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DeePMD-kit
DeePMD-kit
Container
DeePMD-kit
DeePMD-kit

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).

LayerLabelCreated
91576f32558383eef3d001887138161b3b88044a6e8718daf8a0643ce8f83a91RUN
/bin/sh
11/09/2021 9:35 PM UTC
bef534ff6a14f1ed32a601f4c7840d2bcdced7050506003906c2826a09344e60COPY
file:b24c557a750ad68d818204b07988269fc237aa0a39c25edfe26d1bfb3bcc649b in /usr/bin/nventry
11/09/2021 9:35 PM UTC
3ca17306c60a1dcb0e0ba062c9082eb6e155269a70d8d654627e8821c420cb5aRUN
apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends hwloc libgomp1 &&
  rm -rf /var/lib/apt/lists/*
11/09/2021 9:35 PM UTC
3f10c53abb9eae3548209219aaec25389f83ad128e618659b8cf4345f6b45babENV
LD_LIBRARY_PATH=/usr/local/deepmd-kit/lib:/usr/local/lammps/sm70/lib:/usr/local/cuda/lib:/usr/local/cuda/lib64:/usr/local/fftw/lib:/usr/local/fftw/lib:/usr/local/cuda/extras/CUPTI/lib64:/usr/local/cuda/compat/lib:/usr/local/nvidia/lib:/usr/local/nvidia/lib64 PATH=/usr/local/lammps/sm70/bin:/usr/local/mpi/bin:/usr/local/nvidia/bin:/usr/local/cuda/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/usr/local/ucx/bin:/opt/tensorrt/bin
11/09/2021 9:35 PM UTC
d80aa2797b5f59b9f87bc38e9d21b67906ea31c402b6c81531fdc027d00be920RUN
pip install --upgrade nltk dpdata &&
  apt update &&
  apt upgrade -y &&
  ldconfig
11/09/2021 9:35 PM UTC
fcef09e07d115681ce20cdebb2fdd015c038fa83ddca57013b2fd4b5a68e9ad5COPY
file:02473a61e02647ea994b09804b27390091f03aa8c08f5b81ce304055a919dc08 in /usr/local/bin/dp
11/09/2021 9:33 PM UTC
c1f100fe67d2a21ec83aa9a0894097be13d4426a4c18bab3736fda63d0b4b0feCOPY
dir:63f3feb0e617450c60cbe3b0eaa90b16ce7c50c8d687ee32ce362175a990fea8 in /usr/local/lib/python3.8/dist-packages/
11/09/2021 9:33 PM UTC
1333703333c72a83bd5282fa4bd63d7be47df8c535fd92c938e8f1fa631922e3COPY
dir:a2ea4b037aaf3a4cee6a5161eb5f5be86f5366d603e4c121a2bd267c9329da57 in /usr/local/deepmd-kit
11/09/2021 9:30 PM UTC
5aa068f1b54e272d817a05c46b9fe031e179bf154b6a51dab13d0e84a3f3de27COPY
dir:0579c737e85326d82471fa71cb52258f8871a9c16cdcdb4fd792bf0ef33b8dc7 in /usr/local/lammps/sm80
11/09/2021 9:30 PM UTC
613023f30dbd6fe00bb206ad4eae313f91b0c155bc93c6932651addbe40314c0COPY
dir:84074941b241e05e3e2f589eb9deb4513cfa98a008428571362b874776f16d1e in /usr/local/lammps/sm70
11/09/2021 9:30 PM UTC
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