McCoy Group
We study large amplitude molecular motions. Check out our References project for more info.
University of Washington
Pinned Repositories
1d-dvr
1 dimensional discrete variable representation methodology
BinderEnv
The environment for our Binder deployment
McEnv
Simple docker env for consistent code eval
ProtWaterPot
Psience
nerds luv psience
PyDVR
A python DVR implementation
pyvibdmc
A general purpose library to study vibrational problems using diffusion monte carlo
PyVibPTn
A package for doing vibrational perturbation theory
References
Collection of Markdown tutorials and other documentation
tensorflow-mpi-container
Base container with tensorflow and MPI so we don't need to keep rebuilding MPI
McCoy Group's Repositories
McCoyGroup/PyDVR
A python DVR implementation
McCoyGroup/Psience
nerds luv psience
McCoyGroup/1d-dvr
1 dimensional discrete variable representation methodology
McCoyGroup/McUtils
Utility packages and classes
McCoyGroup/References
Collection of Markdown tutorials and other documentation
McCoyGroup/BinderEnv
The environment for our Binder deployment
McCoyGroup/McEnv
Simple docker env for consistent code eval
McCoyGroup/mpi-centos-container
CentOS build of MPI for Mox
McCoyGroup/NN-DMC-Training
Template files for NN-DMC training
McCoyGroup/ProtWaterPot
McCoyGroup/pyvibdmc
A general purpose library to study vibrational problems using diffusion monte carlo
McCoyGroup/PyVibPTn
A package for doing vibrational perturbation theory
McCoyGroup/RynDMC
A general package for doing DMC
McCoyGroup/RynLib
Containerized DMC application for HPCs
McCoyGroup/tensorflow-mpi-container
Base container with tensorflow and MPI so we don't need to keep rebuilding MPI
McCoyGroup/.github
McCoyGroup/Binder-McUtils
Provides a binder environment for McUtils
McCoyGroup/DMC_DescendentWeighting
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.
McCoyGroup/DumbGDrive
Simple, scriptable hook into the Google Drive API for Python
McCoyGroup/finx
simple Jekyll theme
McCoyGroup/GroundStateApproximation
GSA for DMC Ground State for Water Clusters
McCoyGroup/H5Plus
Work on the H5+ molecular ion
McCoyGroup/NMAnalysis_DMC
Calculating pseudo-normal modes given a DMC wave function by diagonalizing the mass-weighted second moments (of internal coordintes) matrix
McCoyGroup/Notes
Assorted notes that might have public interest. We'd call it a blog, but we're not really bloggers.
McCoyGroup/Peeves
Mini-CI package: simplified test running + generation of documentation
McCoyGroup/PyHPCDMC
A high-performance computing implementation of DMC
McCoyGroup/PythonDMC
DMC for the Harmonic Oscillator with Discrete Weighting (on the fly births and deaths of the walkers)
McCoyGroup/PyVPT
Python implementation of some VPT stuff
McCoyGroup/SHtuff
some little traish
McCoyGroup/WaterHexamer