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5 changes: 2 additions & 3 deletions .binder/environment.yml
Original file line number Diff line number Diff line change
@@ -1,6 +1,5 @@
name: openfe-notebooks
channels:
- jaimergp/label/unsupported-cudatoolkit-shim
- conda-forge
dependencies:
- MDAnalysis
Expand All @@ -27,6 +26,6 @@ dependencies:
- python
- rdkit
- typing_extensions
- gufe>=1.4.1
- openfe~=1.2
- gufe>=1.7.0
- openfe>=1.7.0
- py3dmol
4 changes: 1 addition & 3 deletions .github/workflows/CI.yml
Original file line number Diff line number Diff line change
Expand Up @@ -29,10 +29,8 @@ jobs:
strategy:
fail-fast: false
matrix:
# Note: we temporarily pin to macos-12 to avoid compatibility issues
# between AT22+ and macos-13+ runners
os: ["ubuntu-latest", "macos-latest"]
python-version: ["3.10"]
python-version: ["3.12"]

steps:
- uses: actions/checkout@v2.4.0
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4 changes: 2 additions & 2 deletions README.md
Original file line number Diff line number Diff line change
Expand Up @@ -6,9 +6,9 @@
# OpenFE Notebooks

Collection of notebooks for the Open FreeEnergy project.
These can be ran in the browser via the Binder links.
These can be run in the browser via the Colab links.

| Binder link | Description |
| Colab link | Description |
| --- | --- |
| [![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/github/OpenFreeEnergy/ExampleNotebooks/blob/main/showcase/openfe_showcase.ipynb) | Start here. This notebook demonstrates how a free energy calculation can be defined, executed and analyzed using the `openfe` package. |

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2 changes: 1 addition & 1 deletion abfe_tutorial/abfe_tutorial.ipynb
Original file line number Diff line number Diff line change
Expand Up @@ -47,7 +47,7 @@
"if \"COLAB_RELEASE_TAG\" in os.environ:\n",
" !pip install -q condacolab\n",
" import condacolab\n",
" condacolab.install_from_url(\"https://github.com/OpenFreeEnergy/ExampleNotebooks/releases/download/april-2025/OpenFEforge-1.5.0a0-Linux-x86_64.sh\")"
" condacolab.install_from_url(\"https://github.com/OpenFreeEnergy/openfe/releases/download/v1.7.0/OpenFEforge-1.7.0-Linux-x86_64.sh\")"
]
},
{
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2 changes: 1 addition & 1 deletion ahfe_tutorial/ahfe_tutorial.ipynb
Original file line number Diff line number Diff line change
Expand Up @@ -47,7 +47,7 @@
"if \"COLAB_RELEASE_TAG\" in os.environ:\n",
" !pip install -q condacolab\n",
" import condacolab\n",
" condacolab.install_from_url(\"https://github.com/OpenFreeEnergy/ExampleNotebooks/releases/download/april-2025/OpenFEforge-1.5.0.dev0-Linux-x86_64.sh\")"
" condacolab.install_from_url(\"https://github.com/OpenFreeEnergy/openfe/releases/download/v1.7.0/OpenFEforge-1.7.0-Linux-x86_64.sh\")"
]
},
{
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2 changes: 1 addition & 1 deletion openmm_septop/septop_tutorial.ipynb
Original file line number Diff line number Diff line change
Expand Up @@ -49,7 +49,7 @@
"if \"COLAB_RELEASE_TAG\" in os.environ:\n",
" !pip install -q condacolab\n",
" import condacolab\n",
" condacolab.install_from_url(\"https://github.com/OpenFreeEnergy/ExampleNotebooks/releases/download/april-2025/OpenFEforge-1.5.0a0-Linux-x86_64.sh\")"
" condacolab.install_from_url(\"https://github.com/OpenFreeEnergy/openfe/releases/download/v1.7.0/OpenFEforge-1.7.0-Linux-x86_64.sh\")"
]
},
{
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Original file line number Diff line number Diff line change
Expand Up @@ -33,7 +33,7 @@
"if \"COLAB_RELEASE_TAG\" in os.environ:\n",
" !pip install -q condacolab\n",
" import condacolab\n",
" condacolab.install_from_url(\"https://github.com/OpenFreeEnergy/ExampleNotebooks/releases/download/april-2025/OpenFEforge-1.5.0.dev0-Linux-x86_64.sh\")"
" condacolab.install_from_url(\"https://github.com/OpenFreeEnergy/openfe/releases/download/v1.7.0/OpenFEforge-1.7.0-Linux-x86_64.sh\")"
]
},
{
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