abacus-develop #build #deepmd

build.sh

#!/bin/bash
#SBATCH --gpus=1
#SBATCH

CONDA_ENV_NAME=suanpan_dev251206
ABACUS_SRC=~/run/dev251206/abacus-src

source /data/apps/miniforge/25.3.0-3/etc/profile.d/conda.sh
conda activate $CONDA_ENV_NAME
module load cuda/12.8

export CC=/usr/bin/x86_64-linux-gnu-gcc
export CXX=/usr/bin/x86_64-linux-gnu-g++
export FC=/usr/bin/x86_64-linux-gnu-gfortran
export OMPI_CC=$CC
export OMPI_CXX=$CXX
export OMPI_FC=$FC
unset CMAKE_PREFIX_PATH
export CUDA_ROOT=/data/apps/cuda/12.8

cd $ABACUS_SRC
mkdir -p build_$SLURM_JOB_ID
cd build_$SLURM_JOB_ID
cmake \
    -D CMAKE_BUILD_TYPE=Debug \
    -D CMAKE_INSTALL_PREFIX=$CONDA_PREFIX \
    -D CMAKE_CXX_STANDARD=17 \
    -D CMAKE_CXX_STANDARD_REQUIRED=ON \
    -D CMAKE_CUDA_STANDARD=17 \
    -D CMAKE_CUDA_STANDARD_REQUIRED=ON \
    -D USE_CUDA=1 \
    -D CMAKE_CUDA_COMPILER=`which nvcc` \
    -D MPI_CXX_COMPILER=`which mpicxx` \
    -D CMAKE_CXX_COMPILER=$CXX \
..

make -j16 VERBOSE=1
if [ $? -eq 0 ]; then
    make install
fi

env_create.sh

#!/bin/bash

CONDA_ENV_NAME=suanpan_dev251206
ABACUS_SRC=~/run/dev251206/abacus-src

source /data/apps/miniforge/25.3.0-3/etc/profile.d/conda.sh
conda create -n $CONDA_ENV_NAME python=3.10 -y

conda install -c conda-forge \
    mpi4py \
    openmpi \
    "cmake<=3.28.2" \
    "fftw=*=mpi*" \
    "libblas=*=*_openblas" \
    "openblas=*=openmp*" \
    "elpa=*=mpi*" \
    cereal \
    libxc \
    scalapack \
-y    

git clone -b v3.9.0.19 https://gitee.com/deepmodeling/abacus-develop.git $ABACUS_SRC