diff --git a/.workflow/BranchPipeline.yml b/.workflow/BranchPipeline.yml new file mode 100644 index 0000000000000000000000000000000000000000..5f45c174e72c99f5e7edf06823f55509dbc39608 --- /dev/null +++ b/.workflow/BranchPipeline.yml @@ -0,0 +1,52 @@ +version: '1.0' +name: branch-pipeline +displayName: BranchPipeline +stages: + - stage: + name: compile + displayName: 编译 + steps: + - step: build@python + name: build_python + displayName: Python 构建 + pythonVersion: '3.9' + # 非必填字段,开启后表示将构建产物暂存,但不会上传到制品库中,7天后自动清除 + artifacts: + # 构建产物名字,作为产物的唯一标识可向下传递,支持自定义,默认为BUILD_ARTIFACT。在下游可以通过${BUILD_ARTIFACT}方式引用来获取构建物地址 + - name: BUILD_ARTIFACT + # 构建产物获取路径,是指代码编译完毕之后构建物的所在路径 + path: + - ./ + commands: + - python3 -m pip install --upgrade pip + - pip3 config set global.index-url https://pypi.tuna.tsinghua.edu.cn/simple + - pip3 install -r requirements.txt + - python3 ./main.py + - step: publish@general_artifacts + name: publish_general_artifacts + displayName: 上传制品 + # 上游构建任务定义的产物名,默认BUILD_ARTIFACT + dependArtifact: BUILD_ARTIFACT + # 上传到制品库时的制品命名,默认output + artifactName: output + dependsOn: build_python + - stage: + name: release + displayName: 发布 + steps: + - step: publish@release_artifacts + name: publish_release_artifacts + displayName: '发布' + # 上游上传制品任务的产出 + dependArtifact: output + # 发布制品版本号 + version: '1.0.0.0' + # 是否开启版本号自增,默认开启 + autoIncrement: true +triggers: + push: + branches: + exclude: + - master + include: + - .* diff --git a/.workflow/MasterPipeline.yml b/.workflow/MasterPipeline.yml new file mode 100644 index 0000000000000000000000000000000000000000..69cf0367755f2e11a1ce44b60d972078f27d51b7 --- /dev/null +++ b/.workflow/MasterPipeline.yml @@ -0,0 +1,50 @@ +version: '1.0' +name: master-pipeline +displayName: MasterPipeline +stages: + - stage: + name: compile + displayName: 编译 + steps: + - step: build@python + name: build_python + displayName: Python 构建 + pythonVersion: '3.9' + # 非必填字段,开启后表示将构建产物暂存,但不会上传到制品库中,7天后自动清除 + artifacts: + # 构建产物名字,作为产物的唯一标识可向下传递,支持自定义,默认为BUILD_ARTIFACT。在下游可以通过${BUILD_ARTIFACT}方式引用来获取构建物地址 + - name: BUILD_ARTIFACT + # 构建产物获取路径,是指代码编译完毕之后构建物的所在路径 + path: + - ./ + commands: + - python3 -m pip install --upgrade pip + - pip3 config set global.index-url https://pypi.tuna.tsinghua.edu.cn/simple + - pip3 install -r requirements.txt + - python3 ./main.py + - step: publish@general_artifacts + name: publish_general_artifacts + displayName: 上传制品 + # 上游构建任务定义的产物名,默认BUILD_ARTIFACT + dependArtifact: BUILD_ARTIFACT + # 上传到制品库时的制品命名,默认output + artifactName: output + dependsOn: build_python + - stage: + name: release + displayName: 发布 + steps: + - step: publish@release_artifacts + name: publish_release_artifacts + displayName: '发布' + # 上游上传制品任务的产出 + dependArtifact: output + # 发布制品版本号 + version: '1.0.0.0' + # 是否开启版本号自增,默认开启 + autoIncrement: true +triggers: + push: + branches: + include: + - master \ No newline at end of file diff --git a/.workflow/PRPipeline.yml b/.workflow/PRPipeline.yml new file mode 100644 index 0000000000000000000000000000000000000000..e61e401c526f57bfc68feff98a4d05b3044f1b89 --- /dev/null +++ b/.workflow/PRPipeline.yml @@ -0,0 +1,37 @@ +version: '1.0' +name: pr-pipeline +displayName: PRPipeline +stages: + - stage: + name: compile + displayName: 编译 + steps: + - step: build@python + name: build_python + displayName: Python 构建 + pythonVersion: '3.9' + # 非必填字段,开启后表示将构建产物暂存,但不会上传到制品库中,7天后自动清除 + artifacts: + # 构建产物名字,作为产物的唯一标识可向下传递,支持自定义,默认为BUILD_ARTIFACT。在下游可以通过${BUILD_ARTIFACT}方式引用来获取构建物地址 + - name: BUILD_ARTIFACT + # 构建产物获取路径,是指代码编译完毕之后构建物的所在路径 + path: + - ./ + commands: + - python3 -m pip install --upgrade pip + - pip3 config set global.index-url https://pypi.tuna.tsinghua.edu.cn/simple + - pip3 install -r requirements.txt + - python3 ./main.py + - step: publish@general_artifacts + name: publish_general_artifacts + displayName: 上传制品 + # 上游构建任务定义的产物名,默认BUILD_ARTIFACT + dependArtifact: BUILD_ARTIFACT + # 上传到制品库时的制品命名,默认output + artifactName: output + dependsOn: build_python +triggers: + pr: + branches: + include: + - master diff --git a/images/wechat-group-qr.png b/images/wechat-group-qr.png index 87339ea67ae69ba94382257d822c3971039e071f..9c351952dd6e7ecd21b2a4f8970eb966357410dd 100644 Binary files a/images/wechat-group-qr.png and b/images/wechat-group-qr.png differ diff --git a/templates/lammps/2021.5.27/data.lammps.arm.cpu.config b/templates/lammps/2021.5.27/data.lammps.arm.cpu.config index fe27c6cbc2e2756d419515acbc9e1445bbf29ada..1cdfe282f59c12252a6d2099191120fe7a8db37f 100644 --- a/templates/lammps/2021.5.27/data.lammps.arm.cpu.config +++ b/templates/lammps/2021.5.27/data.lammps.arm.cpu.config @@ -4,7 +4,6 @@ [DOWNLOAD] lammps/2021.5.27 https://download.lammps.org/tars/lammps-27May2021.tar.gz - [DEPENDENCY] module purge ./jarvis -install bisheng/2.1.0 com diff --git a/templates/lammps/2021.5.27/lammps.airebo.arm.cpu.config b/templates/lammps/2021.5.27/lammps.airebo.arm.cpu.config new file mode 100644 index 0000000000000000000000000000000000000000..358cb5542d8a8ea40ff2c1a2fa9b0e48acfe886e --- /dev/null +++ b/templates/lammps/2021.5.27/lammps.airebo.arm.cpu.config @@ -0,0 +1,63 @@ +[SERVER] +11.11.11.11 + +[DOWNLOAD] +lammps/2021.5.27 https://download.lammps.org/tars/lammps-27May2021.tar.gz + +[DEPENDENCY] +module purge +./jarvis -install bisheng/2.1.0 com +module use ./software/modulefiles +module load bisheng2/2.1.0 +export CC=clang CXX=clang++ FC=flang +./jarvis -install hmpi/1.1.1 clang +module load hmpi1/1.1.1 +./jarvis -install fftw/3.3.8 clang+mpi +tar -xvf ${JARVIS_DOWNLOAD}/lammps-27May2021.tar.gz + +[ENV] +module purge +module use ./software/modulefiles +module use /workspace/public/software/modules/ +module load bisheng2/2.1.0 +module load hmpi1/1.1.1 +export CC=clang CXX=clang++ FC=flang +module load fftw/3.3.8 + +[APP] +app_name = lammps +build_dir = ./lammps-27May2021/src +binary_dir = $JARVIS_ROOT/lammps-27May2021/src +case_dir = ./workloads/lammps_graphyne_nanotube/airebo/ + +[BUILD] +sed -i '10c\CCFLAGS = -g -O3 -I${JARVIS_ROOT}/software/compiler/bisheng/2.1.0/include/c++/v1 -L${JARVIS_ROOT}/software/compiler/bisheng/2.1.0/lib -std=c++11 -stdlib=libc++ -lc++ -lc++abi' MAKE/Makefile.mpi +sed -i '15c\LINKFLAGS = -g -O -L${JARVIS_ROOT}/software/compiler/bisheng/2.1.0/lib -std=c++11 -stdlib=libc++ -lc++ -lc++abi' MAKE/Makefile.mpi +sed -i '53c\FFT_INC = -DFFT_FFTW -I${JARVIS_ROOT}/software/libs/bisheng2/hmpi1/fftw/3.3.8/include ' MAKE/Makefile.mpi +sed -i '54c\FFT_PATH = -L${JARVIS_ROOT}/software/libs/bisheng2/hmpi1/fftw/3.3.8/lib' MAKE/Makefile.mpi +sed -i '55c\FFT_LIB = -lfftw3' MAKE/Makefile.mpi +make yes-KSPACE +make yes-MPIIO +make yes-MISC +make yes-MOLECULE +make yes-MANYBODY +make yes-USER-REAXC +make mpi -j + +[RUN] +run = mpirun --mca plm_rsh_agent /opt/batch/agent/tools/dstart -np 128 +binary = lmp_mpi -in in.tension -v model_name data.lmp -v rate 0.005 -v T 100 +nodes = 1 + +[BATCH] +#!/bin/bash + +temperatures='100 500 900' +N=15 # +lmp_exec=lmp # +tension_rate=0.005 # + +for T in ${temperatures};do + mpirun -np ${N} ${lmp_exec} -in in.tension -v model_name data.lmp -v rate ${tension_rate} -v T ${T} +done +