From f167825a68d052ab592b33b8a7e7f14a824f062b Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Sun, 24 Sep 2023 01:21:03 -0400 Subject: [PATCH] bump LAMMPS version to stable_2Aug2023_update1 --- backend/dynamic_metadata.py | 3 +-- doc/install/install-lammps.md | 18 +++++++++--------- pyproject.toml | 4 ++-- source/install/build_cc.sh | 2 +- source/install/build_from_c.sh | 2 +- source/install/build_lammps.sh | 2 +- source/install/test_cc.sh | 2 +- source/install/test_cc_local.sh | 2 +- 8 files changed, 17 insertions(+), 18 deletions(-) diff --git a/backend/dynamic_metadata.py b/backend/dynamic_metadata.py index 1270b6031e..fa40d332cf 100644 --- a/backend/dynamic_metadata.py +++ b/backend/dynamic_metadata.py @@ -55,8 +55,7 @@ def dynamic_metadata( "sphinxcontrib-bibtex", ], "lmp": [ - "lammps~=2023.8.2.0.0; platform_system=='Linux'", - "lammps~=2023.8.2.0.0; platform_system!='Linux'", + "lammps~=2023.8.2.1.0", *find_libpython_requires, ], "ipi": [ diff --git a/doc/install/install-lammps.md b/doc/install/install-lammps.md index 80d02d3dfa..d9d6a28bc6 100644 --- a/doc/install/install-lammps.md +++ b/doc/install/install-lammps.md @@ -14,12 +14,12 @@ make lammps DeePMD-kit will generate a module called `USER-DEEPMD` in the `build` directory, which supports either double or single float precision interface. Now download the LAMMPS code, and uncompress it. ```bash cd /some/workspace -wget https://github.com/lammps/lammps/archive/stable_2Aug2023.tar.gz -tar xf stable_2Aug2023.tar.gz +wget https://github.com/lammps/lammps/archive/stable_2Aug2023_update1.tar.gz +tar xf stable_2Aug2023_update1.tar.gz ``` -The source code of LAMMPS is stored in the directory `lammps-stable_2Aug2023`. Now go into the LAMMPS code and copy the DeePMD-kit module like this +The source code of LAMMPS is stored in the directory `lammps-stable_2Aug2023_update1`. Now go into the LAMMPS code and copy the DeePMD-kit module like this ```bash -cd lammps-stable_2Aug2023/src/ +cd lammps-stable_2Aug2023_update1/src/ cp -r $deepmd_source_dir/source/build/USER-DEEPMD . make yes-kspace make yes-extra-fix @@ -46,15 +46,15 @@ Starting from `8Apr2021`, LAMMPS also provides a plugin mode, allowing one to bu Now download the LAMMPS code (`8Apr2021` or later), and uncompress it: ```bash cd /some/workspace -wget https://github.com/lammps/lammps/archive/stable_2Aug2023.tar.gz -tar xf stable_2Aug2023.tar.gz +wget https://github.com/lammps/lammps/archive/stable_2Aug2023_update1.tar.gz +tar xf stable_2Aug2023_update1.tar.gz ``` -The source code of LAMMPS is stored in the directory `lammps-stable_2Aug2023`. The directory of the source code should be specified as the CMAKE argument `LAMMPS_SOURCE_ROOT` during installation of the DeePMD-kit C++ interface. Now go into the LAMMPS directory and create a directory called `build` +The source code of LAMMPS is stored in the directory `lammps-stable_2Aug2023_update1`. The directory of the source code should be specified as the CMAKE argument `LAMMPS_SOURCE_ROOT` during installation of the DeePMD-kit C++ interface. Now go into the LAMMPS directory and create a directory called `build` ```bash -mkdir -p lammps-stable_2Aug2023/build/ -cd lammps-stable_2Aug2023/build/ +mkdir -p lammps-stable_2Aug2023_update1/build/ +cd lammps-stable_2Aug2023_update1/build/ ``` Now build LAMMPS. Note that `PLUGIN` and `KSPACE` packages must be enabled, and `BUILD_SHARED_LIBS` must be set to `yes`. You can install any other package you want. ```bash diff --git a/pyproject.toml b/pyproject.toml index f14de6f85e..6c2d5d0601 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -117,7 +117,7 @@ manylinux-x86_64-image = "quay.io/pypa/manylinux_2_28_x86_64:2022-11-19-1b19e81" manylinux-aarch64-image = "quay.io/pypa/manylinux_2_28_aarch64:2022-11-19-1b19e81" [tool.cibuildwheel.macos] -environment = { PIP_PREFER_BINARY="1", DP_LAMMPS_VERSION="stable_2Aug2023", DP_ENABLE_IPI="1" } +environment = { PIP_PREFER_BINARY="1", DP_LAMMPS_VERSION="stable_2Aug2023_update1", DP_ENABLE_IPI="1" } before-all = [ """if [[ "$CIBW_BUILD" != *macosx_arm64* ]]; then brew install mpich; fi""", ] @@ -129,7 +129,7 @@ repair-wheel-command = """if [[ "$CIBW_BUILD" == *macosx_arm64* ]]; then rm -rf [tool.cibuildwheel.linux] repair-wheel-command = "auditwheel repair --exclude libtensorflow_framework.so.2 --exclude libtensorflow_framework.so.1 --exclude libtensorflow_framework.so --exclude _pywrap_tensorflow_internal.so --exclude libtensorflow_cc.so.2 -w {dest_dir} {wheel}" environment-pass = ["CIBW_BUILD", "DP_VARIANT"] -environment = { PIP_PREFER_BINARY="1", DP_VARIANT="cuda", DP_LAMMPS_VERSION="stable_2Aug2023", DP_ENABLE_IPI="1", MPI_HOME="/usr/lib64/mpich", PATH="/usr/lib64/mpich/bin:$PATH" } +environment = { PIP_PREFER_BINARY="1", DP_VARIANT="cuda", DP_LAMMPS_VERSION="stable_2Aug2023_update1", DP_ENABLE_IPI="1", MPI_HOME="/usr/lib64/mpich", PATH="/usr/lib64/mpich/bin:$PATH" } before-all = [ """{ if [ "$(uname -m)" = "x86_64" ] ; then curl https://developer.download.nvidia.com/compute/cuda/11.8.0/local_installers/cuda_11.8.0_520.61.05_linux.run -O && bash cuda_11.8.0_520.61.05_linux.run --silent --toolkit; fi }""", "yum install -y mpich-devel", diff --git a/source/install/build_cc.sh b/source/install/build_cc.sh index bfa3cd1ce4..74e3835b74 100755 --- a/source/install/build_cc.sh +++ b/source/install/build_cc.sh @@ -20,7 +20,7 @@ NPROC=$(nproc --all) BUILD_TMP_DIR=${SCRIPT_PATH}/../build mkdir -p ${BUILD_TMP_DIR} cd ${BUILD_TMP_DIR} -cmake -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -DUSE_TF_PYTHON_LIBS=TRUE ${CUDA_ARGS} -DLAMMPS_VERSION=stable_2Aug2023 .. +cmake -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -DUSE_TF_PYTHON_LIBS=TRUE ${CUDA_ARGS} -DLAMMPS_VERSION=stable_2Aug2023_update1 .. cmake --build . -j${NPROC} cmake --install . diff --git a/source/install/build_from_c.sh b/source/install/build_from_c.sh index 3a48d3d46c..cd0aeca089 100755 --- a/source/install/build_from_c.sh +++ b/source/install/build_from_c.sh @@ -13,7 +13,7 @@ NPROC=$(nproc --all) BUILD_TMP_DIR=${SCRIPT_PATH}/../build mkdir -p ${BUILD_TMP_DIR} cd ${BUILD_TMP_DIR} -cmake -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -DDEEPMD_C_ROOT=${DEEPMD_C_ROOT} -DLAMMPS_VERSION=stable_2Aug2023 .. +cmake -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -DDEEPMD_C_ROOT=${DEEPMD_C_ROOT} -DLAMMPS_VERSION=stable_2Aug2023_update1 .. cmake --build . -j${NPROC} cmake --install . cmake --build . --target=lammps diff --git a/source/install/build_lammps.sh b/source/install/build_lammps.sh index 292d226f8a..6798212086 100755 --- a/source/install/build_lammps.sh +++ b/source/install/build_lammps.sh @@ -14,7 +14,7 @@ BUILD_TMP_DIR=${SCRIPT_PATH}/../build_lammps mkdir -p ${BUILD_TMP_DIR} cd ${BUILD_TMP_DIR} # download LAMMMPS -LAMMPS_VERSION=stable_2Aug2023 +LAMMPS_VERSION=stable_2Aug2023_update1 if [ ! -d "lammps-${LAMMPS_VERSION}" ]; then curl -L -o lammps.tar.gz https://github.com/lammps/lammps/archive/refs/tags/${LAMMPS_VERSION}.tar.gz tar vxzf lammps.tar.gz diff --git a/source/install/test_cc.sh b/source/install/test_cc.sh index c874e3bf6c..0a8700b275 100755 --- a/source/install/test_cc.sh +++ b/source/install/test_cc.sh @@ -17,7 +17,7 @@ INSTALL_PREFIX=${SCRIPT_PATH}/../../dp_test BUILD_TMP_DIR=${SCRIPT_PATH}/../build_tests mkdir -p ${BUILD_TMP_DIR} cd ${BUILD_TMP_DIR} -cmake -DINSTALL_TENSORFLOW=TRUE -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -DTENSORFLOW_ROOT=${INSTALL_PREFIX} -DBUILD_TESTING:BOOL=TRUE -DLAMMPS_VERSION=stable_2Aug2023 ${CUDA_ARGS} .. +cmake -DINSTALL_TENSORFLOW=TRUE -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -DTENSORFLOW_ROOT=${INSTALL_PREFIX} -DBUILD_TESTING:BOOL=TRUE -DLAMMPS_VERSION=stable_2Aug2023_update1 ${CUDA_ARGS} .. cmake --build . -j${NPROC} cmake --install . ctest --output-on-failure diff --git a/source/install/test_cc_local.sh b/source/install/test_cc_local.sh index 49f221825b..74477a8c2a 100755 --- a/source/install/test_cc_local.sh +++ b/source/install/test_cc_local.sh @@ -18,7 +18,7 @@ INSTALL_PREFIX=${SCRIPT_PATH}/../../dp_test BUILD_TMP_DIR=${SCRIPT_PATH}/../build_tests mkdir -p ${BUILD_TMP_DIR} cd ${BUILD_TMP_DIR} -cmake -DINSTALL_TENSORFLOW=FALSE -DUSE_TF_PYTHON_LIBS=TRUE -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -DBUILD_TESTING:BOOL=TRUE -DLAMMPS_VERSION=stable_2Aug2023 ${CUDA_ARGS} .. +cmake -DINSTALL_TENSORFLOW=FALSE -DUSE_TF_PYTHON_LIBS=TRUE -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -DBUILD_TESTING:BOOL=TRUE -DLAMMPS_VERSION=stable_2Aug2023_update1 ${CUDA_ARGS} .. cmake --build . -j${NPROC} cmake --install . ctest --output-on-failure