIS_VERSION}.zip && \
-    cd METIS-${METIS_VERSION} && \
-    make config shared=1 prefix=${METIS32_ROOT} gklib_path=${GKLIB_ROOT} && \
-    make -j $(nproc) && \
-    make install && \
-    cd / && rm -rf METIS-${METIS_VERSION} METIS-${METIS_VERSION}.zip
-
-# 3. install ParMETIS
-RUN export LD_LIBRARY_PATH=${METIS32_ROOT}/lib:${GKLIB_ROOT}/lib:${LD_LIBRARY_PATH} && \
-    wget --no-check-certificate --quiet --tries=3 --timeout=30 \
-    https://codeload.github.com/KarypisLab/ParMETIS/zip/refs/heads/${PARMETIS_VERSION} \
-    -O ParMETIS-${PARMETIS_VERSION}.zip && \
-    unzip ParMETIS-${PARMETIS_VERSION}.zip && \
-    cd ParMETIS-${PARMETIS_VERSION} && \
-    make config shared=1 prefix=${PARMETIS32_ROOT} gklib_path=${GKLIB_ROOT} metis_path=${METIS32_ROOT} && \
-    make -j $(nproc) && \
-    make install && \
-    cd / && rm -rf ParMETIS-${PARMETIS_VERSION} ParMETIS-${PARMETIS_VERSION}.zip
-
-# 4. install SuperLU_DIST 
-RUN wget --no-check-certificate --quiet --tries=3 --timeout=30 \
-    https://codeload.github.com/xiaoyeli/superlu_dist/tar.gz/refs/tags/v${SUPERLU_DIST_VERSION} \
-    -O v${SUPERLU_DIST_VERSION}.tar.gz && \
-    tar -xzf v${SUPERLU_DIST_VERSION}.tar.gz && \
-    cd superlu_dist-${SUPERLU_DIST_VERSION} && \
-    mkdir build && cd build && \
-    cmake .. \
-    -DTPL_ENABLE_PARMETISLIB=ON \
-    -DTPL_PARMETIS_LIBRARIES="${PARMETIS32_ROOT}/lib/libparmetis.so;${METIS32_ROOT}/lib/libmetis.so;${GKLIB_ROOT}/lib/libGKlib.so" \
-    -DTPL_PARMETIS_INCLUDE_DIRS="${PARMETIS32_ROOT}/include;${METIS32_ROOT}/include;${GKLIB_ROOT}/include" \
-    -DTPL_ENABLE_INTERNAL_BLASLIB=OFF \
-    -DTPL_ENABLE_LAPACKLIB=ON \
-    -DTPL_ENABLE_COMBBLASLIB=OFF \
-    -DTPL_ENABLE_CUDALIB=OFF \
-    -Denable_complex16=ON \
-    -DXSDK_INDEX_SIZE=32 \
-    -DBUILD_SHARED_LIBS=ON \
-    -DCMAKE_INSTALL_PREFIX=${SUPERLU_DIST32_ROOT} \
-    -DCMAKE_C_FLAGS="-O3 -fopenmp" \
-    -DCMAKE_CXX_FLAGS="-O3 -fopenmp" \
-    -DXSDK_ENABLE_Fortran=ON \
-    -DCMAKE_Fortran_COMPILER=mpiifx && \                             
-    make -j $(nproc) && \
-    make install && \
-    cd / && rm -rf superlu_dist-${SUPERLU_DIST_VERSION} v${SUPERLU_DIST_VERSION}.tar.gz
-
-###     -DCMAKE_C_COMPILER=mpiicc \
-###     -DCMAKE_CXX_COMPILER=mpiicpc \
-###     -DCMAKE_CUDA_COMPILER=nvcc \
-
-# 5. install PEXSI
-RUN export LD_LIBRARY_PATH=${SUPERLU_DIST32_ROOT}/lib:${METIS32_ROOT}/lib:${PARMETIS32_ROOT}/lib:${GKLIB_ROOT}/lib:${LD_LIBRARY_PATH} && \
-    export LIBRARY_PATH=${SUPERLU_DIST32_ROOT}/lib:${METIS32_ROOT}/lib:${PARMETIS32_ROOT}/lib:${GKLIB_ROOT}/lib:${LIBRARY_PATH} && \
-    export PKG_CONFIG_PATH=${SUPERLU_DIST32_ROOT}/lib/pkgconfig:${METIS32_ROOT}/lib/pkgconfig:${PARMETIS32_ROOT}/lib/pkgconfig:${GKLIB_ROOT}/lib/pkgconfig:${PKG_CONFIG_PATH} && \
-    export CPATH=${SUPERLU_DIST32_ROOT}/include:${PARMETIS32_ROOT}/include:${METIS32_ROOT}/include:${GKLIB_ROOT}/include:${CMAKE_PREFIX_PATH} && \
-    export CMAKE_PREFIX_PATH=${SUPERLU_DIST32_ROOT}:${PARMETIS32_ROOT}:${METIS32_ROOT}:${GKLIB_ROOT}:${CMAKE_PREFIX_PATH} && \
-    wget --no-check-certificate --quiet --tries=3 --timeout=30 \
-    https://codeload.github.com/MCresearch/pexsi/tar.gz/refs/heads/${PEXSI_VERSION} \
-    -O pexsi-${PEXSI_VERSION}.tar.gz && \
-    tar -xzf pexsi-${PEXSI_VERSION}.tar.gz && \
-    cd pexsi-${PEXSI_VERSION} && \
-    sed -i 's/^add_pexsi_f_example_exe/# add_pexsi_f_example_exe/g' fortran/CMakeLists.txt && \
-    sed -i 's/^add_pexsi_example_exe/# add_pexsi_example_exe/g' examples/CMakeLists.txt && \
-    sed -i 's/add_executable/# add_executable/g' fortran/CMakeLists.txt && \
-    sed -i 's/add_executable/# add_executable/g' examples/CMakeLists.txt && \
-    mkdir build && cd build && \
-    cmake .. \
-        -DCMAKE_INSTALL_PREFIX=${PEXSI32_ROOT} \
-        -DPEXSI_ENABLE_OPENMP=ON \
-        -DPEXSI_ENABLE_FORTRAN=OFF && \
-    make pexsi -j $(nproc) && \
-    make install && \
-    cd / && rm -rf pexsi-${PEXSI_VERSION} pexsi-${PEXSI_VERSION}.tar.gz
-
-ENV LD_LIBRARY_PATH=${GKLIB_ROOT}/lib:${METIS32_ROOT}/lib:${PARMETIS32_ROOT}/lib:${SUPERLU_DIST32_ROOT}/lib:${PEXSI32_ROOT}/lib:${LD_LIBRARY_PATH}
-ENV PKG_CONFIG_PATH=${GKLIB_ROOT}/lib/pkgconfig:${METIS32_ROOT}/lib/pkgconfig:${PARMETIS32_ROOT}/lib/pkgconfig:${SUPERLU_DIST32_ROOT}/lib/pkgconfig:${PEXSI32_ROOT}/lib/pkgconfig:${PKG_CONFIG_PATH}
-ENV CPATH=${GKLIB_ROOT}/include:${METIS32_ROOT}/include:${PARMETIS32_ROOT}/include:${SUPERLU_DIST32_ROOT}/include:${PEXSI32_ROOT}/include:${CPATH}
-ENV CMAKE_PREFIX_PATH=${PEXSI32_ROOT}:${SUPERLU_DIST32_ROOT}:${PARMETIS32_ROOT}:${METIS32_ROOT}:${GKLIB_ROOT}:${CMAKE_PREFIX_PATH}
-
-###         -DCMAKE_C_COMPILER=mpiicc \
-###        -DCMAKE_CXX_COMPILER=mpiicpc \
-###### END of PEXSI PART
-
 # Clone and build abacus (optional during image build; keep for CI image)
 ADD https://api.github.com/repos/deepmodeling/abacus-develop/git/refs/heads/develop /dev/null
 RUN cd /tmp && git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \
     cd abacus-develop && \
     cmake -B build \
         -DENABLE_MLALGO=ON \
-        -DENABLE_PEXSI=ON \
         -DENABLE_LIBXC=ON \
         -DENABLE_LIBRI=ON \
         -DENABLE_RAPIDJSON=ON \

source/Makefile.Objects

@@ -741,6 +741,9 @@ OBJS_SRCPW=h_ewald_pw.o\
     setup_pwrho.o\
     setup_pwwfc.o\
     update_cell_pw.o\
+    dftu_base.o\
+    dftu_output.o\
+    dftu_pw.o\
     setup_dftu_pw.o\
     deltaspin_pw.o\
     force_pw.o\
@@ -809,7 +812,6 @@ OBJS_DFTU=dftu.o\
       dftu_force.o\
       dftu_yukawa.o\
       dftu_folding.o\
-      dftu_io.o\
       dftu_tools.o\
       dftu_occup.o\
       dftu_hamilt.o\

source/source_lcao/module_dftu/CMakeLists.txt

@@ -3,11 +3,9 @@ list(APPEND objects
       dftu_force.cpp
       dftu_yukawa.cpp
       dftu_folding.cpp
-      dftu_io.cpp
       dftu_tools.cpp
       dftu_occup.cpp
       dftu_hamilt.cpp
-      dftu_pw.cpp
 )
 
 add_library(