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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

  • 🔭 Graduate Student Researcher at Georgia Tech in the Sherrill Group
  • 🌱 Currently learning more C++ for Psi4 development
  • 💻 Neovim (nvim config)

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

DyesDB

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

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