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Fix the tutorial #77

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merged 4 commits into from
Jun 10, 2022
Merged

Fix the tutorial #77

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f2431d0
Explicitly install Miniconda
Jun 3, 2022
039027e
Install everything from conda-forge
Jun 3, 2022
1029191
Pin CUDA Toolkit and PyTorch
Jun 3, 2022
af60990
Update the pins
Jun 8, 2022
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11 changes: 5 additions & 6 deletions tutorials/openmm-torch-nnpops.ipynb
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Original file line number Diff line number Diff line change
Expand Up @@ -58,7 +58,7 @@
"source": [
"!pip install -q condacolab\n",
"import condacolab\n",
"condacolab.install()"
"condacolab.install_miniconda()"
]
},
{
Expand All @@ -82,12 +82,11 @@
},
"outputs": [],
"source": [
"# Note: Remove \"mmh\" when NNPOps in available on conda-forge (https://github.com/openmm/NNPOps/issues/26)\n",
"# Note: \"cudatoollit=11.2\" is need to override a pinning in conda-colab\n",
"!conda install -q -c conda-forge -c mmh \\\n",
"# NOTE: PyTorch pinned because https://github.com/conda-forge/openmm-torch-feedstock/issues/20\n",
"!conda install -q -c conda-forge \\\n",
" openmm-torch nnpops torchani openmmtools \\\n",
" cudatoolkit=11.2 \\\n",
" &> /dev/null # Comment this line to see the installaion logs"
" pytorch=1.11 \\\n",
" &> /dev/null # Comment this line to see a log\""
]
},
{
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