diff --git a/Dockerfile.cuda b/Dockerfile.cuda index 6b9b812e1f..7b42580664 100644 --- a/Dockerfile.cuda +++ b/Dockerfile.cuda @@ -3,7 +3,7 @@ FROM nvidia/cuda:12.2.0-devel-ubuntu22.04 RUN apt update && apt install -y --no-install-recommends \ libopenblas-openmp-dev liblapack-dev libscalapack-mpi-dev libfftw3-dev libcereal-dev \ libxc-dev libgtest-dev libgmock-dev libbenchmark-dev python3-numpy \ - bc cmake git g++ make bc time sudo unzip vim wget libopenmpi-dev gfortran libtool-bin + bc cmake git g++ make time sudo unzip vim wget libopenmpi-dev gfortran libtool-bin ENV GIT_SSL_NO_VERIFY=true TERM=xterm-256color \ OMPI_ALLOW_RUN_AS_ROOT=1 OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1 \ diff --git a/Dockerfile.gnu b/Dockerfile.gnu index 23c6b71c5e..693814a545 100644 --- a/Dockerfile.gnu +++ b/Dockerfile.gnu @@ -11,7 +11,7 @@ FROM ubuntu:22.04 RUN apt update && apt install -y --no-install-recommends \ libopenblas-openmp-dev liblapack-dev libscalapack-mpi-dev libelpa-dev libfftw3-dev libcereal-dev \ libxc-dev libgtest-dev libgmock-dev libbenchmark-dev python3-numpy \ - bc cmake git g++ make bc time sudo unzip vim wget gfortran + bc cmake git g++ make time sudo unzip vim wget gfortran # If you wish to use the LLVM compiler, replace 'g++' above with 'clang libomp-dev'. ENV GIT_SSL_NO_VERIFY=true TERM=xterm-256color \ diff --git a/docs/CITATIONS.md b/docs/CITATIONS.md index 5f2508f82a..a25cb3e596 100644 --- a/docs/CITATIONS.md +++ b/docs/CITATIONS.md @@ -14,7 +14,7 @@ The following references are required to be cited when using ABACUS. Specificall *For LCAO and PW basis:* - Weiqing Zhou, Deye Zheng, Qianrui Liu, et al. ABACUS: An Electronic Structure Analysis Package for the AI Era. arXiv preprint arXiv:2501.08697, 2025. + Weiqing Zhou, Daye Zheng, Qianrui Liu, et al. ABACUS: An Electronic Structure Analysis Package for the AI Era. arXiv preprint arXiv:2501.08697, 2025. - **If Stochastic DFT is used:** diff --git a/docs/community/faq.md b/docs/community/faq.md index df5db1ec5b..1888adce1f 100644 --- a/docs/community/faq.md +++ b/docs/community/faq.md @@ -12,6 +12,12 @@ Users are referred to the introduction of features of ABACUS in the [feature list](http://abacus.ustc.edu.cn/features/list.htm). +**2. How to contact the ABACUS community?** + +Users can contact the ABACUS community by join ABACUS WeChat or QQ group. One can quickly join the QQ group via group ID: 759914681 + +If users have any questions or suggestions, please feel free to contact us in group or by raising issue in GitHub repo. + ## Installation ## Setting up jobs diff --git a/docs/quick_start/easy_install.md b/docs/quick_start/easy_install.md index a3e67230cf..aae9bca308 100644 --- a/docs/quick_start/easy_install.md +++ b/docs/quick_start/easy_install.md @@ -1,6 +1,6 @@ # Easy Installation -This guide helps you install ABACUS with basic features. **For DeePKS, DeePMD and Libxc support, or building with `make`, please refer to [the advanced installation guide](../advanced/install.md)** after going through this page. We recommend building ABACUS with `cmake` to avoid dependency issues. We recommend compiling ABACUS (and possibly its requirements) from the source code using the latest compiler for the best performace. You can try [toolchain](#install-requirements-by-toolchain) to install ABACUS and dependencies in a source-code compilation way with convience. You can also deploy ABACUS **without building** by [Docker](#container-deployment) or [conda](#install-by-conda). Please note that ABACUS only supports Linux; for Windows users, please consider using [WSL](https://learn.microsoft.com/en-us/windows/wsl/) or docker. +This guide helps you install ABACUS with basic features. **For DeePKS, DeePMD and Libxc support, or building with `make`, please refer to [the advanced installation guide](../advanced/install.md)** after going through this page. We recommend building ABACUS with `cmake` to avoid dependency issues. We recommend compiling ABACUS (and possibly its requirements) from the source code using the latest compiler for the best performace. You can use [toolchain](#install-by-toolchain) to install ABACUS and dependencies in a source-code compilation way with convience. You can also deploy ABACUS **without building** by [Docker](#container-deployment) or [conda](#install-by-conda). Please note that ABACUS only supports Linux; for Windows users, please consider using [WSL](https://learn.microsoft.com/en-us/windows/wsl/) or docker. ## Get ABACUS source code @@ -12,6 +12,34 @@ ABACUS source code can be obtained via one of the following choices: - Get the source code of a stable version [here](https://github.com/deepmodeling/abacus-develop/releases) - If you have connection issues accessing GitHub, please try out our official [Gitee repo](https://gitee.com/deepmodeling/abacus-develop/): e.g. `git clone https://gitee.com/deepmodeling/abacus-develop.git`. This Gitee repo is updated synchronously with GitHub. +## Update to latest release by git + +Please check the [release page](https://github.com/deepmodeling/abacus-develop/releases) for the release note of a new version. + +It is OK to download the new source code from beginning following the previous step. + +You can update your cloned git repo (from Github or Gitee) in-place with the following commands: + +```bash +git remote -v +# Check if the output contains the line below +# origin https://github.com/deepmodeling/abacus-develop.git (fetch) +# The remote name is marked as "upstream" if you clone the repo from your own fork. + +# Replace "origin" with "upstream" or the remote name corresponding to deepmodeling/abacus-develop if necessary +git fetch origin +git checkout v3.x.x # Replace the tag with the latest version, like v3.10.0 +git describe --tags # Verify if the tag has been successfully checked out +``` + +Then proceed to the [Build and Install](#build-and-install) part. If you encountered errors, try remove the `build` directory first and reconfigure. + +To use the codes under active development: + +```bash +git checkout develop +git pull +``` ## Prerequisites @@ -34,65 +62,83 @@ These requirements support the calculation of plane-wave basis in ABACUS. For LC - [CEREAL](https://uscilab.github.io/cereal/). - [ELPA](https://elpa.mpcdf.mpg.de/) >= 2017 (optional). -## Install requirements +## Install by toolchain -Some of these packages can be installed with popular package management system, such as `apt` and `yum`: +We offer a set of [toolchain](https://github.com/deepmodeling/abacus-develop/tree/develop/toolchain) +scripts to compile and install all the requirements and ABACUS itself +automatically and suitable for machine characteristic in an online or offline way. +The toolchain can be downloaded with ABACUS repo, and users can easily compile the requirements by running *toolchain_[gnu,intel,gcc-aocl,aocc-aocl].sh* and ABACUS itself by running *build_abacus_[gnu,intel,gcc-aocl,aocc-aocl].sh* script in the toolchain directory in `GNU`, `Intel-oneAPI` , `GCC-AMD AOCL` and `AMD AOCC-AOCL` toolchain. +Sometimes, ABACUS by toolchain installation may have better efficient performance due to the suitable compiled dependencies. One should read the [README in toolchain](https://github.com/deepmodeling/abacus-develop/tree/develop/toolchain/README.md) for most of the information before use, and related tutorials can be accessed via ABACUS WeChat platform. + +## Install by conda + +Conda is a package management system with a separated environment, not requiring system privileges. +You can refer to [DeepModeling conda FAQ](https://docs.deepmodeling.com/faq/conda.html) for how to setup a conda environment. +A pre-built ABACUS binary with all requirements is available at [conda-forge](https://anaconda.org/conda-forge/abacus). It supports advanced features including Libxc, LibRI, and DeePKS. Conda will install the GPU-supported version of ABACUS if a valid GPU driver is present. Please refer to [the advanced installation guide](../advanced/install.md) for more details. ```bash -sudo apt update && sudo apt install -y libopenblas-openmp-dev liblapack-dev libscalapack-mpi-dev libelpa-dev libfftw3-dev libcereal-dev libxc-dev g++ make cmake bc git pkgconf -``` +# Install +# We recommend installing ABACUS in a new environment to avoid potential conflicts: +conda create -n abacus_env abacus "libblas=*=*mkl" mpich -c conda-forge -> Installing ELPA by apt only matches requirements on Ubuntu 22.04. For earlier linux distributions, you should build ELPA from source. +# Run +conda activate abacus_env +OMP_NUM_THREADS=1 mpirun -n 4 abacus -We recommend [Intel® oneAPI toolkit](https://software.intel.com/content/www/us/en/develop/tools/oneapi/commercial-base-hpc.html) (former Intel® Parallel Studio) as toolchain. The [Intel® oneAPI Base Toolkit](https://software.intel.com/content/www/us/en/develop/tools/oneapi/all-toolkits.html#base-kit) contains Intel® oneAPI Math Kernel Library (aka `MKL`), including `BLAS`, `LAPACK`, `ScaLAPACK` and `FFTW3`. The [Intel® oneAPI HPC Toolkit](https://software.intel.com/content/www/us/en/develop/tools/oneapi/all-toolkits.html#hpc-kit) contains Intel® MPI Library, and C++ compiler(including MPI compiler). -> Please note that building `elpa` with a different MPI library may cause conflict. -> Don't forget to [set environment variables](https://software.intel.com/content/www/us/en/develop/documentation/get-started-with-intel-oneapi-render-linux/top/configure-your-system.html) before you start! `cmake` will use Intel MKL if the environment variable `MKLROOT` is set. +# Update +conda update -n abacus_env abacus -c conda-forge +``` -Please refer to our [guide](https://github.com/deepmodeling/abacus-develop/wiki/Building-and-Running-ABACUS) on installing requirements. +> If OpenBLAS gives warning about OpenMP threads, please install conda package `"openblas=*=openmp*"` or `"libblas=*=*mkl"`. See [switching BLAS implementation in conda](https://conda-forge.org/docs/maintainer/knowledge_base.html#switching-blas-implementation). -## Install requirements by toolchain +> ABACUS supports `OpenMPI` and `MPICH` variant. Install `mpich` or `openmpi` package to switch MPI library if required. -We offer a set of [toolchain](https://github.com/deepmodeling/abacus-develop/tree/develop/toolchain) -scripts to compile and install all the requirements -automatically and suitable for machine characteristic in an online or offline way. -The toolchain can be downloaded with ABACUS repo, and users can easily compile the requirements by running *toolchain_[gnu,intel].sh* and ABACUS itself by running *build_abacus_[gnu,intel].sh* script in the toolchain directory in both `GNU` and `Intel-oneAPI` toolchain. -Sometimes, ABACUS by toolchain installation may have better efficient performance due to the suitable compiled dependencies. +For more details on building a conda package of ABACUS locally, please refer to the [conda recipe file](https://github.com/deepmodeling/abacus-develop/blob/develop/conda/meta.yaml). -Users should read the README in toolchain directory for most of the information before use, and a tutorial for using this toolchain can be accessed in [bohrium-notebook](https://nb.bohrium.dp.tech/detail/5215742477) as reference. +> Note: The [deepmodeling conda channel](https://anaconda.org/deepmodeling/abacus) offers historical versions of ABACUS. -> Notice: the toolchain is under development, please let we know if you encounter any problem in using this toolchain by raising issue or contacting us. +### Developing with conda +It is possible to build ABACUS from source based on the conda environment. -## Update to latest release by git +```bash +conda create -n abacus_env abacus -c conda-forge +conda activate abacus_env +export CMAKE_PREFIX_PATH=$CONDA_PREFIX:$CMAKE_PREFIX_PATH -Please check the [release page](https://github.com/deepmodeling/abacus-develop/releases) for the release note of a new version. +# By default OpenBLAS is used; run `conda install "blas=*=mkl" mkl_fft mkl-devel -c conda-forge` to switch implementation. +export MKLROOT=$CONDA_PREFIX # If Intel MKL is required. -It is OK to download the new source code from beginning following the previous step. +export CMAKE_PREFIX_PATH=`python -c 'import torch;print(torch.utils.cmake_prefix_path)'`:$CMAKE_PREFIX_PATH # If DEEPKS support is required; +# usually expands to `$CONDA_PREFIX/lib/python3.1/site-packages/torch/share/cmake` +``` -You can update your cloned git repo (from Github or Gitee) in-place with the following commands: +And, follow the instructions in [Build and Install](#build-and-install) part above withou manually setting paths to dependencies. +See [the advanced installation guide](../advanced/install.md) for more features. +Make sure the environment variables are set before running `cmake`. +Possible command: `cmake -B build -DENABLE_MLALGO=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON`. -```bash -git remote -v -# Check if the output contains the line below -# origin https://github.com/deepmodeling/abacus-develop.git (fetch) -# The remote name is marked as "upstream" if you clone the repo from your own fork. -# Replace "origin" with "upstream" or the remote name corresponding to deepmodeling/abacus-develop if necessary -git fetch origin -git checkout v3.x.x # Replace the tag with the latest version, like v3.10.0 -git describe --tags # Verify if the tag has been successfully checked out -``` +## Install ABACUS manually -Then proceed to the [Build and Install](#build-and-install) part. If you encountered errors, try remove the `build` directory first and reconfigure. +### Install requirements -To use the codes under active development: +Some of these packages can be installed with popular package management system via root permission if you have, such as `apt` and `yum`: ```bash -git checkout develop -git pull +sudo apt update && sudo apt install -y libopenblas-openmp-dev liblapack-dev libscalapack-mpi-dev libelpa-dev libfftw3-dev libcereal-dev libxc-dev g++ make cmake bc git pkgconf ``` -## Configure +> Installing ELPA by apt only matches requirements on Ubuntu 22.04. For earlier linux distributions, you should build ELPA from source. + +We recommend [Intel® oneAPI toolkit](https://software.intel.com/content/www/us/en/develop/tools/oneapi/commercial-base-hpc.html) (former Intel® Parallel Studio) as toolchain. The [Intel® oneAPI Base Toolkit](https://software.intel.com/content/www/us/en/develop/tools/oneapi/all-toolkits.html#base-kit) contains Intel® oneAPI Math Kernel Library (aka `MKL`), including `BLAS`, `LAPACK`, `ScaLAPACK` and `FFTW3`. The [Intel® oneAPI HPC Toolkit](https://software.intel.com/content/www/us/en/develop/tools/oneapi/all-toolkits.html#hpc-kit) contains Intel® MPI Library, and C++ compiler(including MPI compiler). +> Please note that building `elpa` with a different MPI library may cause conflict. +> Don't forget to [set environment variables](https://software.intel.com/content/www/us/en/develop/documentation/get-started-with-intel-oneapi-render-linux/top/configure-your-system.html) before you start! `cmake` will use Intel MKL if the environment variable `MKLROOT` is set. + +Please refer to our [guide](https://github.com/deepmodeling/abacus-develop/wiki/Building-and-Running-ABACUS) on installing requirements. + + +### Configure The basic command synopsis is: @@ -139,7 +185,7 @@ Here is an example: CXX=mpiicpx cmake -B build -DCMAKE_INSTALL_PREFIX=~/abacus -DELPA_DIR=~/elpa-2025.01.001/build -DCEREAL_INCLUDE_DIR=~/cereal/include ``` -## Build and Install +### Build and Install After configuring, build and install by: @@ -150,7 +196,9 @@ cmake --install build You can change the number after `-j` on your need: set to the number of CPU cores(`nproc`) to reduce compilation time. -## Run +## Run ABACUS + +### Load ABACUS If ABACUS is installed into a custom directory using `CMAKE_INSTALL_PREFIX`, please add it to your environment variable `PATH` to locate the correct executable. *(Note: `my-install-dir` should be changed to the location of your installed abacus:`/home/your-path/abacus/bin/`.)* @@ -165,6 +213,14 @@ If ABACUS is installed by toolchain, there will be an environment script in the source /path/to/abacus/toolchain/abacus_env.sh ``` +If ABACUS is installed by conda, please make sure the conda environment is activated before running ABACUS. + +```bash +conda activate abacus_env +``` + +### Run with Parallelism Setting + Please set OpenMP threads by setting environment variable: ```bash @@ -215,64 +271,16 @@ For online development environment, we support [GitHub Codespaces](https://githu We also support [Gitpod](https://www.gitpod.io/): [Open in Gitpod](https://gitpod.io/#https://github.com/deepmodeling/abacus-develop) -## Install by conda - -Conda is a package management system with a separated environment, not requiring system privileges. -You can refer to [DeepModeling conda FAQ](https://docs.deepmodeling.com/faq/conda.html) for how to setup a conda environment. -A pre-built ABACUS binary with all requirements is available at [conda-forge](https://anaconda.org/conda-forge/abacus). It supports advanced features including Libxc, LibRI, and DeePKS. Conda will install the GPU-supported version of ABACUS if a valid GPU driver is present. Please refer to [the advanced installation guide](../advanced/install.md) for more details. - -```bash -# Install -# We recommend installing ABACUS in a new environment to avoid potential conflicts: -conda create -n abacus_env abacus "libblas=*=*mkl" mpich -c conda-forge - -# Run -conda activate abacus_env -OMP_NUM_THREADS=1 mpirun -n 4 abacus - -# Update -conda update -n abacus_env abacus -c conda-forge -``` - -> If OpenBLAS gives warning about OpenMP threads, please install conda package `"openblas=*=openmp*"` or `"libblas=*=*mkl"`. See [switching BLAS implementation in conda](https://conda-forge.org/docs/maintainer/knowledge_base.html#switching-blas-implementation). - -> ABACUS supports `OpenMPI` and `MPICH` variant. Install `mpich` or `openmpi` package to switch MPI library if required. - -For more details on building a conda package of ABACUS locally, please refer to the [conda recipe file](https://github.com/deepmodeling/abacus-develop/blob/develop/conda/meta.yaml). - -> Note: The [deepmodeling conda channel](https://anaconda.org/deepmodeling/abacus) offers historical versions of ABACUS. - -### Developing with conda - -It is possible to build ABACUS from source based on the conda environment. - -```bash -conda create -n abacus_env abacus -c conda-forge -conda activate abacus_env -export CMAKE_PREFIX_PATH=$CONDA_PREFIX:$CMAKE_PREFIX_PATH - -# By default OpenBLAS is used; run `conda install "blas=*=mkl" mkl_fft mkl-devel -c conda-forge` to switch implementation. -export MKLROOT=$CONDA_PREFIX # If Intel MKL is required. - -export CMAKE_PREFIX_PATH=`python -c 'import torch;print(torch.utils.cmake_prefix_path)'`:$CMAKE_PREFIX_PATH # If DEEPKS support is required; -# usually expands to `$CONDA_PREFIX/lib/python3.1/site-packages/torch/share/cmake` -``` - -And, follow the instructions in [Build and Install](#build-and-install) part above withou manually setting paths to dependencies. -See [the advanced installation guide](../advanced/install.md) for more features. -Make sure the environment variables are set before running `cmake`. -Possible command: `cmake -B build -DENABLE_MLALGO=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON`. - ## Command line options Users can check the version of ABACUS by running the command `abacus --version`, the result will be like: ``` -ABACUS version v3.6.5 +ABACUS version v3.9.0.2 ``` Users may check the correctness of the setting of parameters in the `INPUT` file by running the command `abacus --check-input`, the result will be like: ``` - ABACUS v3.6.5 + ABACUS v3.9.0.2 Atomic-orbital Based Ab-initio Computation at UStc diff --git a/toolchain/scripts/stage1/install_mpich.sh b/toolchain/scripts/stage1/install_mpich.sh index cafda9200d..c0909b4a9c 100755 --- a/toolchain/scripts/stage1/install_mpich.sh +++ b/toolchain/scripts/stage1/install_mpich.sh @@ -81,6 +81,8 @@ case "${with_mpich}" in MPICC="" \ FFLAGS="${FCFLAGS} ${compat_flag}" \ FCFLAGS="${FCFLAGS} ${compat_flag}" \ + --without-x \ + --enable-gl=no \ --with-device=${MPICH_DEVICE} \ > configure.log 2>&1 || tail -n ${LOG_LINES} configure.log make -j $(get_nprocs) > make.log 2>&1 || tail -n ${LOG_LINES} make.log @@ -90,19 +92,19 @@ case "${with_mpich}" in fi if [ "${PACK_RUN}" = "__TRUE__" ]; then echo "--pack-run mode specified, skip system check" - else - check_dir "${pkg_install_dir}/bin" - check_dir "${pkg_install_dir}/lib" - check_dir "${pkg_install_dir}/include" - check_install ${pkg_install_dir}/bin/mpiexec "mpich" && MPIRUN="${pkg_install_dir}/bin/mpiexec" || exit 1 - check_install ${pkg_install_dir}/bin/mpicc "mpich" && MPICC="${pkg_install_dir}/bin/mpicc" || exit 1 - check_install ${pkg_install_dir}/bin/mpicxx "mpich" && MPICXX="${pkg_install_dir}/bin/mpicxx" || exit 1 - check_install ${pkg_install_dir}/bin/mpifort "mpich" && MPIFC="${pkg_install_dir}/bin/mpifort" || exit 1 - MPIFORT="${MPIFC}" - MPIF77="${MPIFC}" - MPICH_CFLAGS="-I'${pkg_install_dir}/include'" - MPICH_LDFLAGS="-L'${pkg_install_dir}/lib' -Wl,-rpath,'${pkg_install_dir}/lib'" + exit 0 fi + check_dir "${pkg_install_dir}/bin" + check_dir "${pkg_install_dir}/lib" + check_dir "${pkg_install_dir}/include" + check_install ${pkg_install_dir}/bin/mpiexec "mpich" && MPIRUN="${pkg_install_dir}/bin/mpiexec" || exit 1 + check_install ${pkg_install_dir}/bin/mpicc "mpich" && MPICC="${pkg_install_dir}/bin/mpicc" || exit 1 + check_install ${pkg_install_dir}/bin/mpicxx "mpich" && MPICXX="${pkg_install_dir}/bin/mpicxx" || exit 1 + check_install ${pkg_install_dir}/bin/mpifort "mpich" && MPIFC="${pkg_install_dir}/bin/mpifort" || exit 1 + MPIFORT="${MPIFC}" + MPIF77="${MPIFC}" + MPICH_CFLAGS="-I'${pkg_install_dir}/include'" + MPICH_LDFLAGS="-L'${pkg_install_dir}/lib' -Wl,-rpath,'${pkg_install_dir}/lib'" ;; __SYSTEM__) echo "==================== Finding MPICH from system paths ====================" @@ -176,9 +178,9 @@ EOF prepend_path PATH "${pkg_install_dir}/bin" export PATH="${pkg_install_dir}/bin":\${PATH} export LD_LIBRARY_PATH="${pkg_install_dir}/lib":\${LD_LIBRARY_PATH} -export LD_RUN_PATH "${pkg_install_dir}/lib":\${LD_RUN_PATH} -export LIBRARY_PATH "${pkg_install_dir}/lib":\${LIBRARY_PATH} -export CPATH "${pkg_install_dir}/include":\${CPATH} +export LD_RUN_PATH="${pkg_install_dir}/lib":\${LD_RUN_PATH} +export LIBRARY_PATH="${pkg_install_dir}/lib":\${LIBRARY_PATH} +export CPATH="${pkg_install_dir}/include":\${CPATH} EOF fi cat "${BUILDDIR}/setup_mpich" >> ${SETUPFILE} @@ -189,6 +191,8 @@ cat << EOF >> ${INSTALLDIR}/lsan.supp # MPICH 3.3.2 with GCC 10.3.0 leak:MPIR_Find_local_and_external leak:MPIU_Find_local_and_external +# MPICH 4.2.3 +leak:MPL_malloc EOF load "${BUILDDIR}/setup_mpich" diff --git a/toolchain/toolchain_gnu.sh b/toolchain/toolchain_gnu.sh index 23176722b4..44cfbe4b36 100755 --- a/toolchain/toolchain_gnu.sh +++ b/toolchain/toolchain_gnu.sh @@ -66,6 +66,7 @@ PACK_RUN_MODE="no" # Set to "yes" to enable pack-run mode CMAKE_VERSION="main" # main=3.31.7, alt=3.30.5 OPENMPI_VERSION="main" # main=5.0.8, alt=4.1.6 +MPICH_VERSION="main" # main=4.1.6, alt=4.1.5 OPENBLAS_VERSION="main" # main=0.3.30, alt=0.3.27 ELPA_VERSION="main" # main=2025.06.001, alt=2024.05.001 LIBXC_VERSION="main" # main=7.0.0, alt=6.2.2 @@ -104,6 +105,7 @@ exec ./install_abacus_toolchain_new.sh \ --with-4th-openmpi="$WITH_4TH_OPENMPI" \ --package-version cmake:"$CMAKE_VERSION" \ --package-version openmpi:"$OPENMPI_VERSION" \ + --package-version mpich:"$MPICH_VERSION" \ --package-version openblas:"$OPENBLAS_VERSION" \ --package-version elpa:"$ELPA_VERSION" \ --package-version libxc:"$LIBXC_VERSION" \