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  • pyrovskite Public

    A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.

    Python 15 2 GNU General Public License v3.0 Updated Apr 23, 2024

  • htes Public

    Placeholder repository of tools useful for high-throughput electronic structure input generation, output parsing, and data refinement.

    Python GNU General Public License v3.0 Updated Feb 29, 2024

  • neovim_dotfiles Public

    Basic, HPC friendly neovim setup with what I consider to be the 'essentials' and not much more.

    Lua Updated Feb 9, 2024

  • PYSEQM Public

    Forked from lanl/PYSEQM

    an interface to semi-empirical quantum chemistry methods implemented with pytorch

    Python Other Updated Aug 19, 2023

  • rmsd Public

    Forked from charnley/rmsd

    Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

    Python BSD 2-Clause "Simplified" License Updated Jun 9, 2023

  • Tutorials_Libra Public

    Forked from compchem-cybertraining/Tutorials_Libra

    Tutorials showcasing various capabilities of Libra

    Jupyter Notebook Creative Commons Zero v1.0 Universal Updated Jul 22, 2022

  • gpaw-tools Public

    Forked from lrgresearch/gpaw-tools

    gpaw-tools is a collection of python scripts that use ASE and GPAW for performing Density Functional Theory (DFT) calculations.

    Python MIT License Updated Mar 21, 2022

  • ase Public

    Forked from hainm/ase

    Atomic Simulation Environment - unofficial mirror from https://gitlab.com/ase/ase

    Python Other Updated Mar 10, 2022

  • MIWCode Public

    Jupyter Notebook 1 1 Updated Oct 27, 2021

  • Cyber_Training_Workshop_2021 Public

    Forked from compchem-cybertraining/Cyber_Training_Workshop_2021
    Jupyter Notebook Other Updated Jun 25, 2021

  • RASPA2 Public

    Forked from numat/RASPA2

    NO LONGER UPDATED. Use the official repository.

    C Other Updated May 27, 2020

  • temporary Public

    C++ Updated Nov 27, 2018