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ai-plays-flappybird

Using genetic algorithm and neural networks to teach AI to play flappy bird.

autograd

Efficiently computes derivatives of numpy code.

awesome-tensorflow

TensorFlow - A curated list of dedicated resources http://tensorflow.org

awsemmd

Associative memory, Water mediated, Structure and Energy Model (AWSEM) protein simulation code

bader_voronoi_dc_kdtree

boltztrap2_aims_utils

pymatgen Boltztrap2 interface with FHI-aims

cms-python-dev

MolSSI training example project

competitive-programming

My own templates and implementation of important algorithms and data structures for competitive programming

cp2k_wfn_reader

a python module to read and write cp2k wavefunction files

devopscc

dftatom

Routines for Radial Integration of Dirac, Schrödinger, and Poisson Equations

eam_liquid_hg

EAM potential for liquid Hg Belashchenko_2013 in lammps eam.alloy format

elastool

A toolkit for automatic calculation and analysis of elastic constants

elastool_aims

ElasTool for FHI-aims

emc_aims

Effective Mass Calculator for Semiconductors for FHI-aims

enumerate-expressions

Enumerate expressions with n variables without repetition

kyle_vmd

using vmd to visualize a traj

leetcode

This repository contains the solutions and explanations to the algorithm problems on LeetCode. Only medium or above are included. All are written in C++/Python and implemented by myself. The problems attempted multiple times are labelled with hyperlinks.

leetcode_templates

My templates

mlearn

Benchmark Suite for Machine Learning Interatomic Potentials for Materials

molssidevops

This is an example repo for the MolSSI Bootcamp, July 9-10, 2018

mp2d

A program for calculating the MP2D dispersion energy.

packmol

Packmol - Initial configurations for molecular dynamics simulations

plotdigitizer

Python3 app to digitize plot (Under developement)

pyschrodinger

A Python solver for the 1D Schrodinger equation

qball

Qball (also known as qb@ll) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, molecules, solids, and liquids within the Density Functional Theory (DFT) formalism. It is a fork of the Qbox code by Francois Gygi.

qbox-public

Qbox public repository

qbox_libxc

realsh

code generator for efficient real spherical harmonics

recipes