From 526a3d2a087203780aabd3274a25d2d93b4e0dea Mon Sep 17 00:00:00 2001
From: sunliang98 <1700011430@pku.edu.cn>
Date: Tue, 4 Nov 2025 14:42:20 +0800
Subject: [PATCH 01/17] Fix: Resolve the compilation error in the Intel oneAPI
 2025.3 container.

---
 .github/workflows/devcontainer.yml |  7 ++-
 Dockerfile.intel                   | 82 ++++++++++++++++++++----------
 cmake/FindMKL.cmake                |  4 +-
 3 files changed, 63 insertions(+), 30 deletions(-)

diff --git a/.github/workflows/devcontainer.yml b/.github/workflows/devcontainer.yml
index ef9bbbfc84..50e40e7f4a 100644
--- a/.github/workflows/devcontainer.yml
+++ b/.github/workflows/devcontainer.yml
@@ -1,6 +1,9 @@
 name: Container
 
 on:
+  pull_request: # FOR TESTING ONLY
+    branches:
+      - develop
   push:
     branches:
       - develop
@@ -41,6 +44,7 @@ jobs:
           password: ${{ secrets.GITHUB_TOKEN }}
 
       - name: Login to Aliyun Registry
+        if: github.event.pull_request.head.repo.full_name == github.repository
         uses: docker/login-action@v3
         with:
           registry: dp-harbor-registry.us-east-1.cr.aliyuncs.com
@@ -54,6 +58,7 @@ jobs:
           tags: ${{ steps.meta.outputs.tags }}
           labels: ${{ steps.meta.outputs.labels }}
           file: Dockerfile.${{ matrix.dockerfile }}
-          push: true
+          # push: true
+          push: ${{ github.event_name != 'pull_request' }}
           cache-from: type=registry,ref=ghcr.io/deepmodeling/abacus-${{ matrix.dockerfile }}:latest
           cache-to: type=inline
diff --git a/Dockerfile.intel b/Dockerfile.intel
index 5bf6308e79..3fca206116 100644
--- a/Dockerfile.intel
+++ b/Dockerfile.intel
@@ -2,7 +2,8 @@ FROM ubuntu:22.04
 
 RUN apt-get update && apt-get install -y \
     bc cmake git gnupg gcc g++ python3-numpy sudo wget vim unzip \
-    libcereal-dev libxc-dev libgtest-dev libgmock-dev libbenchmark-dev
+    libcereal-dev libxc-dev libgtest-dev libgmock-dev libbenchmark-dev \
+    pkg-config build-essential autoconf automake libtool
 
 # Following steps by https://software.intel.com/content/www/us/en/develop/documentation/installation-guide-for-intel-oneapi-toolkits-linux/top/installation/install-using-package-managers/apt.html .
 RUN wget -O- https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB \
@@ -16,21 +17,39 @@ RUN apt-get update && \
         intel-oneapi-compiler-dpcpp-cpp \
         intel-oneapi-compiler-fortran \
         intel-oneapi-mkl-devel \
-        intel-oneapi-mpi-devel="2021.11.*" \
+        intel-oneapi-mpi-devel \
         intel-oneapi-vtune && \
-        rm /opt/intel/oneapi/mpi/latest && ln -s /opt/intel/oneapi/mpi/2021.11 /opt/intel/oneapi/mpi/latest
-ENV I_MPI_ROOT=/opt/intel/oneapi/mpi/latest \
-    LIBRARY_PATH=/opt/intel/oneapi/tbb/latest/env/../lib/intel64/gcc4.8:/opt/intel/oneapi/mpi/latest/lib:/opt/intel/oneapi/mkl/latest/lib/:/opt/intel/oneapi/ippcp/latest/lib/:/opt/intel/oneapi/ipp/latest/lib:/opt/intel/oneapi/dpl/latest/lib:/opt/intel/oneapi/dnnl/latest/lib:/opt/intel/oneapi/dal/latest/lib:/opt/intel/oneapi/compiler/latest/lib:/opt/intel/oneapi/ccl/latest/lib/ \
-    LD_LIBRARY_PATH=/opt/intel/oneapi/tbb/latest/env/../lib/intel64/gcc4.8:/opt/intel/oneapi/mpi/latest/opt/mpi/libfabric/lib:/opt/intel/oneapi/mpi/latest/lib:/opt/intel/oneapi/mkl/latest/lib:/opt/intel/oneapi/itac/latest/slib:/opt/intel/oneapi/ippcp/latest/lib/:/opt/intel/oneapi/ipp/latest/lib:/opt/intel/oneapi/dpl/latest/lib:/opt/intel/oneapi/dnnl/latest/lib:/opt/intel/oneapi/debugger/latest/opt/debugger/lib:/opt/intel/oneapi/dal/latest/lib:/opt/intel/oneapi/compiler/latest/opt/oclfpga/host/linux64/lib:/opt/intel/oneapi/compiler/latest/opt/compiler/lib:/opt/intel/oneapi/compiler/latest/lib:/opt/intel/oneapi/ccl/latest/lib/ \
-    PATH=/opt/intel/oneapi/vtune/latest/bin64:/opt/intel/oneapi/mpi/latest/opt/mpi/libfabric/bin:/opt/intel/oneapi/mpi/latest/bin:/opt/intel/oneapi/mkl/latest/bin/:/opt/intel/oneapi/itac/latest/bin:/opt/intel/oneapi/inspector/latest/bin64:/opt/intel/oneapi/dpcpp-ct/latest/bin:/opt/intel/oneapi/dev-utilities/latest/bin:/opt/intel/oneapi/debugger/latest/opt/debugger/bin:/opt/intel/oneapi/compiler/latest/opt/oclfpga/bin:/opt/intel/oneapi/compiler/latest/bin:/opt/intel/oneapi/advisor/latest/bin64:/opt/mamba/bin:/opt/mamba/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin \
-    MKLROOT=/opt/intel/oneapi/mkl/latest \
-    FI_PROVIDER_PATH=/opt/intel/oneapi/mpi/latest/opt/mpi/libfabric/lib/prov:/usr/lib/x86_64-linux-gnu/libfabric \
-    CMAKE_PREFIX_PATH=/opt/intel/oneapi/tbb/latest/env/..:/opt/intel/oneapi/mkl/latest/lib/cmake:/opt/intel/oneapi/ipp/latest/lib/cmake/ipp:/opt/intel/oneapi/dpl/latest/lib/cmake/oneDPL:/opt/intel/oneapi/dnnl/latest/lib/cmake:/opt/intel/oneapi/dal/latest:/opt/intel/oneapi/compiler/latest \
-    CMPLR_ROOT=/opt/intel/oneapi/compiler/latest
+    apt-get clean && \
+    rm -rf /var/lib/apt/lists/*
+
+# Set oneAPI environment variables
+ENV ONEAPI_ROOT=/opt/intel/oneapi
+ENV I_MPI_ROOT=${ONEAPI_ROOT}/mpi/latest
+ENV MKLROOT=${ONEAPI_ROOT}/mkl/latest
+ENV CMPLR_ROOT=${ONEAPI_ROOT}/compiler/latest
+
+# Set library paths and include paths
+ENV LIBRARY_PATH=${ONEAPI_ROOT}/tbb/latest/lib/intel64/gcc4.8:${ONEAPI_ROOT}/mpi/latest/lib:${MKLROOT}/lib/intel64:${ONEAPI_ROOT}/compiler/latest/lib/:${LIBRARY_PATH}
+ENV LD_LIBRARY_PATH=${ONEAPI_ROOT}/tbb/latest/lib/intel64/gcc4.8:${ONEAPI_ROOT}/mpi/latest/lib:${MKLROOT}/lib/intel64:${ONEAPI_ROOT}/compiler/latest/lib/:${LD_LIBRARY_PATH}
+ENV PATH=${ONEAPI_ROOT}/vtune/latest/bin64:${ONEAPI_ROOT}/mpi/latest/bin:${MKLROOT}/bin/intel64:${ONEAPI_ROOT}/compiler/latest/bin:${PATH}
+ENV CPATH=${MKLROOT}/include:${ONEAPI_ROOT}/mpi/latest/include:${CPATH}
+ENV PKG_CONFIG_PATH=${MKLROOT}/lib/pkgconfig:${ONEAPI_ROOT}/mpi/latest/lib/pkgconfig:${PKG_CONFIG_PATH}
+
+# Set CMAKE related paths
+ENV CMAKE_PREFIX_PATH=${ONEAPI_ROOT}/tbb/latest:${MKLROOT}/lib/cmake:${ONEAPI_ROOT}/dpl/latest/lib/cmake:${ONEAPI_ROOT}/dnnl/latest/lib/cmake:${ONEAPI_ROOT}/dal/latest:${ONEAPI_ROOT}/compiler/latest:${CMAKE_PREFIX_PATH}
 
 SHELL ["/bin/bash", "-c"]
 ENV CC=mpiicx CXX=mpiicpx FC=mpiifx
 
+# Verify oneAPI installation
+RUN source ${ONEAPI_ROOT}/setvars.sh && \
+    echo "=== Verify compiler ===" && \
+    which mpiicx && mpiicx --version && \
+    echo "=== Verify MKL ===" && \
+    ls ${MKLROOT}/lib/intel64/ && \
+    echo "=== Verify MPI ===" && \
+    which mpirun && mpirun --version
+
 # https://elpa.mpcdf.mpg.de/software/tarball-archive/ELPA_TARBALL_ARCHIVE.html
 RUN source /opt/intel/oneapi/setvars.sh && \
     cd /tmp && \
@@ -39,28 +58,35 @@ RUN source /opt/intel/oneapi/setvars.sh && \
     tar xzf elpa-$ELPA_VER.tar.gz  && rm elpa-$ELPA_VER.tar.gz && \
     cd elpa-$ELPA_VER && mkdir build && cd build && \
     ../configure CFLAGS="-O3 -march=native" FCFLAGS="-O3 -qmkl=cluster" --enable-openmp && \
-    make -j`nproc` && \
+    make -j$(nproc) && \
     make PREFIX=/usr/local install && \
     ln -s /usr/local/include/elpa_openmp-$ELPA_VER/elpa /usr/local/include/ && \
     cd /tmp && rm -rf elpa-$ELPA_VER
 
-RUN cd /tmp && git clone https://github.com/Tencent/rapidjson.git && cp -r rapidjson/include/rapidjson /usr/include/ \
-    && rm -rf rapidjson
-
-RUN wget https://download.pytorch.org/libtorch/cpu/libtorch-cxx11-abi-shared-with-deps-2.0.0%2Bcpu.zip \
-        --no-check-certificate --quiet -O libtorch.zip && \
-    unzip -q libtorch.zip -d /opt  && rm libtorch.zip
-
-ENV CMAKE_PREFIX_PATH=/opt/libtorch/share/cmake
+# rapidjson and libtorch
+RUN cd /tmp && git clone --depth 1 https://github.com/Tencent/rapidjson.git && cp -r rapidjson/include/rapidjson /usr/include/ && rm -rf rapidjson
+RUN wget -q https://download.pytorch.org/libtorch/cpu/libtorch-cxx11-abi-shared-with-deps-2.0.0%2Bcpu.zip -O /tmp/libtorch.zip && \
+    unzip -q /tmp/libtorch.zip -d /opt && rm -f /tmp/libtorch.zip
+ENV CMAKE_PREFIX_PATH=/opt/libtorch/share/cmake:${CMAKE_PREFIX_PATH}
 
+# 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 source /opt/intel/oneapi/setvars.sh && \
-    git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \
+RUN export LD_LIBRARY_PATH=${GKLIB_ROOT}/lib:${METIS32_ROOT}/lib:${PARMETIS32_ROOT}/lib:${SUPERLU32_DIST_ROOT}/lib:${PEXSI32_ROOT}/lib:${LD_LIBRARY_PATH} && \
+    export CPATH=${GKLIB_ROOT}/include:${METIS32_ROOT}/include:${PARMETIS32_ROOT}/include:${SUPERLU32_DIST_ROOT}/include:${PEXSI32_ROOT}/include:${CPATH} && \
+    cd /tmp && 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 --build build -j`nproc` && \
+    cmake -B build \
+        -DMKL_SYCL=OFF \
+        -DENABLE_MLALGO=ON \
+        -DENABLE_PEXSI=ON \
+        -DENABLE_LIBXC=ON \
+        -DENABLE_LIBRI=ON \
+        -DENABLE_RAPIDJSON=ON \
+        -DCMAKE_BUILD_TYPE=Release && \
+    cmake --build build -j"$(nproc)" && \
     cmake --install build && \
-    rm -rf build && \
-    abacus --version
-    #&& rm -rf abacus-develop
+    (/usr/local/bin/abacus --version || echo "ABACUS installed but version check failed") && \
+    rm -rf /tmp/abacus-develop
+
+# Default entry
+CMD ["/bin/bash"]
\ No newline at end of file
diff --git a/cmake/FindMKL.cmake b/cmake/FindMKL.cmake
index f9cddfcf74..d9e3d8c921 100644
--- a/cmake/FindMKL.cmake
+++ b/cmake/FindMKL.cmake
@@ -70,7 +70,9 @@ if(MKL_FOUND)
     set_property(TARGET MKL::MKL PROPERTY
     INTERFACE_LINK_LIBRARIES
     "-Wl,--start-group"
-    MKL::INTEL MKL::INTEL_THREAD MKL::CORE)
+    MKL::INTEL MKL::INTEL_THREAD MKL::CORE
+    "-Wl,--end-group"
+    )
   endif()
 endif()
 

From e8ef70183832d846c46b1ee75fe6790db6f281b1 Mon Sep 17 00:00:00 2001
From: sunliang98 <1700011430@pku.edu.cn>
Date: Tue, 4 Nov 2025 16:21:45 +0800
Subject: [PATCH 02/17] Fix: Turn off pexsi

---
 Dockerfile.intel | 1 -
 1 file changed, 1 deletion(-)

diff --git a/Dockerfile.intel b/Dockerfile.intel
index 3fca206116..ac62c638cf 100644
--- a/Dockerfile.intel
+++ b/Dockerfile.intel
@@ -78,7 +78,6 @@ RUN export LD_LIBRARY_PATH=${GKLIB_ROOT}/lib:${METIS32_ROOT}/lib:${PARMETIS32_RO
     cmake -B build \
         -DMKL_SYCL=OFF \
         -DENABLE_MLALGO=ON \
-        -DENABLE_PEXSI=ON \
         -DENABLE_LIBXC=ON \
         -DENABLE_LIBRI=ON \
         -DENABLE_RAPIDJSON=ON \

From 963197d0395611378ba07d9001d693af8f7a63fb Mon Sep 17 00:00:00 2001
From: Levi Zhou <31941107+ZhouXY-PKU@users.noreply.github.com>
Date: Tue, 4 Nov 2025 17:44:09 +0800
Subject: [PATCH 03/17] Update Dockerfile for abacus-develop configuration

---
 Dockerfile.intel | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/Dockerfile.intel b/Dockerfile.intel
index ac62c638cf..2a240e7bf1 100644
--- a/Dockerfile.intel
+++ b/Dockerfile.intel
@@ -76,7 +76,7 @@ RUN export LD_LIBRARY_PATH=${GKLIB_ROOT}/lib:${METIS32_ROOT}/lib:${PARMETIS32_RO
     cd /tmp && git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \
     cd abacus-develop && \
     cmake -B build \
-        -DMKL_SYCL=OFF \
+        -DMKL_SYCL_DISTRIBUTED_DFT=OFF \
         -DENABLE_MLALGO=ON \
         -DENABLE_LIBXC=ON \
         -DENABLE_LIBRI=ON \
@@ -88,4 +88,4 @@ RUN export LD_LIBRARY_PATH=${GKLIB_ROOT}/lib:${METIS32_ROOT}/lib:${PARMETIS32_RO
     rm -rf /tmp/abacus-develop
 
 # Default entry
-CMD ["/bin/bash"]
\ No newline at end of file
+CMD ["/bin/bash"]

From c666a696baece27bc9898bf7b09015ae369e7d80 Mon Sep 17 00:00:00 2001
From: Levi Zhou <31941107+ZhouXY-PKU@users.noreply.github.com>
Date: Tue, 4 Nov 2025 19:35:56 +0800
Subject: [PATCH 04/17] Update Dockerfile.intel

---
 Dockerfile.intel | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/Dockerfile.intel b/Dockerfile.intel
index 2a240e7bf1..10d24e58fd 100644
--- a/Dockerfile.intel
+++ b/Dockerfile.intel
@@ -76,6 +76,8 @@ RUN export LD_LIBRARY_PATH=${GKLIB_ROOT}/lib:${METIS32_ROOT}/lib:${PARMETIS32_RO
     cd /tmp && git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \
     cd abacus-develop && \
     cmake -B build \
+        -DMKL_SYCL=OFF \
+        -DMKL_SYCL_INTERFACE_FULL=OFF \
         -DMKL_SYCL_DISTRIBUTED_DFT=OFF \
         -DENABLE_MLALGO=ON \
         -DENABLE_LIBXC=ON \

From 7589d7de6d91c4d2f324a194bb946cf678ec101a Mon Sep 17 00:00:00 2001
From: sunliang98 <1700011430@pku.edu.cn>
Date: Tue, 4 Nov 2025 20:48:27 +0800
Subject: [PATCH 05/17] Fix: Update CMakeLists.txt

---
 CMakeLists.txt | 1 +
 1 file changed, 1 insertion(+)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 0830d4d005..47440b5268 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -463,6 +463,7 @@ endif()
 if(MKLROOT)
   set(MKL_INTERFACE lp64)
   set(ENABLE_SCALAPACK ON)
+  set(ENABLE_SYCL_DISTRIBUTED_DFT OFF CACHE BOOL "Disable SYCL Distributed DFT for ABACUS" FORCE)
   find_package(MKL REQUIRED)
   add_definitions(-D__MKL)
   include_directories(${MKL_INCLUDE} ${MKL_INCLUDE}/fftw)

From 6f252709cb5f8988688a8a2057d34237b3b4344a Mon Sep 17 00:00:00 2001
From: sunliang98 <1700011430@pku.edu.cn>
Date: Wed, 5 Nov 2025 14:18:00 +0800
Subject: [PATCH 06/17] Fix: Update Dockerfile.intel and FindMKL.cmake

---
 Dockerfile.intel    | 3 ---
 cmake/FindMKL.cmake | 2 +-
 2 files changed, 1 insertion(+), 4 deletions(-)

diff --git a/Dockerfile.intel b/Dockerfile.intel
index 10d24e58fd..01e502116b 100644
--- a/Dockerfile.intel
+++ b/Dockerfile.intel
@@ -76,9 +76,6 @@ RUN export LD_LIBRARY_PATH=${GKLIB_ROOT}/lib:${METIS32_ROOT}/lib:${PARMETIS32_RO
     cd /tmp && git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \
     cd abacus-develop && \
     cmake -B build \
-        -DMKL_SYCL=OFF \
-        -DMKL_SYCL_INTERFACE_FULL=OFF \
-        -DMKL_SYCL_DISTRIBUTED_DFT=OFF \
         -DENABLE_MLALGO=ON \
         -DENABLE_LIBXC=ON \
         -DENABLE_LIBRI=ON \
diff --git a/cmake/FindMKL.cmake b/cmake/FindMKL.cmake
index d9e3d8c921..3680b8a92c 100644
--- a/cmake/FindMKL.cmake
+++ b/cmake/FindMKL.cmake
@@ -4,7 +4,7 @@
 #  MKL_INCLUDE - where to find mkl.h, etc.
 #  MKL_FOUND        - True if mkl found.
 
-find_package(MKL NO_MODULE) # try using official module first
+# find_package(MKL NO_MODULE) # try using official module first
 if(NOT TARGET MKL::MKL)
 
 find_path(MKL_INCLUDE mkl_service.h HINTS ${MKLROOT}/include)

From 03c051dc3c04af12d35c51c2e96e7e4a3429afc9 Mon Sep 17 00:00:00 2001
From: sunliang98 <1700011430@pku.edu.cn>
Date: Wed, 5 Nov 2025 19:39:39 +0800
Subject: [PATCH 07/17] Disable SYCL compiler detection for MKL

---
 CMakeLists.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 47440b5268..ad3eed2f00 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -463,7 +463,7 @@ endif()
 if(MKLROOT)
   set(MKL_INTERFACE lp64)
   set(ENABLE_SCALAPACK ON)
-  set(ENABLE_SYCL_DISTRIBUTED_DFT OFF CACHE BOOL "Disable SYCL Distributed DFT for ABACUS" FORCE)
+  set(SYCL_COMPILER OFF CACHE BOOL "Disable SYCL compiler detection for MKL" FORCE)
   find_package(MKL REQUIRED)
   add_definitions(-D__MKL)
   include_directories(${MKL_INCLUDE} ${MKL_INCLUDE}/fftw)

From e8763c6e156e4fc8cd064622091980f716db2f65 Mon Sep 17 00:00:00 2001
From: sunliang98 <1700011430@pku.edu.cn>
Date: Wed, 5 Nov 2025 21:17:15 +0800
Subject: [PATCH 08/17] Turn of MKL_SYCL_DISTRIBUTED_DFT

---
 CMakeLists.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index ad3eed2f00..5d541d5022 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -463,7 +463,7 @@ endif()
 if(MKLROOT)
   set(MKL_INTERFACE lp64)
   set(ENABLE_SCALAPACK ON)
-  set(SYCL_COMPILER OFF CACHE BOOL "Disable SYCL compiler detection for MKL" FORCE)
+  set(MKL_SYCL_DISTRIBUTED_DFT OFF CACHE BOOL "Disable SYCL distributed DFT")
   find_package(MKL REQUIRED)
   add_definitions(-D__MKL)
   include_directories(${MKL_INCLUDE} ${MKL_INCLUDE}/fftw)

From cf2a7a28fa133d425d6101f2b515dc7f0534ca0f Mon Sep 17 00:00:00 2001
From: sunliang98 <1700011430@pku.edu.cn>
Date: Wed, 5 Nov 2025 21:58:57 +0800
Subject: [PATCH 09/17] Test: Turn off DMKL_SYCL and DMKL_SYCL_DISTRIBUTED_DFT

---
 Dockerfile.intel | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/Dockerfile.intel b/Dockerfile.intel
index 01e502116b..2da1c11baf 100644
--- a/Dockerfile.intel
+++ b/Dockerfile.intel
@@ -76,6 +76,8 @@ RUN export LD_LIBRARY_PATH=${GKLIB_ROOT}/lib:${METIS32_ROOT}/lib:${PARMETIS32_RO
     cd /tmp && git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \
     cd abacus-develop && \
     cmake -B build \
+        -DMKL_SYCL=OFF \
+        -DMKL_SYCL_DISTRIBUTED_DFT=OFF \
         -DENABLE_MLALGO=ON \
         -DENABLE_LIBXC=ON \
         -DENABLE_LIBRI=ON \

From 41baa12509f47febc1be6e1e7110e56e03b257d5 Mon Sep 17 00:00:00 2001
From: sunliang98 <1700011430@pku.edu.cn>
Date: Wed, 5 Nov 2025 23:54:15 +0800
Subject: [PATCH 10/17] Update Dockerfile.intel

---
 Dockerfile.intel | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/Dockerfile.intel b/Dockerfile.intel
index 2da1c11baf..a36517af6a 100644
--- a/Dockerfile.intel
+++ b/Dockerfile.intel
@@ -18,10 +18,14 @@ RUN apt-get update && \
         intel-oneapi-compiler-fortran \
         intel-oneapi-mkl-devel \
         intel-oneapi-mpi-devel \
+        intel-oneapi-mkl-devel-sycl \
         intel-oneapi-vtune && \
     apt-get clean && \
     rm -rf /var/lib/apt/lists/*
 
+RUN ls -la /opt/intel/oneapi/mkl/latest/lib/intel64/*sycl*dft*
+RUN ls -la /opt/intel/oneapi/mkl/latest/lib/intel64/*distributed*
+
 # Set oneAPI environment variables
 ENV ONEAPI_ROOT=/opt/intel/oneapi
 ENV I_MPI_ROOT=${ONEAPI_ROOT}/mpi/latest

From 14e20ef628f84b3ee7ef045d4c9a8914be36d681 Mon Sep 17 00:00:00 2001
From: Levi Zhou <31941107+ZhouXY-PKU@users.noreply.github.com>
Date: Thu, 6 Nov 2025 11:48:55 +0800
Subject: [PATCH 11/17] Remove intel-oneapi-mkl-devel-sycl from Dockerfile

Removed intel-oneapi-mkl-devel-sycl from installation.
---
 Dockerfile.intel | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/Dockerfile.intel b/Dockerfile.intel
index a36517af6a..672ca95bc3 100644
--- a/Dockerfile.intel
+++ b/Dockerfile.intel
@@ -18,8 +18,9 @@ RUN apt-get update && \
         intel-oneapi-compiler-fortran \
         intel-oneapi-mkl-devel \
         intel-oneapi-mpi-devel \
-        intel-oneapi-mkl-devel-sycl \
         intel-oneapi-vtune && \
+    apt-cache search intel-oneapi-mkl && \
+    apt-cache search intel-oneapi | grep sycl && \
     apt-get clean && \
     rm -rf /var/lib/apt/lists/*
 

From 8e67fbee0a7dc3774c141c3f2b148222cefe5951 Mon Sep 17 00:00:00 2001
From: Levi Zhou <31941107+ZhouXY-PKU@users.noreply.github.com>
Date: Thu, 6 Nov 2025 12:41:13 +0800
Subject: [PATCH 12/17] Update Intel oneAPI MKL installation and cleanup

---
 Dockerfile.intel | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/Dockerfile.intel b/Dockerfile.intel
index 672ca95bc3..a06fce6beb 100644
--- a/Dockerfile.intel
+++ b/Dockerfile.intel
@@ -17,15 +17,15 @@ RUN apt-get update && \
         intel-oneapi-compiler-dpcpp-cpp \
         intel-oneapi-compiler-fortran \
         intel-oneapi-mkl-devel \
+        intel-oneapi-mkl-sycl-devel \
+        intel-oneapi-mkl-sycl-distributed-dft-devel \
         intel-oneapi-mpi-devel \
         intel-oneapi-vtune && \
-    apt-cache search intel-oneapi-mkl && \
-    apt-cache search intel-oneapi | grep sycl && \
     apt-get clean && \
     rm -rf /var/lib/apt/lists/*
 
 RUN ls -la /opt/intel/oneapi/mkl/latest/lib/intel64/*sycl*dft*
-RUN ls -la /opt/intel/oneapi/mkl/latest/lib/intel64/*distributed*
+RUN ls -la /opt/intel/oneapi/mkl/latest/lib/intel64/*dis*
 
 # Set oneAPI environment variables
 ENV ONEAPI_ROOT=/opt/intel/oneapi

From 3ba897177abd41146215b6236c8af7860190ca43 Mon Sep 17 00:00:00 2001
From: Levi Zhou <31941107+ZhouXY-PKU@users.noreply.github.com>
Date: Thu, 6 Nov 2025 14:54:15 +0800
Subject: [PATCH 13/17] Remove SYCL distributed DFT option from MKL settings

Removed the option to disable SYCL distributed DFT in MKL settings.
---
 CMakeLists.txt | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 5d541d5022..d5bdef2ccc 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -463,7 +463,6 @@ endif()
 if(MKLROOT)
   set(MKL_INTERFACE lp64)
   set(ENABLE_SCALAPACK ON)
-  set(MKL_SYCL_DISTRIBUTED_DFT OFF CACHE BOOL "Disable SYCL distributed DFT")
   find_package(MKL REQUIRED)
   add_definitions(-D__MKL)
   include_directories(${MKL_INCLUDE} ${MKL_INCLUDE}/fftw)
@@ -804,4 +803,4 @@ install(PROGRAMS ${ABACUS_BIN_PATH}
 
 if(ENABLE_COVERAGE)
   coverage_evaluate()
-endif()
\ No newline at end of file
+endif()

From fc2aa445cf830757b53bb0d16a29878503f29bc2 Mon Sep 17 00:00:00 2001
From: sunliang98 <1700011430@pku.edu.cn>
Date: Thu, 6 Nov 2025 14:54:16 +0800
Subject: [PATCH 14/17] Since libmkl_sycl_distributed_dft.so can be correctly
 found, we try to turn on SYCL

---
 CMakeLists.txt   | 2 +-
 Dockerfile.intel | 5 ++---
 2 files changed, 3 insertions(+), 4 deletions(-)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 5d541d5022..e0811d6ab1 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -463,7 +463,7 @@ endif()
 if(MKLROOT)
   set(MKL_INTERFACE lp64)
   set(ENABLE_SCALAPACK ON)
-  set(MKL_SYCL_DISTRIBUTED_DFT OFF CACHE BOOL "Disable SYCL distributed DFT")
+  # set(MKL_SYCL_DISTRIBUTED_DFT OFF CACHE BOOL "Disable SYCL distributed DFT")
   find_package(MKL REQUIRED)
   add_definitions(-D__MKL)
   include_directories(${MKL_INCLUDE} ${MKL_INCLUDE}/fftw)
diff --git a/Dockerfile.intel b/Dockerfile.intel
index a06fce6beb..119cf4eb4b 100644
--- a/Dockerfile.intel
+++ b/Dockerfile.intel
@@ -81,8 +81,6 @@ RUN export LD_LIBRARY_PATH=${GKLIB_ROOT}/lib:${METIS32_ROOT}/lib:${PARMETIS32_RO
     cd /tmp && git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \
     cd abacus-develop && \
     cmake -B build \
-        -DMKL_SYCL=OFF \
-        -DMKL_SYCL_DISTRIBUTED_DFT=OFF \
         -DENABLE_MLALGO=ON \
         -DENABLE_LIBXC=ON \
         -DENABLE_LIBRI=ON \
@@ -92,6 +90,7 @@ RUN export LD_LIBRARY_PATH=${GKLIB_ROOT}/lib:${METIS32_ROOT}/lib:${PARMETIS32_RO
     cmake --install build && \
     (/usr/local/bin/abacus --version || echo "ABACUS installed but version check failed") && \
     rm -rf /tmp/abacus-develop
-
+        # -DMKL_SYCL=OFF \
+        # -DMKL_SYCL_DISTRIBUTED_DFT:BOOL=OFF \
 # Default entry
 CMD ["/bin/bash"]

From f245f8ef6a0ca73d47c98c8fd6e0f0b5a4285acc Mon Sep 17 00:00:00 2001
From: Levi Zhou <31941107+ZhouXY-PKU@users.noreply.github.com>
Date: Thu, 6 Nov 2025 14:57:06 +0800
Subject: [PATCH 15/17] Update Dockerfile.intel to remove MKL_SYCL options

Removed MKL_SYCL and MKL_SYCL_DISTRIBUTED_DFT options from cmake command.
---
 Dockerfile.intel | 2 --
 1 file changed, 2 deletions(-)

diff --git a/Dockerfile.intel b/Dockerfile.intel
index a06fce6beb..3c76a2e24c 100644
--- a/Dockerfile.intel
+++ b/Dockerfile.intel
@@ -81,8 +81,6 @@ RUN export LD_LIBRARY_PATH=${GKLIB_ROOT}/lib:${METIS32_ROOT}/lib:${PARMETIS32_RO
     cd /tmp && git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \
     cd abacus-develop && \
     cmake -B build \
-        -DMKL_SYCL=OFF \
-        -DMKL_SYCL_DISTRIBUTED_DFT=OFF \
         -DENABLE_MLALGO=ON \
         -DENABLE_LIBXC=ON \
         -DENABLE_LIBRI=ON \

From f5aca55c6c4f53e9dfa35e2ebd1c63566d899c1a Mon Sep 17 00:00:00 2001
From: sunliang98 <1700011430@pku.edu.cn>
Date: Thu, 6 Nov 2025 18:42:45 +0800
Subject: [PATCH 16/17] Recover devcontainer.yml, and comment out
 `find_package(MKL NO_MODULE)` in FindMKL.cmake.

---
 .github/workflows/devcontainer.yml | 3 ---
 cmake/FindMKL.cmake                | 2 +-
 2 files changed, 1 insertion(+), 4 deletions(-)

diff --git a/.github/workflows/devcontainer.yml b/.github/workflows/devcontainer.yml
index 50e40e7f4a..275bc475c1 100644
--- a/.github/workflows/devcontainer.yml
+++ b/.github/workflows/devcontainer.yml
@@ -1,9 +1,6 @@
 name: Container
 
 on:
-  pull_request: # FOR TESTING ONLY
-    branches:
-      - develop
   push:
     branches:
       - develop
diff --git a/cmake/FindMKL.cmake b/cmake/FindMKL.cmake
index d9e3d8c921..3680b8a92c 100644
--- a/cmake/FindMKL.cmake
+++ b/cmake/FindMKL.cmake
@@ -4,7 +4,7 @@
 #  MKL_INCLUDE - where to find mkl.h, etc.
 #  MKL_FOUND        - True if mkl found.
 
-find_package(MKL NO_MODULE) # try using official module first
+# find_package(MKL NO_MODULE) # try using official module first
 if(NOT TARGET MKL::MKL)
 
 find_path(MKL_INCLUDE mkl_service.h HINTS ${MKLROOT}/include)

From 3bc8ee3cd84a872c83dc59bf0e74a6f2eeb1f640 Mon Sep 17 00:00:00 2001
From: sunliang98 <1700011430@pku.edu.cn>
Date: Thu, 6 Nov 2025 18:45:14 +0800
Subject: [PATCH 17/17] Recover devcontainer.yml

---
 .github/workflows/devcontainer.yml | 4 +---
 1 file changed, 1 insertion(+), 3 deletions(-)

diff --git a/.github/workflows/devcontainer.yml b/.github/workflows/devcontainer.yml
index 275bc475c1..ef9bbbfc84 100644
--- a/.github/workflows/devcontainer.yml
+++ b/.github/workflows/devcontainer.yml
@@ -41,7 +41,6 @@ jobs:
           password: ${{ secrets.GITHUB_TOKEN }}
 
       - name: Login to Aliyun Registry
-        if: github.event.pull_request.head.repo.full_name == github.repository
         uses: docker/login-action@v3
         with:
           registry: dp-harbor-registry.us-east-1.cr.aliyuncs.com
@@ -55,7 +54,6 @@ jobs:
           tags: ${{ steps.meta.outputs.tags }}
           labels: ${{ steps.meta.outputs.labels }}
           file: Dockerfile.${{ matrix.dockerfile }}
-          # push: true
-          push: ${{ github.event_name != 'pull_request' }}
+          push: true
           cache-from: type=registry,ref=ghcr.io/deepmodeling/abacus-${{ matrix.dockerfile }}:latest
           cache-to: type=inline