kylebystrom Goto Github PK

accdb

A Computational Chemistry DataBase

ascii-phonons

Blender extensions for illustrations of phonons

dftd4

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

docs

Materials Project Documentation

fireworks

The Fireworks Workflow Management Repo.

fitting_elephants_in_the_dft_zoo_ijqc_2020

Repository of material for fitting density functional theory to one parameter using Piantadosi's encoding procedure

flare

An open-source Python package for creating fast and accurate atomistic potentials.

jellybeancode

kylebystrom.github.io

Personal website

libcint

general GTO integrals for quantum chemistry

libdftd3

A python wrapper for https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/get-the-current-version-of-dft-d3

maggma

MongoDB aggregation machine

matminer

data mining for Materials Science

matminer_examples

A repo of examples for the matminer (https://github.com/hackingmaterials/matminer) code

ne24

2015 freshman seminar

pa-graph-transformer

pawpyseed

Parallel C/Python package for numerical analysis of PAW DFT wavefunctions

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.

pyscf

Python module for quantum chemistry

pyscf-doc

pyscf-doc

q-e

Mirror of the Quantum ESPRESSO repository. Please do not post Issues or pull requests here. Use gitlab.com/QEF/q-e instead.

qcint

An optimized libcint branch for X86 platform

rachel-planets

savio-training-intro-2016

Materials for Savio introductory training for August 2, 2016.

savio-training-parallel-2016

Materials for Savio parallelization training for September 27, 2016.

skeleton

Starter files for coding assignments