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| 1 | +#!/bin/bash |
| 2 | +#SBATCH -J install |
| 3 | +#SBATCH -N 1 |
| 4 | +#SBATCH -n 16 |
| 5 | +#SBATCH -o compile.log |
| 6 | +#SBATCH -e compile.err |
| 7 | + |
| 8 | +# Users can easily modify these parameters to customize the build |
| 9 | +# Before running this script, ensure you have loaded your system packages |
| 10 | + |
| 11 | +# Compiler Configuration |
| 12 | +TOOLCHAIN_COMPILER="gcc-mkl" |
| 13 | +WITH_GCC="system" |
| 14 | +WITH_AMD="no" |
| 15 | +WITH_INTEL="no" |
| 16 | + |
| 17 | +# Math Libraries (Intel MKL recommended) |
| 18 | +MATH_MODE="mkl" |
| 19 | +WITH_MKL="system" |
| 20 | + |
| 21 | +# MPI Implementation (OpenMPI recommended) |
| 22 | +MPI_MODE="openmpi" |
| 23 | +WITH_OPENMPI="install" |
| 24 | +WITH_4TH_OPENMPI="no" # Set to "yes" for OpenMPI v4, deprecated |
| 25 | +WITH_MPICH="no" |
| 26 | + |
| 27 | +# Core Dependencies |
| 28 | +WITH_CMAKE="install" |
| 29 | +WITH_SCALAPACK="system" # MKL provides ScaLAPACK |
| 30 | +WITH_FFTW="system" # MKL provides FFTW |
| 31 | +WITH_LIBXC="install" |
| 32 | +WITH_ELPA="install" |
| 33 | + |
| 34 | +# Utility Libraries |
| 35 | +WITH_CEREAL="install" |
| 36 | +WITH_RAPIDJSON="install" |
| 37 | + |
| 38 | +# Advanced Features (EXX calculations) |
| 39 | +WITH_LIBRI="install" |
| 40 | +WITH_LIBCOMM="install" |
| 41 | + |
| 42 | +# Optional Features (MLALGO support) |
| 43 | +WITH_LIBTORCH="no" |
| 44 | +WITH_LIBNPY="no" |
| 45 | +WITH_NEP="no" |
| 46 | + |
| 47 | +# ELPA-GPU Support (uncomment and modify as needed) |
| 48 | +# ENABLE_CUDA="yes" |
| 49 | +# GPU_VERSION="75" # Check your GPU compute capability |
| 50 | +# export CUDA_PATH="/usr/local/cuda" |
| 51 | + |
| 52 | +# ============================================================================ |
| 53 | +# Execution Mode Control |
| 54 | +# ============================================================================ |
| 55 | +# Dry-run mode: Show what would be done without actually executing |
| 56 | +DRY_RUN_MODE="no" # Set to "yes" to enable dry-run mode |
| 57 | + |
| 58 | +# Pack-run mode: Only check and install required packages |
| 59 | +PACK_RUN_MODE="no" # Set to "yes" to enable pack-run mode |
| 60 | + |
| 61 | +# ============================================================================ |
| 62 | +# Package Version Selection (main/alt versions) |
| 63 | +# ============================================================================ |
| 64 | +# Choose between main (latest stable) and alt (alternative/legacy) versions |
| 65 | +# Refer to scripts/package_versions.sh for specific version numbers |
| 66 | + |
| 67 | +CMAKE_VERSION="main" # main=3.31.7, alt=3.30.5 |
| 68 | +OPENMPI_VERSION="main" # main=5.0.8, alt=4.1.6 |
| 69 | +ELPA_VERSION="main" # main=2025.06.001, alt=2024.05.001 |
| 70 | +LIBXC_VERSION="main" # main=7.0.0, alt=6.2.2 |
| 71 | +# Optional Libraries |
| 72 | +LIBTORCH_VERSION="main" # main=2.1.2, alt=1.12.1 (use alt for older GLIBC) |
| 73 | +# Note: main(2.1.2) version of LibTorch need glibc > 2.27 |
| 74 | +# Note: alt(1.12.1) version of LibTorch cannot support DeePMD-Torch for DPA |
| 75 | + |
| 76 | +# Note: GCC-MKL toolchain uses MKL for math libraries (FFTW, ScaLAPACK) |
| 77 | +# so OpenBLAS and ScaLAPACK version selections are not applicable |
| 78 | + |
| 79 | +# ============================================================================ |
| 80 | +# Execute Installation (DO NOT MODIFY BELOW THIS LINE) |
| 81 | +# ============================================================================ |
| 82 | + |
| 83 | +# Call the main installation script with configured parameters |
| 84 | +exec ./install_abacus_toolchain_new.sh \ |
| 85 | + --with-gcc="$WITH_GCC" \ |
| 86 | + --math-mode="$MATH_MODE" \ |
| 87 | + --mpi-mode="$MPI_MODE" \ |
| 88 | + --with-mkl="$WITH_MKL" \ |
| 89 | + --with-openmpi="$WITH_OPENMPI" \ |
| 90 | + --with-mpich="$WITH_MPICH" \ |
| 91 | + --with-cmake="$WITH_CMAKE" \ |
| 92 | + --with-scalapack="$WITH_SCALAPACK" \ |
| 93 | + --with-libxc="$WITH_LIBXC" \ |
| 94 | + --with-fftw="$WITH_FFTW" \ |
| 95 | + --with-elpa="$WITH_ELPA" \ |
| 96 | + --with-cereal="$WITH_CEREAL" \ |
| 97 | + --with-rapidjson="$WITH_RAPIDJSON" \ |
| 98 | + --with-libtorch="$WITH_LIBTORCH" \ |
| 99 | + --with-nep="$WITH_NEP" \ |
| 100 | + --with-libnpy="$WITH_LIBNPY" \ |
| 101 | + --with-libri="$WITH_LIBRI" \ |
| 102 | + --with-libcomm="$WITH_LIBCOMM" \ |
| 103 | + --with-4th-openmpi="$WITH_4TH_OPENMPI" \ |
| 104 | + --package-version cmake:"$CMAKE_VERSION" \ |
| 105 | + --package-version openmpi:"$OPENMPI_VERSION" \ |
| 106 | + --package-version elpa:"$ELPA_VERSION" \ |
| 107 | + --package-version libxc:"$LIBXC_VERSION" \ |
| 108 | + --package-version libtorch:"$LIBTORCH_VERSION" \ |
| 109 | + ${DRY_RUN_MODE:+$([ "$DRY_RUN_MODE" = "yes" ] && echo "--dry-run")} \ |
| 110 | + ${PACK_RUN_MODE:+$([ "$PACK_RUN_MODE" = "yes" ] && echo "--pack-run")} \ |
| 111 | + ${ENABLE_CUDA:+--enable-cuda} \ |
| 112 | + ${GPU_VERSION:+--gpu-ver="$GPU_VERSION"} \ |
| 113 | + "$@" \ |
| 114 | + | tee compile.log |
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