Toolchain and docs modification

Dockerfile.cuda

@@ -3,7 +3,7 @@ FROM nvidia/cuda:12.2.0-devel-ubuntu22.04
 RUN apt update && apt install -y --no-install-recommends \
     libopenblas-openmp-dev liblapack-dev libscalapack-mpi-dev libfftw3-dev libcereal-dev \
     libxc-dev libgtest-dev libgmock-dev libbenchmark-dev python3-numpy \
-    bc cmake git g++ make bc time sudo unzip vim wget libopenmpi-dev gfortran libtool-bin
+    bc cmake git g++ make time sudo unzip vim wget libopenmpi-dev gfortran libtool-bin
 
 ENV GIT_SSL_NO_VERIFY=true TERM=xterm-256color \
     OMPI_ALLOW_RUN_AS_ROOT=1 OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1 \

Dockerfile.gnu

@@ -11,7 +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 \
-    bc cmake git g++ make bc time sudo unzip vim wget gfortran
+    bc cmake git g++ make time sudo unzip vim wget gfortran
     # If you wish to use the LLVM compiler, replace 'g++' above with 'clang libomp-dev'.
 
 ENV GIT_SSL_NO_VERIFY=true TERM=xterm-256color \

docs/CITATIONS.md

@@ -14,7 +14,7 @@ The following references are required to be cited when using ABACUS. Specificall
 
     *For LCAO and PW basis:*
 
-    Weiqing Zhou, Deye Zheng, Qianrui Liu, et al. ABACUS: An Electronic Structure Analysis Package for the AI Era. arXiv preprint arXiv:2501.08697, 2025.
+    Weiqing Zhou, Daye Zheng, Qianrui Liu, et al. ABACUS: An Electronic Structure Analysis Package for the AI Era. arXiv preprint arXiv:2501.08697, 2025.
 
 - **If Stochastic DFT is used:**
 

docs/community/faq.md

@@ -12,6 +12,12 @@
 
 Users are referred to the introduction of features of ABACUS in the [feature list](http://abacus.ustc.edu.cn/features/list.htm).
 
+**2. How to contact the ABACUS community?**
+
+Users can contact the ABACUS community by join ABACUS WeChat or QQ group. One can quickly join the QQ group via group ID: 759914681
+
+If users have any questions or suggestions, please feel free to contact us in group or by raising issue in GitHub repo.
+
 ## Installation
 
 ## Setting up jobs

toolchain/scripts/stage1/install_mpich.sh

@@ -81,6 +81,8 @@ case "${with_mpich}" in
                 MPICC="" \
                 FFLAGS="${FCFLAGS} ${compat_flag}" \
                 FCFLAGS="${FCFLAGS} ${compat_flag}" \
+                --without-x \
+                --enable-gl=no \
                 --with-device=${MPICH_DEVICE} \
                 > configure.log 2>&1 || tail -n ${LOG_LINES} configure.log
             make -j $(get_nprocs) > make.log 2>&1 || tail -n ${LOG_LINES} make.log
@@ -90,19 +92,19 @@ case "${with_mpich}" in
         fi
         if [ "${PACK_RUN}" = "__TRUE__" ]; then
             echo "--pack-run mode specified, skip system check"
-        else
-            check_dir "${pkg_install_dir}/bin"
-            check_dir "${pkg_install_dir}/lib"
-            check_dir "${pkg_install_dir}/include"
-            check_install ${pkg_install_dir}/bin/mpiexec "mpich" && MPIRUN="${pkg_install_dir}/bin/mpiexec" || exit 1
-            check_install ${pkg_install_dir}/bin/mpicc "mpich" && MPICC="${pkg_install_dir}/bin/mpicc" || exit 1
-            check_install ${pkg_install_dir}/bin/mpicxx "mpich" && MPICXX="${pkg_install_dir}/bin/mpicxx" || exit 1
-            check_install ${pkg_install_dir}/bin/mpifort "mpich" && MPIFC="${pkg_install_dir}/bin/mpifort" || exit 1
-            MPIFORT="${MPIFC}"
-            MPIF77="${MPIFC}"
-            MPICH_CFLAGS="-I'${pkg_install_dir}/include'"
-            MPICH_LDFLAGS="-L'${pkg_install_dir}/lib' -Wl,-rpath,'${pkg_install_dir}/lib'"
+            exit 0
         fi
+        check_dir "${pkg_install_dir}/bin"
+        check_dir "${pkg_install_dir}/lib"
+        check_dir "${pkg_install_dir}/include"
+        check_install ${pkg_install_dir}/bin/mpiexec "mpich" && MPIRUN="${pkg_install_dir}/bin/mpiexec" || exit 1
+        check_install ${pkg_install_dir}/bin/mpicc "mpich" && MPICC="${pkg_install_dir}/bin/mpicc" || exit 1
+        check_install ${pkg_install_dir}/bin/mpicxx "mpich" && MPICXX="${pkg_install_dir}/bin/mpicxx" || exit 1
+        check_install ${pkg_install_dir}/bin/mpifort "mpich" && MPIFC="${pkg_install_dir}/bin/mpifort" || exit 1
+        MPIFORT="${MPIFC}"
+        MPIF77="${MPIFC}"
+        MPICH_CFLAGS="-I'${pkg_install_dir}/include'"
+        MPICH_LDFLAGS="-L'${pkg_install_dir}/lib' -Wl,-rpath,'${pkg_install_dir}/lib'"
         ;;
     __SYSTEM__)
         echo "==================== Finding MPICH from system paths ===================="
@@ -176,9 +178,9 @@ EOF
 prepend_path PATH "${pkg_install_dir}/bin"
 export PATH="${pkg_install_dir}/bin":\${PATH}
 export LD_LIBRARY_PATH="${pkg_install_dir}/lib":\${LD_LIBRARY_PATH}
-export LD_RUN_PATH "${pkg_install_dir}/lib":\${LD_RUN_PATH}
-export LIBRARY_PATH "${pkg_install_dir}/lib":\${LIBRARY_PATH}
-export CPATH "${pkg_install_dir}/include":\${CPATH}
+export LD_RUN_PATH="${pkg_install_dir}/lib":\${LD_RUN_PATH}
+export LIBRARY_PATH="${pkg_install_dir}/lib":\${LIBRARY_PATH}
+export CPATH="${pkg_install_dir}/include":\${CPATH}
 EOF
     fi
     cat "${BUILDDIR}/setup_mpich" >> ${SETUPFILE}
@@ -189,6 +191,8 @@ cat << EOF >> ${INSTALLDIR}/lsan.supp
 # MPICH 3.3.2 with GCC 10.3.0
 leak:MPIR_Find_local_and_external
 leak:MPIU_Find_local_and_external
+# MPICH 4.2.3
+leak:MPL_malloc
 EOF
 
 load "${BUILDDIR}/setup_mpich"

toolchain/toolchain_gnu.sh

@@ -66,6 +66,7 @@ PACK_RUN_MODE="no"  # Set to "yes" to enable pack-run mode
 
 CMAKE_VERSION="main"        # main=3.31.7, alt=3.30.5
 OPENMPI_VERSION="main"      # main=5.0.8, alt=4.1.6
+MPICH_VERSION="main"        # main=4.1.6, alt=4.1.5
 OPENBLAS_VERSION="main"     # main=0.3.30, alt=0.3.27
 ELPA_VERSION="main"         # main=2025.06.001, alt=2024.05.001
 LIBXC_VERSION="main"        # main=7.0.0, alt=6.2.2
@@ -104,6 +105,7 @@ exec ./install_abacus_toolchain_new.sh \
   --with-4th-openmpi="$WITH_4TH_OPENMPI" \
   --package-version cmake:"$CMAKE_VERSION" \
   --package-version openmpi:"$OPENMPI_VERSION" \
+  --package-version mpich:"$MPICH_VERSION" \
   --package-version openblas:"$OPENBLAS_VERSION" \
   --package-version elpa:"$ELPA_VERSION" \
   --package-version libxc:"$LIBXC_VERSION" \