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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
5e8ee7eb94bb46a719ec04ddea5029210c3b2be20668bb847b34ed5079a7a023RUN
/bin/sh
05/06/2022 8:46 PM UTC
5043f14d8ff786ac94a57f82d00cf39596ad01e5586c2c418230bfc0233dcc15COPY
multi:56b9ac5005e017b2741925c7e8f299c903d0796b2f92ffa721a7996736293f5e in /usr/src/
05/06/2022 8:46 PM UTC
df644124ce6745f86c51f1aa559c54a894a9bc5faf2a69bd3bb55741a1d261b9COPY
file:b24c557a750ad68d818204b07988269fc237aa0a39c25edfe26d1bfb3bcc649b in /usr/bin/nventry
05/06/2022 8:46 PM UTC
548de8b3d6070f9912f026cb4134cd21d3e1b089d4183cff8091c240c013c55dRUN
apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends hwloc libgomp1 &&
  rm -rf /var/lib/apt/lists/*
05/06/2022 8:46 PM UTC
f05fef563676d8c32fe040671e059722459f499edd43cb698e92bf9868a21000ENV
LD_LIBRARY_PATH={deepmd_kit_prefix}/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
05/06/2022 8:46 PM UTC
7fa493459eb8cf8296573d6be5cf11defb5be9d4e4e8fd64786f6de6209e01d2RUN
pip install --upgrade nltk dpdata &&
  apt update &&
  apt upgrade -y &&
  ldconfig
05/06/2022 8:46 PM UTC
9bb0ffae98790c596c44892ec9659fc7ba81267546526df3d3127c25d595e4e6COPY
file:02473a61e02647ea994b09804b27390091f03aa8c08f5b81ce304055a919dc08 in /usr/local/bin/dp
05/06/2022 8:45 PM UTC
5c06cf787025c7ec5a205e5aaec61368fd5e438d40d41cb31a4916898d286fb9COPY
dir:0b90790c36baee592afee04ef5e9ac4c537bf876321b14bf0f7cfb13c67ca7c7 in /usr/local/lib/python3.8/dist-packages/
05/06/2022 8:44 PM UTC
a70eef5bdbdf53fd8a7eff1a572d9a18eb0fcd52b5e5d45f65320d4de3205da7COPY
dir:d85c5a6dc763bb90b7ecbf5c74dd52003a3bae37882e745b29bd19018bcee279 in /usr/local/lammps/sm80
05/06/2022 8:42 PM UTC
aab5352f6d319db1661c6bc42c3ee96bc021504464b266296268627180cf4b35COPY
dir:6c73fabc220cae0e27a7520b6677f84b034a989370fb050186fdce76d36c10ff in /usr/local/lammps/sm70
05/06/2022 8:42 PM UTC
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