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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
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENTRYPOINT
["/usr/bin/nventry" "--build_base_dir=/usr/local/lammps" "--build_default=gpu_native" "-entrypoint=/opt/nvidia/nvidia_entrypoint.sh"]
11/09/2021 9:35 PM UTC
sha256:e5aee11dd6229bcebb1de8a7db26e8be2559437efe8b8d56e8c2bb5bed84933dCOPY
file:b24c557a750ad68d818204b07988269fc237aa0a39c25edfe26d1bfb3bcc649b in /usr/bin/nventry
11/09/2021 9:35 PM UTC
sha256:533c4963f1e84460b2f6659f33fab948e33da760ae62a20f6ab0e0938f9c93d8RUN
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
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
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
sha256:64a3ff6ae0eec6bd5b6afa73e590574a1bbd0388d773e0381324c723be7bf975RUN
pip install --upgrade nltk dpdata &&
  apt update &&
  apt upgrade -y &&
  ldconfig
11/09/2021 9:35 PM UTC
sha256:8a3432faf77b5088d4c7fd81708be118bc6dc629f718fdc0d57056d052b3c9f9COPY
file:02473a61e02647ea994b09804b27390091f03aa8c08f5b81ce304055a919dc08 in /usr/local/bin/dp
11/09/2021 9:33 PM UTC
sha256:6d9b85006dcb269fc99dbd4bf7ad282864d9190ae80963fa39218ceba4fce4c2COPY
dir:63f3feb0e617450c60cbe3b0eaa90b16ce7c50c8d687ee32ce362175a990fea8 in /usr/local/lib/python3.8/dist-packages/
11/09/2021 9:33 PM UTC
sha256:73644b17bc0f145f1870f099e4c3e48fc33566bbe0852c9234cfdc33bf9c183aCOPY
dir:a2ea4b037aaf3a4cee6a5161eb5f5be86f5366d603e4c121a2bd267c9329da57 in /usr/local/deepmd-kit
11/09/2021 9:30 PM UTC
sha256:ac12daf1951765a1d3bcabbf247290af695d3ae6a5de9a236ecf50ab08c3e59aCOPY
dir:0579c737e85326d82471fa71cb52258f8871a9c16cdcdb4fd792bf0ef33b8dc7 in /usr/local/lammps/sm80
11/09/2021 9:30 PM UTC
sha256:37030ee2c82038fceb32908d6fce1643b2841f7d08ff6e7366537704b4560ffeCOPY
dir:84074941b241e05e3e2f589eb9deb4513cfa98a008428571362b874776f16d1e in /usr/local/lammps/sm70
11/09/2021 9:30 PM UTC
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