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  • Roitberg group
    TorchANI
    Container
    Roitberg group
    TorchANI

    TorchANI is a PyTorch implementation of ANI and contains classes like AEVComputer, ANIModel, and EnergyShifter that can be pipelined to compute molecular energies from the 3D coordinates of molecules

  • LayerLabelCreated
    sha256:6739fe9bfa9e21587be3f96085a0b97b75cd50e4660ba0b9970e20f5179355d9COPY
    dir:ea6a0ca274fc24a2b5ff7d7f04b9ecae5cf6d0d6a13baf03f1c947746b8c8790 in /opt/conda/lib/python3.8/site-packages/
    		04/08/2021 6:17 AM UTC
    sha256:b4a94b851aeec69188b72aeed02f9a47c51135903623eadd284c497104c9840fRUN
    curl -Lo- https://raw.githubusercontent.com/nvm-sh/nvm/v0.37.2/install.sh | bash &&
  source "$NVM_DIR/nvm.sh" &&
  nvm install 15.12.0 node &&
  nvm use 15.12.0 &&
  nvm alias default 15.12.0 &&
  nvm uninstall 15.2.1 &&
  npm cache clean --force &&
  rm -rf /usr/local/nvm/.cache &&
  npm update ssri@8.0.1 &&
  npm update y18n
    		04/08/2021 6:07 AM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
    NVM_DIR=/usr/local/nvm
    		04/08/2021 6:06 AM UTC
    sha256:6f4ea617ef8cb878aaca3615aacc5358971271b40d7acaf62ff4e654d4990cd7RUN
    pip install --no-cache-dir notebook==6.2.0 jupyterlab==2.3.1 python-hostlist
    		04/08/2021 6:06 AM UTC
    sha256:05759849bdbaa39c25a5a364603d9d8b9de2aa0098106406838d64d4ab87cb6eRUN
    pip --no-cache-dir install tb-nightly ase pillow pkbar lark
    		04/08/2021 6:06 AM UTC
    sha256:a71c96a563e67004aee6c0adf8ac0ce586b5c040aa24ec9470e2bdb53494658cCOPY
    multi:2c97eab6ab0e5c034d624aad80a95f74050d0495b48ceab023f82a2f5609af91 in /usr/src/
    		04/08/2021 6:06 AM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4LABEL
    com.nvidia.build.ref=13370fb9edc64ce0a2ef561b7c9e475294cb8660
    		02/18/2021 5:42 AM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ARG
    NVIDIA_BUILD_REF
    		02/18/2021 5:42 AM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4LABEL
    com.nvidia.build.id=20138038
    		02/18/2021 5:42 AM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
    NVIDIA_BUILD_ID=20138038
    		02/18/2021 5:42 AM UTC
    ...