docker run -it --rm --gpus all --shm-size=1g --ulimit memlock=-1 nvcr.io/hpc/deepmd-kit:2.1.1 Fetch the DeePMD-kit example data git clone https://github.com/deepmodeling/deepmd-kit.git Train the example cd deepmd-kit/examples/water/se_e2_a dp train input.json ...
git config --global user.name userName git config --global user.email userEmail 分支26 标签77 贡献代码 同步代码 Jinzhe Zengfix(pt): optimize createNlistTensor (#4403)2303ff02个月前 3140 次提交 提交取消 提示:由于 Git 不支持空文件夾,创建文件夹后会生成空的 .keep 文件 ...
首先自行安装openmpi或者mpich,本人测试时用的openmpi,未对效率进行详细对比 git clone https://github.com/mpi4py/mpi4py.git mpi4py cd mpi4py python setup.py build python setup.py install Horovod git clone https://github.com/horovod/horovod.git horovod cd horovod git submodule update --init --...
conda install deepmd-kit=*=*gpu lammps-dp=*=*gpu -c deepmodeling 将gpu改为cpu即可安装CPU版: conda install deepmd-kit=*=*cpu lammps-dp=*=*cpu -c deepmodeling 如需指定版本,需将两个等号中间的*号改为版本号(目前有1.0.1和0.12.8): conda install deepmd-kit=1.0.1=*cpu lammps-dp=1.0.1...
DeePMD-kit is a package written in Python/C++, designed to minimize the effort required to build deep learning-based model of interatomic potential energy and force field and to perform molecular dynamics (MD). This brings new hopes to addressing the accuracy-versus-efficiency dilemma in molecular...
DeePMD-kit v2.2.0b0 我们利用GitHub Actions打包和分发Linux环境下、支持CUDA 11的libdeepmd_c.tar.gz,其中已经完整包含了整个TensorFlow的C++库。 目前C接口尚未全部完工。作为一个案例,笔者已成功将之前开源的AmberDPRc(https://gitlab.com/RutgersLBSR/AmberDPRc)迁移到C接口。此前,想要使用AmberDPRc,用户需要先...
git clone https://github.com/deepmodeling/deepmd-kit.git -b paddle2 cd deepmd-kit # 以editable 的方式安装,方便调试 pip install -e . -i https://pypi.tuna.tsinghua.edu.cn/simple 2. 运行具体功能 2.1 安装 python 自定义算子 在运行训练、评估、导出静态图模型这 3 个功能之前,需要先安装 pytho...
git config --global user.name userName git config --global user.email userEmail master deepmd-kit / README.md README.md8.45 KB 一键复制编辑原始数据按行查看历史 Jinzhe Zeng提交于2个月前.docs: document plugin mechanisms and deepmd-gnn (#4345) ...
2.安装deepmd-kit v1.0: python -m pip install git+https://github.com/deepmodeling/deepmd-kit Building wheels for collected packages: deepmd-kit Building wheel for deepmd-kit (PEP 517) … done Created wheel for deepmd-kit: filename=deepmd_kit-1.0.0-cp37-cp37m-linux_x86_64.whl size=26883...
git clone https://github.com/deepmodeling/deepmd-kit.git deepmd-kit cd deepmd-kit deepmd_source_...