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  1. JupyterHub_nbgrader JupyterHub_nbgrader Public

    This repository contains the latest versioned scripts for deploying a JupyterHub instance with nbgrader on the Jetstream2 cloud platform. These scripts are designed to streamline setup and ensure c…

    Python

  2. pyscf_Adaptive_Level_Shifting pyscf_Adaptive_Level_Shifting Public

    Forked from pyscf/pyscf

    Python module for quantum chemistry (ML-Assisted SCF Convergence Predictor and Accelerator)

    Python

  3. Time-Series-SCF-Convergence Time-Series-SCF-Convergence Public

    An early-warning predictor and beta-RST corrector framework for high-throughput SCF calculations, leveraging time-series feature extraction and Bayesian optimization to automate convergence recovery.

    Jupyter Notebook