Repositories list

• McUtils

  Public
  Utility packages and classes

  C++

  •

  MIT License

  •4•0•0•0•Updated Nov 14, 2024Nov 14, 2024

• Psience

  Public
  nerds luv psience

  Python

  •

  MIT License

  •2•3•1•0•Updated Nov 8, 2024Nov 8, 2024

• pyvibdmc

  Public
  A general purpose library to study vibrational problems using diffusion monte carlo

  Python

  •

  MIT License

  •4•0•0•0•Updated Sep 26, 2024Sep 26, 2024

• .github

  Public
  0•0•0•0•Updated Sep 6, 2024Sep 6, 2024

• References

  Public
  Collection of Markdown tutorials and other documentation

  Mathematica

  •5•1•0•3•Updated Sep 1, 2023Sep 1, 2023

• Peeves

  Public
  Mini-CI package: simplified test running + generation of documentation

  Python

  •

  MIT License

  •0•0•0•0•Updated Aug 4, 2023Aug 4, 2023

• PyVibPTn

  Public
  A package for doing vibrational perturbation theory

  Python

  •

  MIT License

  •0•0•0•0•Updated Oct 6, 2022Oct 6, 2022

• finx

  Public
  simple Jekyll theme

  JavaScript

  •2•0•0•0•Updated Aug 30, 2022Aug 30, 2022

• Binder-McUtils

  Public
  Provides a binder environment for McUtils

  Jupyter Notebook

  •0•0•0•0•Updated May 7, 2022May 7, 2022

• McEnv

  Public
  Simple docker env for consistent code eval

  Python

  •0•0•0•0•Updated Nov 18, 2021Nov 18, 2021

• tensorflow-mpi-container

  Public
  Base container with tensorflow and MPI so we don't need to keep rebuilding MPI

  Dockerfile

  •0•0•0•0•Updated Nov 18, 2021Nov 18, 2021

• PyDVR

  Public
  A python DVR implementation

  Python

  •4•4•0•0•Updated Oct 5, 2021Oct 5, 2021

• NN-DMC-Training

  Public
  Template files for NN-DMC training

  Python

  •0•0•0•0•Updated Jul 1, 2021Jul 1, 2021

• mpi-centos-container

  Public
  CentOS build of MPI for Mox

  Dockerfile

  •0•0•0•0•Updated Jun 24, 2021Jun 24, 2021

• NMAnalysis_DMC

  Public
  Calculating pseudo-normal modes given a DMC wave function by diagonalizing the mass-weighted second moments (of internal coordintes) matrix

  Python

  •1•0•0•0•Updated Jun 16, 2021Jun 16, 2021

• PyHPCDMC

  Public
  A high-performance computing implementation of DMC

  C++

  •0•0•0•0•Updated May 5, 2021May 5, 2021

• RynLib

  Public
  Containerized DMC application for HPCs

  C++

  •

  MIT License

  •1•0•0•0•Updated Feb 17, 2021Feb 17, 2021

• Notes

  Public
  Assorted notes that might have public interest. We'd call it a blog, but we're not really bloggers.

  0•0•0•0•Updated Jan 18, 2021Jan 18, 2021

• WaterHexamer

  Public
  Python

  •1•0•0•0•Updated Jan 7, 2021Jan 7, 2021

• BinderEnv

  Public
  The environment for our Binder deployment

  Python

  •0•0•0•0•Updated Sep 3, 2020Sep 3, 2020

• DumbGDrive

  Public
  Simple, scriptable hook into the Google Drive API for Python

  Python

  •0•0•0•0•Updated Jun 12, 2020Jun 12, 2020

• PyVPT

  Public archive
  Python implementation of some VPT stuff

  Python

  •0•0•0•0•Updated Apr 10, 2020Apr 10, 2020

• ProtWaterPot

  Public
  Python

  •1•0•0•0•Updated Jan 23, 2020Jan 23, 2020

• RynDMC

  Public archive
  A general package for doing DMC

  Python

  •0•0•0•0•Updated Nov 15, 2019Nov 15, 2019

• SHtuff

  Public
  some little traish

  Shell

  •0•0•0•0•Updated Jun 28, 2019Jun 28, 2019

• GroundStateApproximation

  Public
  GSA for DMC Ground State for Water Clusters

  Python

  •1•0•0•0•Updated May 28, 2019May 28, 2019

• H5Plus

  Public archive
  Work on the H5+ molecular ion

  Mathematica

  •1•0•0•1•Updated Apr 27, 2019Apr 27, 2019

• PythonDMC

  Public
  DMC for the Harmonic Oscillator with Discrete Weighting (on the fly births and deaths of the walkers)

  Python

  •1•0•0•0•Updated Nov 7, 2018Nov 7, 2018

• 1d-dvr

  Public
  1 dimensional discrete variable representation methodology

  Python

  •4•1•0•0•Updated May 9, 2018May 9, 2018

• DMC_DescendentWeighting

  Public
  A Diffusion Monte Carlo Code for the Quantum Mechanical Harmonic Oscillator Model. This approach defines each delta function, or 'walker', as its own object, which is not super efficient.

  Python

  •1•0•0•0•Updated Mar 26, 2018Mar 26, 2018