From 25fad7f36ec9f760d34c1d75911e9f856d201e78 Mon Sep 17 00:00:00 2001
From: Raimondas Galvelis <r.galvelis@acellera.com>
Date: Fri, 10 Jun 2022 12:15:15 +0200
Subject: [PATCH] Fix the tutorial (#77)

* Explicitly install Miniconda

* Install everything from conda-forge

* Pin CUDA Toolkit and PyTorch

* Update the pins
---
 tutorials/openmm-torch-nnpops.ipynb | 11 +++++------
 1 file changed, 5 insertions(+), 6 deletions(-)

diff --git a/tutorials/openmm-torch-nnpops.ipynb b/tutorials/openmm-torch-nnpops.ipynb
index d479b744..9b1d0915 100644
--- a/tutorials/openmm-torch-nnpops.ipynb
+++ b/tutorials/openmm-torch-nnpops.ipynb
@@ -58,7 +58,7 @@
       "source": [
         "!pip install -q condacolab\n",
         "import condacolab\n",
-        "condacolab.install()"
+        "condacolab.install_miniconda()"
       ]
     },
     {
@@ -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\""
       ]
     },
     {