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adding rust usage instructions
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ZuseZ4 committed Nov 22, 2024
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### MSA-JAX files generation ###
MOLPIPx package includes `msa_file_generator`, which translates monomial and polynomial files from MSA to JAX and RUST for molecules.
MOLPIPx package includes `msa_file_generator`, which translates monomial and polynomial files from MSA to JAX and Rust for molecules.
Check out an [example on generating msa files](examples/Data/README.md)


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`pip install molpipx`

## Rust Version ##
The Rust version makes use of [std::autodiff](https://doc.rust-lang.org/nightly/std/autodiff/attr.autodiff.html), an experimental feature of Rust which is currently in the process of upstreaming.
While upstreaming is in progress, you will need to build our custom fork of Rust which already includes autodiff.
Instruction for how to do so are available [here](https://enzyme.mit.edu/index.fcgi/rust/installation.html).
Once upstreaming completed, you will be able to use any nightly Rust version.
This [tracking issue](https://github.com/rust-lang/rust/issues/124509) shows the progress in upstreaming the remaining autodiff pieces.



## Tutorials ##
Check out our tutorials to get started with MOLPIPx. These tutorials define inputs for different regression approaches, train machine learning models with or without forces, and make predictions.

1. [Linear regression with permutationally invariant polynomials (Linear PIP)](linear_pip/README.md)
2. [Anisotropic linear regression with permutationally invariant polynomials (Anisotropic Linear PIP)](aniso_pip/README.md)
3. [Permutationally Invariant Polynomial Neural Networks (PIP-NN)](pipnn/README.md)
4. [Permutationally Invariant Polynomial Gaussian Process (PIP-GP)](pipgp/README.md)
4. [Permutationally Invariant Polynomial Gaussian Process (PIP-GP)](pipgp/README.md)

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