abacus-develop/Dockerfile.intel at develop · maki49/abacus-develop · GitHub

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
FROM intel/oneapi-hpckit:2025.2.2-0-devel-ubuntu22.04

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 \
    pkg-config build-essential autoconf automake libtool

# https://elpa.mpcdf.mpg.de/software/tarball-archive/ELPA_TARBALL_ARCHIVE.html
RUN cd /tmp && \
    ELPA_VER=2022.11.001 && \
    wget -q https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/$ELPA_VER/elpa-$ELPA_VER.tar.gz && \
    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 PREFIX=/usr/local install && \
    ln -s /usr/local/include/elpa_openmp-$ELPA_VER/elpa /usr/local/include/ && \
    cd /tmp && rm -rf elpa-$ELPA_VER

# RapidJSON
RUN cd /tmp && wget --quiet https://codeload.github.com/Tencent/rapidjson/tar.gz/24b5e7a -O rapidjson-24b5e7a.tar.gz
RUN tar -xzf rapidjson-24b5e7a.tar.gz && cd rapidjson-24b5e7a
RUN cmake -B build -DRAPIDJSON_BUILD_DOC=OFF -DRAPIDJSON_BUILD_EXAMPLES=OFF -DRAPIDJSON_BUILD_TESTS=OFF
RUN cmake --build build --target install
RUN cd /tmp && rm -r rapidjson-24b5e7a

# LibTorch (Note: Using pre-built Torch library with MKL might cause issues)
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}


###### 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 \
        -DCMAKE_BUILD_TYPE=Release && \
    cmake --build build -j"$(nproc)" && \
    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 \
    # cd /tmp && wget https://github.com/deepmodeling/abacus-develop/archive/refs/tags/v3.9.0.17.zip -O abacus-develop-3.9.0.17.zip && \
    # unzip abacus-develop-3.9.0.17.zip && \
    # cd abacus-develop-3.9.0.17 && \
    # sed -i '3i\#include "source_estate/elecstate_lcao.h"' source/source_lcao/edm.cpp && \
# Default entry
CMD ["/bin/bash"]