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Precommit: Format toolchain scripts #8213

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a0fa228
Precommit: Prettify toolchain scripts
Growl1234 Oct 22, 2026
556eeea
Toolchain: CMake arguments in Linux build scripts
Growl1234 Oct 22, 2026
5b62d9c
Use quote vars
Growl1234 Oct 22, 2026
282bb24
Apply case indent
Growl1234 Oct 23, 2026
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5 changes: 5 additions & 0 deletions .pre-commit-config.yaml
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Original file line number Diff line number Diff line change
Expand Up @@ -15,6 +15,11 @@ repos:
hooks:
- id: cmake-format
additional_dependencies: [pyyaml]
- repo: https://github.com/scop/pre-commit-shfmt
rev: v3.14.1-1
hooks:
- id: shfmt
args: [--write, --language-dialect=bash, --indent=2, --case-indent]
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- repo: local
hooks:
- id: abacus-agent-governance
Expand Down
101 changes: 53 additions & 48 deletions toolchain/build_abacus_aocc-aocl.sh
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Original file line number Diff line number Diff line change
Expand Up @@ -12,33 +12,33 @@

ABACUS_DIR=..
TOOL=$(pwd)
INSTALL_DIR=$TOOL/install
source $INSTALL_DIR/setup
cd $ABACUS_DIR
INSTALL_DIR="${TOOL}/install"
source "${INSTALL_DIR}/setup"
cd "${ABACUS_DIR}"
ABACUS_DIR=$(pwd)
#AOCLhome=/opt/aocl-linux-aocc-5.0.0/5.0.0/aocl/ # user should specify this parameter to the aocl installation path

BUILD_DIR=build_abacus_aocc_aocl
rm -rf $BUILD_DIR
rm -rf "${BUILD_DIR}"

PREFIX=$ABACUS_DIR
CEREAL=${CEREAL_ROOT}/include
LAPACK=$AOCLhome/lib
SCALAPACK=$AOCLhome/lib
FFTW3=$AOCLhome
LIBRI=${LIBRI_ROOT}
LIBCOMM=${LIBCOMM_ROOT}
USE_CUDA=OFF # set ON to enable gpu-abacus
# NEP_DIR=$INSTALL_DIR/NEP_CPU-main
# LIBTORCH=$INSTALL_DIR/libtorch-2.1.2/share/cmake/Torch
# LIBNPY=$INSTALL_DIR/libnpy-1.0.1/include
# DEEPMD=$HOME/apps/anaconda3/envs/deepmd
PREFIX="${ABACUS_DIR}"
CEREAL="${CEREAL_ROOT}/include"
LAPACK="${AOCLhome}/lib"
SCALAPACK="${AOCLhome}/lib"
FFTW3="${AOCLhome}"
LIBRI="${LIBRI_ROOT}"
LIBCOMM="${LIBCOMM_ROOT}"
USE_CUDA=OFF # set ON to enable gpu-abacus
# NEP_DIR="${INSTALL_DIR}/NEP_CPU-main"
# LIBTORCH="${INSTALL_DIR}/libtorch-2.1.2/share/cmake/Torch"
# LIBNPY="${INSTALL_DIR}/libnpy-1.0.1/include"
# DEEPMD="${HOME}/apps/anaconda3/envs/deepmd"

NUM_JOBS="$(nproc)"
while [[ $# -gt 0 ]]; do
case $1 in
case "${1}" in
-j)
if [[ -n "$2" && "$2" =~ ^[0-9]+$ ]]; then
if [[ -n "${2}" && "${2}" =~ ^[0-9]+$ ]]; then
NUM_JOBS="${2}"
shift 2
else
Expand All @@ -51,52 +51,57 @@ while [[ $# -gt 0 ]]; do
shift
;;
*)
echo "ERROR: Unsupported argument: $1" >&2
echo "Usage: $0 [-j N|-jN]" >&2
echo "ERROR: Unsupported argument: ${1}" >&2
echo "Usage: ${0} [-j N|-jN]" >&2
exit 1
;;
esac
done

# if clang++ have problem, switch back to g++

cmake -B $BUILD_DIR -DCMAKE_INSTALL_PREFIX=$PREFIX \
-DCMAKE_CXX_COMPILER=clang++ \
-DMPI_CXX_COMPILER=mpicxx \
-DLAPACK_DIR=$LAPACK \
-DSCALAPACK_DIR=$SCALAPACK \
-DFFTW3_DIR=$FFTW3 \
-DCEREAL_INCLUDE_DIR=$CEREAL \
-DENABLE_LCAO=ON \
-DENABLE_LIBXC=ON \
-DENABLE_OPENMP=ON \
-DENABLE_ELPA=ON \
-DENABLE_JSON=ON \
-DENABLE_LIBRI=ON \
-DLIBRI_DIR=$LIBRI \
-DLIBCOMM_DIR=$LIBCOMM \
-DUSE_CUDA=$USE_CUDA \
# -DCMAKE_CUDA_COMPILER=/path/to/cuda/bin/nvcc \
# -DNEP_DIR=$NEP_DIR \
# -DENABLE_MLALGO=1 \
# -DTorch_DIR=$LIBTORCH \
# -Dlibnpy_INCLUDE_DIR=$LIBNPY \
# -DDeePMD_DIR=$DEEPMD \
# -DENABLE_CUSOLVERMP=ON \
cmake_args=(
-B "${BUILD_DIR}"
-DCMAKE_INSTALL_PREFIX="${PREFIX}"
-DCMAKE_CXX_COMPILER=clang++
-DMPI_CXX_COMPILER=mpicxx
-DLAPACK_DIR="${LAPACK}"
-DSCALAPACK_DIR="${SCALAPACK}"
-DFFTW3_DIR="${FFTW3}"
-DCEREAL_INCLUDE_DIR="${CEREAL}"
-DENABLE_LCAO=ON
-DENABLE_LIBXC=ON
-DENABLE_OPENMP=ON
-DENABLE_ELPA=ON
-DENABLE_JSON=ON
-DENABLE_LIBRI=ON
-DLIBRI_DIR="${LIBRI}"
-DLIBCOMM_DIR="${LIBCOMM}"
-DUSE_CUDA="${USE_CUDA}"
# -DNEP_DIR="${NEP_DIR}"
# -DTorch_DIR="${LIBTORCH}"
# -DDeePMD_DIR="${DEEPMD}"
# -DENABLE_MLALGO=1
# -DCMAKE_CUDA_COMPILER=/path/to/cuda/bin/nvcc
# -Dlibnpy_INCLUDE_DIR="${LIBNPY}"
# -DENABLE_CUSOLVERMP=ON
)

cmake --build $BUILD_DIR --target install -j "${NUM_JOBS}"
cmake "${cmake_args[@]}"
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cmake --build "${BUILD_DIR}" --target install -j "${NUM_JOBS}"

# generate abacus_env.sh
cat << EOF > "${TOOL}/abacus_env.sh"
cat <<EOF >"${TOOL}/abacus_env.sh"
#!/bin/bash
source $INSTALL_DIR/setup
source "${INSTALL_DIR}/setup"
export PATH="${PREFIX}/bin":\${PATH}
EOF

# generate information
cat << EOF
cat <<EOF
========================== usage =========================
Done!
To use the installed ABACUS version
You need to source ${TOOL}/abacus_env.sh first !
You need to source "${TOOL}/abacus_env.sh" first !
EOF
97 changes: 51 additions & 46 deletions toolchain/build_abacus_gcc-aocl.sh
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Original file line number Diff line number Diff line change
Expand Up @@ -12,32 +12,32 @@

ABACUS_DIR=..
TOOL=$(pwd)
INSTALL_DIR=$TOOL/install
source $INSTALL_DIR/setup
cd $ABACUS_DIR
INSTALL_DIR="${TOOL}/install"
source "${INSTALL_DIR}/setup"
cd "${ABACUS_DIR}"
ABACUS_DIR=$(pwd)
#AOCLhome=/opt/aocl-linux-aocc-5.0.0/5.0.0/aocl/ # user should specify this parameter to the aocl installation path

BUILD_DIR=build_abacus_gcc_aocl
rm -rf $BUILD_DIR
rm -rf "${BUILD_DIR}"

PREFIX=$ABACUS_DIR
LAPACK=$AOCLhome/lib
SCALAPACK=$AOCLhome/lib
FFTW3=$AOCLhome
LIBRI=${LIBRI_ROOT}
LIBCOMM=${LIBCOMM_ROOT}
USE_CUDA=OFF # set ON to enable gpu-abacus
# NEP_DIR=$INSTALL_DIR/NEP_CPU-main
# LIBTORCH=$INSTALL_DIR/libtorch-2.1.2/share/cmake/Torch
# LIBNPY=$INSTALL_DIR/libnpy-1.0.1/include
# DEEPMD=$HOME/apps/anaconda3/envs/deepmd
PREFIX="${ABACUS_DIR}"
LAPACK="${AOCLhome}/lib"
SCALAPACK="${AOCLhome}/lib"
FFTW3="${AOCLhome}"
LIBRI="${LIBRI_ROOT}"
LIBCOMM="${LIBCOMM_ROOT}"
USE_CUDA=OFF # set ON to enable gpu-abacus
# NEP_DIR="${INSTALL_DIR}/NEP_CPU-main"
# LIBTORCH="${INSTALL_DIR}/libtorch-2.1.2/share/cmake/Torch"
# LIBNPY="${INSTALL_DIR}/libnpy-1.0.1/include"
# DEEPMD="${HOME}/apps/anaconda3/envs/deepmd"

NUM_JOBS="$(nproc)"
while [[ $# -gt 0 ]]; do
case $1 in
case "${1}" in
-j)
if [[ -n "$2" && "$2" =~ ^[0-9]+$ ]]; then
if [[ -n "${2}" && "${2}" =~ ^[0-9]+$ ]]; then
NUM_JOBS="${2}"
shift 2
else
Expand All @@ -50,49 +50,54 @@ while [[ $# -gt 0 ]]; do
shift
;;
*)
echo "ERROR: Unsupported argument: $1" >&2
echo "Usage: $0 [-j N|-jN]" >&2
echo "ERROR: Unsupported argument: ${1}" >&2
echo "Usage: ${0} [-j N|-jN]" >&2
exit 1
;;
esac
done

cmake -B $BUILD_DIR -DCMAKE_INSTALL_PREFIX=$PREFIX \
-DCMAKE_CXX_COMPILER=g++ \
-DMPI_CXX_COMPILER=mpicxx \
-DLAPACK_DIR=$LAPACK \
-DSCALAPACK_DIR=$SCALAPACK \
-DFFTW3_DIR=$FFTW3 \
-DENABLE_LCAO=ON \
-DENABLE_LIBXC=ON \
-DENABLE_OPENMP=ON \
-DENABLE_ELPA=ON \
-DENABLE_JSON=ON \
-DENABLE_LIBRI=ON \
-DLIBRI_DIR=$LIBRI \
-DLIBCOMM_DIR=$LIBCOMM \
-DUSE_CUDA=$USE_CUDA \
# -DCMAKE_CUDA_COMPILER=/path/to/cuda/bin/nvcc \
# -DNEP_DIR=$NEP_DIR \
# -DENABLE_MLALGO=1 \
# -DTorch_DIR=$LIBTORCH \
# -Dlibnpy_INCLUDE_DIR=$LIBNPY \
# -DDeePMD_DIR=$DEEPMD \
# -DENABLE_CUSOLVERMP=ON \
cmake_args=(
-B "${BUILD_DIR}"
-DCMAKE_INSTALL_PREFIX="${PREFIX}"
-DCMAKE_CXX_COMPILER=g++
-DMPI_CXX_COMPILER=mpicxx
-DLAPACK_DIR="${LAPACK}"
-DSCALAPACK_DIR="${SCALAPACK}"
-DFFTW3_DIR="${FFTW3}"
-DENABLE_LCAO=ON
-DENABLE_LIBXC=ON
-DENABLE_OPENMP=ON
-DENABLE_ELPA=ON
-DENABLE_JSON=ON
-DENABLE_LIBRI=ON
-DLIBRI_DIR="${LIBRI}"
-DLIBCOMM_DIR="${LIBCOMM}"
-DUSE_CUDA="${USE_CUDA}"
# -DNEP_DIR="${NEP_DIR}"
# -DTorch_DIR="${LIBTORCH}"
# -DDeePMD_DIR="${DEEPMD}"
# -DENABLE_MLALGO=1
# -DCMAKE_CUDA_COMPILER=/path/to/cuda/bin/nvcc
# -Dlibnpy_INCLUDE_DIR="${LIBNPY}"
# -DENABLE_CUSOLVERMP=ON
)

cmake --build $BUILD_DIR --target install -j "${NUM_JOBS}"
cmake "${cmake_args[@]}"

cmake --build "${BUILD_DIR}" --target install -j "${NUM_JOBS}"

# generate abacus_env.sh
cat << EOF > "${TOOL}/abacus_env.sh"
cat <<EOF >"${TOOL}/abacus_env.sh"
#!/bin/bash
source $INSTALL_DIR/setup
source "${INSTALL_DIR}/setup"
export PATH="${PREFIX}/bin":\${PATH}
EOF

# generate information
cat << EOF
cat <<EOF
========================== usage =========================
Done!
To use the installed ABACUS version
You need to source ${TOOL}/abacus_env.sh first !
You need to source "${TOOL}/abacus_env.sh" first !
EOF
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