I have written a blog post about my experience using Rust for scientific numerical applications

• libint

  2 212 9.2 C++

  Libint: high-performance library for computing Gaussian integrals in quantum mechanics

During my Ph.D., I made a Hartree-Fock implementation using Haskell (https://github.com/felipeZ/Haskell-abinitio). What I learnt from it is that most of the work is actually in implementing the integrals. But with Rust, you can take the integrals from libraries like libint2 (https://github.com/evaleev/libint) and focus on the implementation's physics. The integrals and the diagonalization of the resulting operators are the bottlenecks in both Hartree-Fock and DFT. So, if you take something like libint2 for the integrals and Nalgebra (https://nalgebra.org/) for the linear algebra, the application is going to be lightning-fast. But if you decide to implement the integrals yourself, I think it would take a significant time until you can reach the current Fortran/C++ implementation performance.

• Haskell-abinitio

  1 13 0.0 Haskell

  Discontinued contains a package in Haskell to calculate the electronic structure properties of molecules using the Hartree-Fock method

During my Ph.D., I made a Hartree-Fock implementation using Haskell (https://github.com/felipeZ/Haskell-abinitio). What I learnt from it is that most of the work is actually in implementing the integrals. But with Rust, you can take the integrals from libraries like libint2 (https://github.com/evaleev/libint) and focus on the implementation's physics. The integrals and the diagonalization of the resulting operators are the bottlenecks in both Hartree-Fock and DFT. So, if you take something like libint2 for the integrals and Nalgebra (https://nalgebra.org/) for the linear algebra, the application is going to be lightning-fast. But if you decide to implement the integrals yourself, I think it would take a significant time until you can reach the current Fortran/C++ implementation performance.

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• nalgebra

  20 3,717 7.8 Rust

  Linear algebra library for Rust.

  

During my Ph.D., I made a Hartree-Fock implementation using Haskell (https://github.com/felipeZ/Haskell-abinitio). What I learnt from it is that most of the work is actually in implementing the integrals. But with Rust, you can take the integrals from libraries like libint2 (https://github.com/evaleev/libint) and focus on the implementation's physics. The integrals and the diagonalization of the resulting operators are the bottlenecks in both Hartree-Fock and DFT. So, if you take something like libint2 for the integrals and Nalgebra (https://nalgebra.org/) for the linear algebra, the application is going to be lightning-fast. But if you decide to implement the integrals yourself, I think it would take a significant time until you can reach the current Fortran/C++ implementation performance.

• rsmpi

  4 437 6.7 Rust

  MPI bindings for Rust

  

Haven't used it myself. But this seems well maintained and very usable. https://github.com/rsmpi/rsmpi

• node_crunch

  15 78 0.0 Rust

  Discontinued Allows to distribute computations across several nodes

• libcint

  1 189 6.7 C

  general GTO integrals for quantum chemistry

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