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README: fix installation statement
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axsk committed Aug 13, 2024
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Expand Up @@ -11,10 +11,10 @@ The ISOKANN.jl package implements the ISOKANN algorithm for the identification o
## Quick start


Install the package via `using Pkg; Pkg.add("https://github.com/axsk/ISOKANN.jl")`.
Install the package via `julia> ]add https://github.com/axsk/ISOKANN.jl`.

If you want to use Julia's built Conda.jl to automatically install OpenMM, you shoud build the package after setting the environment variable
`PYTHON=""`, e.g. through `ENV["PYTHON"]=""; Pkg.build()`.
`PYTHON=""`, e.g. through `ENV["PYTHON"]=""; using Pkg; Pkg.build()`.

The usual pipeline consists of the creation of system simulation, generation of training data, training ISOKANN and a posteriori analysis of the results.

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