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    30 repositories

    • igor_group

      Public
      Mermaid
      •1•0•0•1•Updated Feb 13, 2026Feb 13, 2026

    • rest_docker

      Public
      Shell
      •0•0•0•0•Updated Dec 12, 2025Dec 12, 2025

    • dlpack-ffi

      Public
      DLPack Rust minimal FFI binding
      C++
      •0•0•0•0•Updated Dec 3, 2025Dec 3, 2025

    • rstsr

      Public
      An n-dimensional rust tensor library
      rustscientific-computingndarraytensormath-library
      Rust
      •
      Apache License 2.0
      •3•49•3•2•Updated Nov 14, 2025Nov 14, 2025

    • geomeTRIC-pyo3

      Public
      PyO3 (Rust) interface to geomeTRIC (molecular structure geometry optimization program)
      Rust
      •
      Other
      •1•0•1•0•Updated Oct 16, 2025Oct 16, 2025

    • tblis-rs

      Public
      TBLIS FFI bindings, wrapper and build-from-source
      chemistryscientific-computinghigh-performance-computingeinsum
      Rust
      •
      Apache License 2.0
      •1•1•0•0•Updated Sep 25, 2025Sep 25, 2025

    • opt-einsum-path

      Public
      Einsum Path Optimization for Tensor Contraction (opt_einsum in Rust, without computation)
      rustchemistryphysicsscientific-computingtensor-contractioneinsum
      Rust
      •
      Apache License 2.0
      •0•0•0•0•Updated Sep 24, 2025Sep 24, 2025

    • rstsr-ffi

      Public
      A collection of (yet another) math-related libraries FFI bindings
      Rust
      •
      Apache License 2.0
      •1•1•1•0•Updated Aug 26, 2025Aug 26, 2025

    • showcase-workshop-rstsr-ricc

      Public
      REST Workshop：Rust 语言计算化学开发演示
      Rust
      •
      Apache License 2.0
      •0•1•0•0•Updated Jul 17, 2025Jul 17, 2025

    • rstsr-book

      Public
      Document of RSTSR, a rust tensor toolkit
      MDX
      •
      Creative Commons Attribution Share Alike 4.0 International
      •1•0•0•0•Updated May 25, 2025May 25, 2025

    • dftd4-rs

      Public
      dftd4 FFI bindings, wrapper and build-from-source
      Rust
      •
      GNU Lesser General Public License v3.0
      •0•0•0•0•Updated Apr 17, 2025Apr 17, 2025

    • dftd3-rs

      Public
      simple-dftd3 FFI bindings, wrapper and build-from-source
      Rust
      •
      GNU Lesser General Public License v3.0
      •0•0•0•0•Updated Apr 17, 2025Apr 17, 2025

    • rest-diis

      Public
      DIIS driver realized by RSTSR
      Rust
      •
      Apache License 2.0
      •0•0•0•0•Updated Mar 20, 2025Mar 20, 2025

    • rest

      Public
      Rust
      •6•4•0•0•Updated Mar 13, 2025Mar 13, 2025

    • hdf5

      Public
      Official HDF5® Library Repository
      C
      •
      Other
      •333•0•0•0•Updated Jan 11, 2025Jan 11, 2025

    • OpenBLAS

      Public
      OpenBLAS is an optimized BLAS library based on GotoBLAS2 1.13 BSD version.
      C
      •
      BSD 3-Clause "New" or "Revised" License
      •1.6k•0•0•0•Updated Jan 10, 2025Jan 10, 2025

    • .github

      Public
      0•0•0•0•Updated Jan 7, 2025Jan 7, 2025

    • rest_regression

      Public
      Jupyter Notebook
      •1•0•0•0•Updated Jan 6, 2025Jan 6, 2025

    • ninja

      Public
      a small build system with a focus on speed
      C++
      •
      Apache License 2.0
      •1.8k•0•0•0•Updated Dec 28, 2024Dec 28, 2024

    • simple-dftd3

      Public
      Library first implementation of the D3 dispersion correction
      Fortran
      •
      GNU Lesser General Public License v3.0
      •34•0•0•0•Updated Dec 20, 2024Dec 20, 2024

    • dftd4

      Public
      Generally Applicable Atomic-Charge Dependent London Dispersion Correction
      Fortran
      •
      GNU Lesser General Public License v3.0
      •61•0•0•0•Updated Dec 15, 2024Dec 15, 2024

    • rest_tensors

      Public
      Rust
      •
      GNU General Public License v3.0
      •3•0•0•0•Updated Dec 6, 2024Dec 6, 2024

    • rest_libcint

      Public
      The wrappers to libcint (C), used in the Rust-based Electronic-Structure Tool (REST)
      C
      •4•0•0•0•Updated Dec 6, 2024Dec 6, 2024

    • rest_workspace

      Public
      Shell
      •6•0•0•0•Updated Dec 3, 2024Dec 3, 2024

    • multicharge

      Public
      Electronegativity equilibration model for atomic partial charges
      Fortran
      •
      Apache License 2.0
      •20•0•0•0•Updated Dec 2, 2024Dec 2, 2024

    • mctc-lib

      Public
      Modular computation tool chain library
      Fortran
      •
      Apache License 2.0
      •25•0•0•0•Updated Nov 10, 2024Nov 10, 2024

    • toml-f

      Public
      TOML parser implementation for data serialization and deserialization in Fortran
      Fortran
      •
      Apache License 2.0
      •32•0•0•0•Updated Oct 23, 2024Oct 23, 2024

    • test-drive

      Public
      The simple testing framework
      Fortran
      •
      Apache License 2.0
      •32•0•0•0•Updated Sep 15, 2024Sep 15, 2024

    • libcint

      Public
      general GTO integrals for quantum chemistry
      C
      •
      Apache License 2.0
      •90•0•0•0•Updated Aug 7, 2024Aug 7, 2024

    • mstore

      Public
      Molecular structure store for testing
      Fortran
      •
      Apache License 2.0
      •9•0•0•0•Updated Jun 13, 2024Jun 13, 2024