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zpy$xQ>#i0gxsD(u=UK1$#-mSUcT%vs`Z_PiC+GQ(OMb8n=gQ?RGFyrL_#vcKxyt(` zCsuh+w4J%>;69Wf7(4Ee`a}^N3FZe_)y2+>9A3M{sXNF3?$~eN=7hGpSZk{MEG)95 zO>T!LxK2wwjUj9(Kc(+`ir)E=msN%*ynl`zXb=5JKzg~vSpTI2#M}Q*f0wCftb?!o UX0)~;MiBUWqNJ%K>z>% diff --git a/showcase/openfe_showcase.ipynb b/showcase/openfe_showcase.ipynb index c78dc35..f3a9876 100644 --- a/showcase/openfe_showcase.ipynb +++ b/showcase/openfe_showcase.ipynb @@ -5,9 +5,9 @@ "id": "cb0d308b-8f50-4ac9-a8a3-550d8a2e3feb", "metadata": {}, "source": [ - " \n", + " \n", "\n", - "# The OpenFE Showcase: Relative Binding Free Energies in the TYK2 System" + "# OpenFE Showcase: Relative Binding Free Energies in the TYK2 System" ] }, { From 39d27258a1af23a9a3985460dc4bb826967fef77 Mon Sep 17 00:00:00 2001 From: Alyssa Travitz Date: Fri, 3 Oct 2025 10:42:05 -0400 Subject: [PATCH 2/5] bump to v1.6.1 --- showcase/openfe_showcase.ipynb | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/showcase/openfe_showcase.ipynb b/showcase/openfe_showcase.ipynb index f3a9876..4faeb3d 100644 --- a/showcase/openfe_showcase.ipynb +++ b/showcase/openfe_showcase.ipynb @@ -69,7 +69,7 @@ }, { "cell_type": "code", - "execution_count": 1, + "execution_count": null, "id": "-jX9udRGehD3", "metadata": { "colab": { @@ -88,7 +88,7 @@ "if \"COLAB_RELEASE_TAG\" in os.environ:\n", " !pip install -q condacolab\n", " import condacolab\n", - " condacolab.install_from_url(\"https://github.com/OpenFreeEnergy/openfe/releases/download/v1.6.0/OpenFEforge-1.6.0-Linux-x86_64.sh\")" + " condacolab.install_from_url(\"https://github.com/OpenFreeEnergy/openfe/releases/download/v1.6.1/OpenFEforge-1.6.1-Linux-x86_64.sh\")" ] }, { From 98c6166973d0c2ff60fb93025206397aaeb9ee8c Mon Sep 17 00:00:00 2001 From: Alyssa Travitz Date: Fri, 3 Oct 2025 14:26:51 -0400 Subject: [PATCH 3/5] fix image --- showcase/openfe_showcase.ipynb | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/showcase/openfe_showcase.ipynb b/showcase/openfe_showcase.ipynb index 4faeb3d..be44718 100644 --- a/showcase/openfe_showcase.ipynb +++ b/showcase/openfe_showcase.ipynb @@ -5,7 +5,7 @@ "id": "cb0d308b-8f50-4ac9-a8a3-550d8a2e3feb", "metadata": {}, "source": [ - " \n", + " \n", "\n", "# OpenFE Showcase: Relative Binding Free Energies in the TYK2 System" ] From fc8bdaa7da7114d50113de4fe3de507eaa6233f3 Mon Sep 17 00:00:00 2001 From: Alyssa Travitz Date: Tue, 7 Oct 2025 09:36:02 -0400 Subject: [PATCH 4/5] adding workarounds for colab bugs --- showcase/openfe_showcase.ipynb | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) diff --git a/showcase/openfe_showcase.ipynb b/showcase/openfe_showcase.ipynb index be44718..fa757ff 100644 --- a/showcase/openfe_showcase.ipynb +++ b/showcase/openfe_showcase.ipynb @@ -86,6 +86,9 @@ "# Only run this cell if on google colab\n", "import os\n", "if \"COLAB_RELEASE_TAG\" in os.environ:\n", + " # fix for colab's torchvision causing issues\n", + " !rm -r /usr/local/lib/python3.12/dist-packages/torchvision\n", + " \n", " !pip install -q condacolab\n", " import condacolab\n", " condacolab.install_from_url(\"https://github.com/OpenFreeEnergy/openfe/releases/download/v1.6.1/OpenFEforge-1.6.1-Linux-x86_64.sh\")" @@ -93,7 +96,7 @@ }, { "cell_type": "code", - "execution_count": 2, + "execution_count": null, "id": "dlCARZ2_fAI4", "metadata": { "colab": { @@ -114,6 +117,10 @@ " import locale\n", " locale.getpreferredencoding = lambda: \"UTF-8\"\n", " !mkdir inputs && cd inputs && openfe fetch rbfe-tutorial\n", + " # quick fix for https://github.com/conda-incubator/condacolab/issues/75\n", + " # if deprecation warnings persist, rerun this cell\n", + " import warnings\n", + " warnings.filterwarnings(action=\"ignore\", message=r\"datetime.datetime.utcnow\") \n", " for _ in range(3):\n", " # Sometimes we have to re-run the check\n", " try:\n", From e9a2525e56c08d0569e9c6ec0a0ea222d82bd1c1 Mon Sep 17 00:00:00 2001 From: Alyssa Travitz Date: Tue, 7 Oct 2025 09:40:03 -0400 Subject: [PATCH 5/5] add comment for clarity --- showcase/openfe_showcase.ipynb | 2 ++ 1 file changed, 2 insertions(+) diff --git a/showcase/openfe_showcase.ipynb b/showcase/openfe_showcase.ipynb index fa757ff..9ca40ec 100644 --- a/showcase/openfe_showcase.ipynb +++ b/showcase/openfe_showcase.ipynb @@ -111,6 +111,8 @@ "source": [ "# NBVAL_SKIP\n", "# Only run this cell if on google colab\n", + "# Colab will say the runtime crashed, but this is expected with `install_from_url`, and you should continue running the next cell\n", + "\n", "import os\n", "if \"COLAB_RELEASE_TAG\" in os.environ:\n", " import condacolab\n",