苟利国家生死以,岂因祸福避趋之

0%

Linux软件安装⑦|DeePMD-kit v1.0

2019 年 10 月 9 日微信公众号发

假定已经安装了 Anaconda(建议使用最新版 2019.07),已连接互联网,则

1.安装 tensorflow(如仅需 CPU 版本的 TensorFlow,则将 tensorflow-gpu 改为
tensorflow):

1
python -m pip install tensorflow

Successfully installed google-pasta-0.1.7 keras-applications-1.0.8
opt-einsum-3.1.0 tensorboard-2.0.0 tensorflow-estimator-2.0.0
tensorflow-gpu-2.0.0

2.安装 deepmd-kit v1.0:

1
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=1f5b1149bbf35c0c96c713cc8b607e0626ad0df6451a7

171d4f6b46acc2d4290

Stored in directory:
/tmp/pip-ephem-wheel-cache-zlksq4dl/wheels/a2/80/6c/a26fba79e43199eb4cdba7a3686c5370d3620916f5a0ea23ac

Successfully built deepmd-kit

Installing collected packages: deepmd-kit

Successfully built deepmd-kit

Installing collected packages: deepmd-kit

Successfully installed deepmd-kit-1.0.0

大功告成!现在看一看是否成功安装:

1
dp -h

usage: dp [-h] {train,freeze,test} …

DeePMD-kit: A deep learning package for many-body potential energy

representation and molecular dynamics

optional arguments:

-h, –help show this help message and exit

Valid subcommands:

{train,freeze,test}

train train a model

freeze freeze the model

test test the model

现在,DeePMD-kit v1.0.0 已成功安装。下一期将介绍如何用 DP 编译 LAMMPS。