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@RESTGroup

RESTGroup

Welcome to the REST Group!

REST (RUST-based Electronic Structure Toolkit) is a next-generation electronic structure platform built with the cutting-edge RUST programming language. Designed for maximum performance and scalability, REST provides a wide range of computational functionalities tailored to quantum chemistry and materials science.

Key Features of REST:

  • High-Performance Basis Set Operations: Supports efficient resolution-of-identity (RI) approximations and analytical integration for four-center terms.
  • Comprehensive Density Functional Coverage: Includes LDA, most GGA, and Hybrid functionals, with accurate implementation of mainstream density functional approximations.
  • Advanced xDH Functional Methods: Offers double-hybrid functionals such as XYG3, XYGJOS, xDH-PBE0, and ZRPS, along with random phase approximation (RPA) and scs-RPA for high-accuracy density functional approximations.
  • Machine Learning Integration: Features ML-enhanced double-hybrid functionals, including DL-xDH23 and R-xDH7-SCC, for improved efficiency and precision.
  • Interactive Workflow with PyREST: Combines an intuitive interface with practical functionality for both developers and end-users.

Available Programs:

  • rest_docker: Tools for building Docker images and containerized environments for REST.
  • rest: The main executable program for performing electronic structure calculations.
  • rest_regression: A suite of test cases for validating and benchmarking REST functionality.
  • rest_tensors: A math library dependency designed for efficient tensor operations.
  • rest_libcint: Wrappers for the libcint library (written in C), enabling integration with the Rust-based Electronic-Structure Tool (REST).

REST is designed to facilitate state-of-the-art calculations in quantum mechanics and materials science, with applications ranging from catalytic studies (e.g., CO adsorption on Cu clusters) to advanced electronic structure modeling. Our platform ensures numerical stability, accuracy, and parallel efficiency.

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  1. rest_workspace rest_workspace Public

    Forked from igor-1982/rest_workspace

    Shell

  2. rest_docker rest_docker Public

    Shell

Repositories

Showing 10 of 21 repositories
  • rstsr Public

    An n-dimensional rust tensor library

    RESTGroup/rstsr’s past year of commit activity
    Rust 13 Apache-2.0 1 2 2 Updated Mar 31, 2025
  • rest_docker Public
    RESTGroup/rest_docker’s past year of commit activity
    Shell 0 0 0 0 Updated Mar 30, 2025
  • rest-diis Public

    DIIS driver realized by RSTSR

    RESTGroup/rest-diis’s past year of commit activity
    Rust 0 Apache-2.0 0 0 0 Updated Mar 20, 2025
  • rstsr-book Public

    Document of RSTSR, a rust tensor toolkit

    RESTGroup/rstsr-book’s past year of commit activity
    MDX 0 CC-BY-SA-4.0 1 0 0 Updated Mar 18, 2025
  • rest Public Forked from igor-1982/rest
    RESTGroup/rest’s past year of commit activity
    Rust 1 6 0 0 Updated Mar 13, 2025
  • hdf5 Public Forked from HDFGroup/hdf5

    Official HDF5® Library Repository

    RESTGroup/hdf5’s past year of commit activity
    C 0 284 0 0 Updated Jan 11, 2025
  • OpenBLAS Public Forked from OpenMathLib/OpenBLAS

    OpenBLAS is an optimized BLAS library based on GotoBLAS2 1.13 BSD version.

    RESTGroup/OpenBLAS’s past year of commit activity
    C 0 BSD-3-Clause 1,566 0 0 Updated Jan 10, 2025
  • .github Public
    RESTGroup/.github’s past year of commit activity
    0 0 0 0 Updated Jan 7, 2025
  • RESTGroup/rest_regression’s past year of commit activity
    Jupyter Notebook 0 1 0 0 Updated Jan 6, 2025
  • ninja Public Forked from ninja-build/ninja

    a small build system with a focus on speed

    RESTGroup/ninja’s past year of commit activity
    C++ 0 Apache-2.0 1,705 0 0 Updated Dec 28, 2024

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