Welcome to the REST Development Team!

REST (Rust-based Electronic Structure Toolkit) is a next-generation electronic structure calculation platform built upon the revolutionary Rust language. The REST platform is dedicated to advancing cutting-edge computational research in quantum mechanics and materials science. It is suitable for a wide range of applications, from catalytic studies (e.g., CO adsorption on Cu clusters) to advanced electronic structure modeling, ensuring numerical stability, accuracy, and parallel computational efficiency. Grounded in extreme performance and empowered by limitless extensibility, we provide a full-stack solution from fundamental computations to frontier research.

	🌟 We cordially invite you to experience the powerful capabilities of REST! Every [Star] is an acknowledgment of our innovation, and every piece of feedback is a driving force for revolutionizing scientific computing. Let's join hands to paint the future landscape of electronic structure calculation together!

Core Features of REST

• High-Performance Basis Set Operations: Supports efficient RI approximation methods, enabling high-efficiency calculation of four-center integrals while maintaining accuracy.
• Mainstream Density Functional Methods: Includes mainstream density functional approximations like LDA, (meta)-GGA, and hybrid functionals; supports Grimme empirical dispersion corrections and analytical force-based geometry optimization.
• Fifth-Order High-Accuracy DFT Methods: Provides double-hybrid functionals (XYG3/XGYJOS/xDH-PBE0/ZRPS), Random Phase Approximation (RPA), and spin-component-scaled RPA (scs-RPA); supports numerical force-based geometry optimization.
• Machine Learning Integration: Integrates machine learning-enhanced double-hybrid functionals like DL-xDH23 and R-xDH7-SCC to improve computational efficiency and accuracy; supports numerical force-based geometry optimization.
• Excited-State Property Calculation Methods: Includes the universal $\Delta$SCF strategy compatible with all density functionals, Green's function-based GW and Bethe-Salpeter Equation (BSE) methods.
• PyREST Interactive Workflow: Provides an intuitive and practical interactive interface for both developers and end-users.

Available Program Modules

• rest: The main program for executing electronic structure calculations.
• rest_docker: Tools for building Docker images and containerized environments.
• rest_regression: Functional verification and benchmark test suite.
• rest_tensors: High-efficiency tensor operation math library.
• rest_libcint: Rust wrapper interface for the C language libcint library.
• rstsr: A native Rust-implemented scientific computing tensor tool library (similar to Python's Numpy).

Installation Guide

• Installation via Docker image is recommended for optimal portability (see rest_docker for details).
• On supercomputing servers, where daily use of the docker command is typically not permitted for users, using Singularity is recommended (see rest_docker for details).
• Compiling in a local environment requires pre-installation of the necessary compiler toolchain and related libraries (see the rest_workspace instructions or the Dockerfile installation steps).

User Guide

• For an image generated using the Docker image installation, e.g., rest:v1.0, you can invoke the image via Docker to run REST calculations:
  • docker run --rm -v $(pwd):/data -w /data rest:v1.0 /bin/bash -c "rest"
• Due to the systemic risks associated with Docker usage, supercomputing servers generally do not allow users to use the docker command daily; using Singularity is recommended. Assuming a Singularity container image rest_v1.0.sif exists, REST calculations can be performed with the following command:
  • singularity exec --bind $(pwd):/data rest_v1.0.sif bash -c "rest"
• For user convenience, we provide system prompts that can be used to generate REST program input cards (see the rest README).
• Users can upload the prompt file (rest/README.md) to any LLM web interface (e.g., DeepSeek, Tongyi) to inquire with the large language model for explanations on using REST program keywords, or even to obtain input cards directly.
  1. Example: Calculating the energy of a CuO molecule using the XYGJ-OS method:
     
  2. You can consult on prompt-related questions:
     

Developer Contributions

The REST program is developed by the Research Center for Chemical Theory (RCCT) at Fudan University. Under the leadership of Professor Xin Xu (@xxchem), it was completed with Professor Ying Zhang (@igor1982) serving as the lead developer.

Core Organizational Team

Contributors

• Roughly in order of project participation time; continuously updated.
• We sincerely thank all contributors who have made efforts for the REST project and eagerly hope more people will join our project.
• If you find a contribution is not correctly recorded, please inform us via issues or contact igor_zhangying@fudan.edu.cn, and we will supplement and correct it promptly.