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toolchain/README.md

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@@ -58,7 +58,7 @@ It is recommended to run one of them first to get a fast installation of ABACUS
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If you are using Intel environments via Intel-OneAPI: please note:
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1. After version 2024.0, Intel classic compilers `icc` and `icpc` are not present, so as `ifort` after version 2025.0. Intel MPI compiler will also be updated to `mpiicx`, `mpiicpx` and `mpiifx`.
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2. toolchain will detect `icx`, `icpx`, `ifx`, `mpiicx`, `mpiicpx` and `mpiifx` as default compiler.
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3. Users can manually specify `--with-intel-classic=yes` to use Intel classic compiler in `toolchain*.sh`, or specify `--with-intelmpi-classic=yes` to use Intel MPI classic compiler in `toolchain*.sh` while keep the CC, CXX and F90 compiler to new version.
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3. Users can manually specify `--with-intel-classic=yes` to use Intel classic compiler in `toolchain*.sh`, or specify `--with-intel-mpi-clas=yes` to use Intel MPI classic compiler in `toolchain*.sh` while keep the CC, CXX and F90 compiler to new version.
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4. Users can manually specify `--with-ifx=no` in `toolchain*.sh` to use `ifort` while keep other compiler to new version.
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5. More information is in the later part of this README.
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toolchain/build_abacus_intel.sh

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@@ -36,7 +36,7 @@ RAPIDJSON=$INSTALL_DIR/rapidjson-1.1.0/
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# if use deepks and deepmd
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cmake -B $BUILD_DIR -DCMAKE_INSTALL_PREFIX=$PREFIX \
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-DCMAKE_CXX_COMPILER=icpx \
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-DMPI_CXX_COMPILER=mpiicpc \
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-DMPI_CXX_COMPILER=mpiicpx \
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-DMKLROOT=$MKLROOT \
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-DELPA_DIR=$ELPA \
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-DCEREAL_INCLUDE_DIR=$CEREAL \

toolchain/install_abacus_toolchain.sh

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@@ -168,7 +168,7 @@ The --with-PKG options follow the rules:
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--with-intelmpi Intel MPI, MPI library like OpenMPI. one should
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use only one of OpenMPI, MPICH or Intel MPI.
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Default = system
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--with-intelmpi-classic Use the classic Intelmpi compiler (mpiicc, mpiicpc and mpiifort)
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--with-intel-mpi-clas Use the classic Intelmpi compiler (mpiicc, mpiicpc and mpiifort)
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Default = no
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--with-libxc libxc, exchange-correlation library. Needed for
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QuickStep DFT and hybrid calculations.
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--with-intel-classic*)
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intel_classic=$(read_with "${1}" "no") # default new intel compiler
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;;
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--with-intelmpi-classic*)
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--with-intel-mpi-clas*)
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intelmpi_classic=$(read_with "${1}" "no") # default new intel mpi compiler
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;;
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--with-intel*)

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