Skip to content
View Awallace3's full-sized avatar
15 followers · 22 following

Achievements

Achievement: Pair ExtraordinaireAchievement: Pull Sharkx2

Achievements

Achievement: Pair ExtraordinaireAchievement: Pull Sharkx2

Highlights

  • Pro

Block or report Awallace3

Block user

Prevent this user from interacting with your repositories and sending you notifications. Learn more about blocking users.

You must be logged in to block users.

Please don't include any personal information such as legal names or email addresses. Maximum 100 characters, markdown supported. This note will be visible to only you.
Report abuse

Contact GitHub support about this user’s behavior. Learn more about reporting abuse.

Report abuse
Awallace3/README.md

Austin M. Wallace

neovim lua python R javascript html c cpp go rust latex markdown bash jupyter yarn react redux rn expo node flask sql postgresql

  • 🔭 Graduate Student Researcher at Georgia Tech in the Sherrill Group
  • 💻 Neovim (nvim config)
  • 🌱 Actively Learning more about:
    • PyTorch
    • C++

Research Interests

  • Computer-based drug design
  • Symmetry Adapted Perturbation Theory (SAPT) for understanding drug design
  • Cheaper dispersion methods (d4_dimers)
  • Improved docking scoring functions
  • Machine Learned Force Field (MLFF) development
  • Highly distributed parallelization for high-throughput dataset generation (hrcl_jobs)
  • Astrochemistry

Websites

vergil.chemistry.gatech.edu (Sherrill Group Website)

DyesDB

  • dyesdb.com
  • Visualizes electronic excited state energies for thousands of Vis-NIR organic dyes for dye sensitized solar cells (DOI:10.1039/D3DD00023K)
  • Provides a browser interface for 0nset, a tool for computing the λ onset value for dyes (DOI:10.1016/j.jqsrt.2021.107544)
  • Wrote React.js frontend and Flask backend

r410berry

  • Collaborated with mvee18 to create r410berry.com for the Computational Astrochemistry Research Group @ Ole Miss
  • Wrote the frontend in React.js
  • Deployed and maintained website on a Linode server

Example Repositories

Python

  • hrcl_jobs provides functionality to distribute jobs on compute clusters
  • Provides basic functionalities for interacting with SQL/PostgreSQL databases
  • Example jobspecs for psi4, AutoDock Vina, AP-Net2, and OpenMM

CPP

  • HF is a simple SCF code written in CPP dependent on Psi4

PyBind11 (Python+CPP)

  • d4_dimers has python3 frontend for calling CPP submodule dispersion to accelerate -D4 damping function parameter fitting by over 400x.

Contact Me

Gmail

Pinned Loading

  1. 0nset 0nset Public

    Data analysis to find the onset value

    Python 2

  2. d4_dimers d4_dimers Public

    Python 1

  3. dispersion dispersion Public

    Provides cpp functions for running -D4 dispersion (2body and ATM) in python

    C++ 1

  4. hrcl_jobs hrcl_jobs Public

    Use main thread to communicate with SQL database and run passed functions on worker threads.

    Python 1 1

  5. qm_tools qm_tools Public

    Provides some functions that I have found value in reusing for quantum chemistry related tasks.

    Python 1

  6. HF HF Public

    C++