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Stardust0831/README.md

Jiacheng Xu / Stardust0831

Ph.D. Candidate at Westlake University. I work on computational chemistry and materials-science workflows, especially molecular dynamics, electronic-structure post-processing, visualization interfaces, and GPU/HPC runs.

Merged Pull Requests

  • LAMMPS #5029 - Fixed a Kokkos eam/fs/kk full-neighbor pressure bug.
  • ABACUS #7421 - Fixed Molden GTO normalization and Cartesian coordinate conversion.
  • ABACUS #7424 - Standardized Molden output and added a Multiwfn-specific interface.

Public Repositories

  • multiwfn2vesta - Python workflow tools connecting Multiwfn, VESTA, and ABACUS outputs.
  • gau_xtb - A pure Python Gaussian External interface for xTB.

Python C++ CUDA Kokkos Slurm LAMMPS ABACUS Multiwfn VESTA

Pinned Loading

  1. deepmodeling/abacus-develop deepmodeling/abacus-develop Public

    Forked from abacusmodeling/abacus-develop

    An electronic structure package based on either plane wave basis or numerical atomic orbitals.

    C++ 271 233

  2. gau_xtb gau_xtb Public

    A Gaussian interface for xtb code

    Python 4