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Updated install instructions
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README.md

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@@ -26,9 +26,68 @@ M.D. Ward, M.I. Zimmerman, S. Swamidass, G.R. Bowman. [DiffNets: Self-supervised
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## Recommended Installation
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Follow line-by-line instructions [here.](https://diffnets.readthedocs.io/en/latest/Installation.html)
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Clone both the DiffNets repo as well as the Enspara repo (which is a dependency of DiffNets) to your directory of choice:
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```bash
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cd /desired/path/for/packages
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git clone https://github.com/bowman-lab/enspara.git
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git clone https://github.com/bowman-lab/diffnets.git
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```
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Create a conda environment using the following command:
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```bash
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conda create -n diffnets python=3.11
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```
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Then activate the environment and install the following dependencies:
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```bash
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conda activate diffnets
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conda install -c conda-forge numpy=2.3 scipy=1.16 cython=3.2 pytest=9.0 matplotlib=3.10 pandas=2.3
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pip install mdtraj=1.11 mpi4py=4.1
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```
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Next install CUDA-enabled PyTorch:
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```bash
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pip install torch==2.2.2 torchvision==0.17.2 torchaudio==2.2.2 --index-url https://download.pytorch.org/whl/cu121
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```
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Alternatively you can use the provided `environment.yaml` file to create the conda environment in one go and activate it afterwards:
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While the above install should be simple to follow, a more concise install is in the works.
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```bash
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cd /path/to/diffnets
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conda env create -f environment.yaml
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conda activate diffnets
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```
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Note that other package versions might work but haven't been explicitly tested.
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Now install Enspara and check to make sure it was properly installed:
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```bash
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cd /path/to/enspara
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pip install -e .
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cd /any/directory
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python
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import enspara
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```
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If no messages pop up after this, then Enspara is properly installed! Now install DiffNets and test for proper installation:
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```bash
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cd /path/to/diffnets
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pip install -e .
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cd /any/directory
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python
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import diffnets
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```
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Again if no messages pop up, then DiffNets is properly installed!
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*The below install instructions are outdated. They have been left here for reference:
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Follow line-by-line instructions [here.](https://diffnets.readthedocs.io/en/latest/Installation.html)
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While the above install should be simple to follow, a more concise install is in the works.*
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## Building the docs / Running the tests
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