kewh5868

fullrmc

It's a Reverse Monte Carlo (RMC) package, designed with Artificial intelligence and Reinforcement Machine Learning algorithms to solve atomic/molecular model structure by moving its atoms positions until they have the greatest consistency with a set of experimental data and definitions.

DiffuseCode

Suite of programs to simulate disordered and nanomaterials

fpm

Fortran Package Manager (fpm)

giwaxs_forward_sim

packmol

Packmol - Initial configurations for molecular dynamics simulations

debyer

Debye's scattering equation & other analysis of atomistic models.

conduit

Simplified Data Exchange for HPC Simulations

OmpCommonCore

Software to support people learning OpenMP with our book ... The OpenMP Common Core: Making OpenMP Simple Again

ascent

A flyweight in situ visualization and analysis runtime for multi-physics HPC simulations

InSitu-Vis-Tutorial2022

source code and documentation for the In Situ Analysis and Visualization with ParaView Catalyst and Ascent tutorial

METIS

METIS - Serial Graph Partitioning and Fill-reducing Matrix Ordering

getting-started-app

A simple application for the getting started guide in Docker's documentation

DEBUSSY_v2.2-UNIX

Debussy v2.2 for UNIX systems

diffpy.pdfgui

graphical user interface for real space structure refinement to PDF

giwaxs_suite-alevin

Personal repository for GIWAXS data & analysis

HPC

A collection of various resources, examples, and executables for the general NREL HPC user community's benefit. Use the following website for accessing documentation.

ophyd

hardware abstraction in Python with an emphasis on EPICS

cvxbook_additional_exercises

Additional exercises and data for EE364a. No solutions; for public consumption.

pygix

A python library for reduction of 2-dimensional grazing-incidence and fibre diffraction data

SIRIUS

Domain specific library for electronic structure calculations

Auto-GPT

An experimental open-source attempt to make GPT-4 fully autonomous.

Dioptas

Python based GUI-Program for integration and exploration of 2D x-ray diffraction images.

Xi-cam

Xi-cam is a graphical environment for synchrotron data analysis, management, and visualization developed by the Advanced Light Source at Lawrence Berkeley National Laboratory. This is a cross-platform open-source Python project licensed under BSD.

PyHyperScattering

Tools for hyperspectral x-ray and neutron scattering data loading, reduction, slicing, and visualization.

spglib

C library for finding and handling crystal symmetries

pyDABAX

Fast unified access to the famous dabax x-ray database.

2D_diffraction

xrdphase

xray-scattering-tools

Scripts to analyze data from synchrotron X-ray scattering measurements

rapid2

Data connected jupyter notebook for the rapid2 paper