git clone https://github.com/deepmodeling/deepmd-kit.git -b paddle2cddeepmd-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 python 端的自...
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 ...
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 --...
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,用户需要先编译TensorFlow,再编译DeePMD-kit,最后编译AMBER,耗时甚多,还可能遇到各种各样的编译错误;现在,用户可以直接从DeePMD-kit的release页面下载并解压libdeepmd_c.tar.gz,然后直接编...
"use git+github.com/user/proj.gi" % config.absolute_root LookupError: setuptools-scm was unable to detect version for '/home/lim/softs_exe/deepmd-kit-devel'. Make sure you're either building from a fully intact git repository or PyPI tarballs. Most other sources (such as GitHub's tarball...
.gitmodules fix github git url (deepmodeling#1409) Jan 12, 2022 .readthedocs.yml Update Read the Docs configuration (automatic) (deepmodeling#1431) Jan 21, 2022 CITATION.cff show citation in the GitHub (deepmodeling#1012) Aug 22, 2021 CONTRIBUTING.md Re-structured Doc (deepmodeling#513) May...
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=268836 sha256=1f5b1149bbf35c...
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source/nodejs: source code of the Node.js API. source/ipi: source code of i-PI client. source/lmp: source code of LAMMPS module. source/gmx: source code of Gromacs plugin. Contributing SeeDeePMD-kit Contributing Guideto become a contributor! 🤓...
2.3. Get tutorial data via git 2.4. General Introduction 2.5. Data preparation 2.6. Prepare input script 2.7. Train a model 2.8. Freeze a model 2.9. Test a model 2.10. Run MD with LAMMPSPrevious Next © Copyright 2017-2023, DeepModeling. Revision 839f4fe7. Built with Sphinx using a...