rjdirisio Goto Github PK

aws-sdk-python-signers

AWS SDK Python Signers provides stand-alone SigV4 signing functionality.

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.

dvr_1d

Colbert-Miller Discrete Variable Representation Calculation to solve 1D Schrodinger Eqn

generaldmc

General Python Diffusion Monte Carlo Package for solving the vibrational Schrodinger Equation.

geometry_optimizer

Local Geometry Optimization on an Arbitrary PES using Scipy

gifxyz

A small python script to generate gifs from xyz files

groundstateapproximation

Generating Excited State Energies based on Diffusion Monte Carlo Ground State: H7O3+ and H9O4+

gspa_dmc

Calculating Excited State Transitions from DMC Wave Functions

harmonicanalysis

Python code to do harmonic analysis on arbitrary molecule given a full dimensional PES.

messyspectra

molstar

A comprehensive macromolecular library

npmoldescriptors

Pure Python/NumPy implementation of select machine learning molecular descriptors.

periodic-table

python-package-best-practices

https://molssi-education.github.io/python-package-best-practices/

pythondmc_discreteweighting

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

pyvibdmc

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

ryan_molecool

MolSSI best practices sample project

ryanxtensorext

A test of xtensor-python and it's fantastic capabilities