nileshjchoudhary Goto Github PK

allen-tildesley

Sample code from Allen & Tildesley's Computer Simulation of Liquids, 1st Ed. See https://github.com/Allen-Tildesley/examples for modernized and updated examples from the 2nd edition.

amazon-braket-examples

Example notebooks that show how to apply quantum computing in Amazon Braket.

atomsk

Atomsk: A Tool For Manipulating And Converting Atomic Data Files -

aws-hpc-tutorials

bash_scripts

Few important bash scripts which are useful to the server admin and analysis of trajectories as well.

boilerplate

Example Project - wordpress plugin

cassandra

Mirror of Apache Cassandra

chemical-thermodynamics

Thermodynamic flash calculation solvers written in Python. Implementing different equations of state (in order of difficulty).

clapeyron.jl

Clapeyron (formerly OpenSAFT) provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-parameter, and COSMO-SAC.

cool_python_apps

Small and cool python apps including bitcoin mining, language translator etc.

coolprop

Thermophysical properties for the masses

crescale-gromacs

Fork including implementation of stochastic cell rescaling

cylindrical-pressure-tensor

Post-analysis code for calculating the local pressure tensor in cylindrical geometries.

dask

Parallel computing with task scheduling

depthfirstsearch

Recursive and iterative DFS

diffusionfusion

Calculate position-dependent diffusivity functions from trajectory data (usually from molecular dynamics). The approach is described in http://doi.org/10.1021/ct300867e . The fractional Smoluchowski model is described in http://doi.org/10.1038/srep35913 .

enhanced_sampling_methods_tutorials

Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..

environmentfinder

Tool for finding atomic environments in crystal structures

eos

Equations of State and Flash Calculation for multicomponent

finding-properties-using-pitzer-second-virial-coefficient

This project help to find compressibility factor and pressure/volume using the conditions of Pitzer's second virial coefficient. It checks whether compressibility factor is linear function of reduced pressure and then displays the required result.

flash

Two-phase Flash Calculation

flashcalculation-marchingalgorithm

Using compositional approach to model fluid flow and pressure profile along a well.

flow-through-driven-cavity-finite-element-analysis-cfd

Flow through driven cavity Finite element analysis

flows_for_atomic_solids

gas_model

Model optimization based on second virial and viscosity coefficients

gashydrates.github.io

gems3k

gemsgui

genice

A swiss army knife to generate proton-disordered ice structures.

genstride

A generalized deep learning approach for local structure identification in molecular simulations