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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
70bde6e9e84be3afd143dff685be3e27715bd8e85519d822a71d0641a087a8f0RUN
/bin/sh
04/08/2021 6:17 AM UTC
7d962c16ec9a2c86d29f437db355496959c496ae8338ac064366d57d1143ed2cRUN
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
44adc73571253f9d29af5df877fb0350eebeea13e6f13c44ad9f85b778120b2aENV
NVM_DIR=/usr/local/nvm
04/08/2021 6:06 AM UTC
9bce5eeec43cda77f9cba8b898a4e2732c9d687f54815ba3dfef69be27416097RUN
pip install --no-cache-dir notebook==6.2.0 jupyterlab==2.3.1 python-hostlist
04/08/2021 6:06 AM UTC
d095c67b4756528c64bb51c3e9a10020f0770782b814dcb52eab824e2fe19582RUN
pip --no-cache-dir install tb-nightly ase pillow pkbar lark
04/08/2021 6:06 AM UTC
95cf855576b621b535e2b12017586ce43a5999cecd3f244f28a11f578b976d26COPY
multi:2c97eab6ab0e5c034d624aad80a95f74050d0495b48ceab023f82a2f5609af91 in /usr/src/
04/08/2021 6:06 AM UTC
fb8b7bdfabd780a3ed3764ca005058c0ae9da915c7d290db8b1d2f0633c5650eLABEL
com.nvidia.build.ref=13370fb9edc64ce0a2ef561b7c9e475294cb8660
02/18/2021 5:42 AM UTC
da5a8201291133120cb8058aee9aab627a8f7ad10a73146d78ede6554a78f526ARG
NVIDIA_BUILD_REF
02/18/2021 5:42 AM UTC
61484f00ae49c339f8be5876eafd3449834eba8f436d2fea2488c6286a797944LABEL
com.nvidia.build.id=20138038
02/18/2021 5:42 AM UTC
bf9916dc0a86814ee29460dc1775a922d2e8cc588d63f8c3bc1ef69494c5780dENV
NVIDIA_BUILD_ID=20138038
02/18/2021 5:42 AM UTC
...