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cleanbib

Probabilistically assign gender and race proportions of first/last authors pairs in bibliography entries

cmakepackagingproject

A C++ dependency manager written in CMake

deepdrivemd-pipeline

DeepDriveMD: Deep-Learning Driven Adaptive Molecular Simulations

developertools

Documentation and tools for NWChemEx developers

diffpy-release

Scripts for building binary release bundle for Linux and Mac.

diffpy.srfit

framework for complex modeling and atomic structure optimization

diffpy.srreal

Python library for PDF calculation and assortment of real-space utilities.

diffpy.structure

Crystal structure container and parsers for structure formats.

diffpy.utils

General purpose shared utilities for diffpy.

doctest

The fastest feature-rich C++11/14/17/20/23 single-header testing framework

energyleveller

A python script to plot an energy level diagram from an input file.

eon-tools

Python utilities to analyze results produced with the EON kinetic Monte Carlo code

exaepi

An agent-based epidemiological simulation code using AMReX

exchcxx

Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++

ga

Partitioned Global Address Space (PGAS) library for distributed arrays

gau2grid

Fast computation of a gaussian and its derivative on a grid.

integratorxx

libdiffpy

DiffPy C++ library for calculation of PDF and other real-space quantities

libobjcryst

ObjCryst++ re-packaged for installation as a shared library

libxc

lio

Linear implementation of DFT calculations (CPU and GPU)

md-tools

Collection of MD tools

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.

molecules

Machine learning for molecular dynamics.

nwchem-1

NWChem: Open Source High-Performance Computational Chemistry

nwx_ta

NWChemEx - Testing and Assessment

phire

The tools used by Emilio for Line's GEM summer internship project

pyobjcryst

Python bindings to ObjCryst++ Object-Oriented Crystallographic Library

qstem

STEM/TEM/Coherent CBED image simulations

se4science.org