libint
Libint: high-performance library for computing Gaussian integrals in quantum mechanics (by evaleev)
rsmpi
MPI bindings for Rust (by rsmpi)
| libint | rsmpi | |
|---|---|---|
| 2 | 4 | |
| 213 | 441 | |
| - | 2.7% | |
| 9.2 | 7.2 | |
| 21 days ago | 7 days ago | |
| C++ | Rust | |
| GNU General Public License v3.0 or later | Apache License 2.0 |
The number of mentions indicates the total number of mentions that we've tracked plus the number of user suggested alternatives.
Stars - the number of stars that a project has on GitHub. Growth - month over month growth in stars.
Activity is a relative number indicating how actively a project is being developed. Recent commits have higher weight than older ones.
For example, an activity of 9.0 indicates that a project is amongst the top 10% of the most actively developed projects that we are tracking.
Stars - the number of stars that a project has on GitHub. Growth - month over month growth in stars.
Activity is a relative number indicating how actively a project is being developed. Recent commits have higher weight than older ones.
For example, an activity of 9.0 indicates that a project is amongst the top 10% of the most actively developed projects that we are tracking.
libint
Posts with mentions or reviews of libint.
We have used some of these posts to build our list of alternatives
and similar projects. The last one was on 2021-04-08.
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I have written a blog post about my experience using Rust for scientific numerical applications
Libraries to compute the integrals like libint2 can be configured to used MPI. Therefore, you could wrap the library API using the rust foreign function interface to compute the integrals in parallel. It is not a piece of cake when calling it directly from C++, nor it would be from Rust.
rsmpi
Posts with mentions or reviews of rsmpi.
We have used some of these posts to build our list of alternatives
and similar projects. The last one was on 2023-02-24.
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Why should academic researchers use Rust?
Perhaps MPI?
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In which circumstances is C++ better than Rust?
- OpenMPI https://github.com/rsmpi/rsmpi and if you look at dependency you will find mpi-sys (is a rust thing but it is the current FFI part) and if go and look for it https://crates.io/crates/mpi-sys/0.2.0/dependencies sure it have it, bindgen as a dependency
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possibility of blas natively in Rust
I mean there's rsmpi (https://github.com/rsmpi/rsmpi) for MPI which now has a few active maintainers such as one who also works on PETSc and a few other HPC libraries.
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I have written a blog post about my experience using Rust for scientific numerical applications
Haven't used it myself. But this seems well maintained and very usable. https://github.com/rsmpi/rsmpi
What are some alternatives?
When comparing libint and rsmpi you can also consider the following projects:
libcint - general GTO integrals for quantum chemistry
node_crunch - Allows to distribute computations across several nodes
nalgebra - Linear algebra library for Rust.
Haskell-abinitio - contains a package in Haskell to calculate the electronic structure properties of molecules using the Hartree-Fock method
openblas-src - Source of BLAS and LAPACK via OpenBLAS
intel-mkl-src - Redistribute Intel MKL as a crate
cargo-about - 📜 Cargo plugin to generate list of all licenses for a crate 🦀
unsafe-code-guidelines - Forum for discussion about what unsafe code can and can't do