@@ -26,9 +26,68 @@ M.D. Ward, M.I. Zimmerman, S. Swamidass, G.R. Bowman. [DiffNets: Self-supervised
2626
2727## Recommended Installation
2828
29- Follow line-by-line instructions [ here.] ( https://diffnets.readthedocs.io/en/latest/Installation.html )
29+ Clone both the DiffNets repo as well as the Enspara repo (which is a dependency of DiffNets) to your directory of choice:
30+ ``` bash
31+ cd /desired/path/for/packages
32+ git clone https://github.com/bowman-lab/enspara.git
33+ git clone https://github.com/bowman-lab/diffnets.git
34+ ```
35+
36+ Create a conda environment using the following command:
37+
38+ ``` bash
39+ conda create -n diffnets python=3.11
40+ ```
41+
42+ Then activate the environment and install the following dependencies:
43+
44+ ``` bash
45+ conda activate diffnets
46+ conda install -c conda-forge numpy=2.3 scipy=1.16 cython=3.2 pytest=9.0 matplotlib=3.10 pandas=2.3
47+ pip install mdtraj=1.11 mpi4py=4.1
48+ ```
49+
50+ Next install CUDA-enabled PyTorch:
51+ ``` bash
52+ pip install torch==2.2.2 torchvision==0.17.2 torchaudio==2.2.2 --index-url https://download.pytorch.org/whl/cu121
53+ ```
54+
55+ Alternatively you can use the provided ` environment.yaml ` file to create the conda environment in one go and activate it afterwards:
3056
31- While the above install should be simple to follow, a more concise install is in the works.
57+ ``` bash
58+ cd /path/to/diffnets
59+ conda env create -f environment.yaml
60+ conda activate diffnets
61+ ```
62+
63+ Note that other package versions might work but haven't been explicitly tested.
64+
65+ Now install Enspara and check to make sure it was properly installed:
66+
67+ ``` bash
68+ cd /path/to/enspara
69+ pip install -e .
70+
71+ cd /any/directory
72+ python
73+ import enspara
74+ ```
75+
76+ If no messages pop up after this, then Enspara is properly installed! Now install DiffNets and test for proper installation:
77+ ``` bash
78+ cd /path/to/diffnets
79+ pip install -e .
80+
81+ cd /any/directory
82+ python
83+ import diffnets
84+ ```
85+
86+ Again if no messages pop up, then DiffNets is properly installed!
87+
88+ * The below install instructions are outdated. They have been left here for reference:
89+ Follow line-by-line instructions [ here.] ( https://diffnets.readthedocs.io/en/latest/Installation.html )
90+ While the above install should be simple to follow, a more concise install is in the works.*
3291
3392## Building the docs / Running the tests
3493
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