jaclark5

despasito

DESPASITO: Determining Equilibrium State and Parametrization Application for SAFT, Intended for Thermodynamic Output

2020-software-fellow-posters

alchemlyb

the simple alchemistry library

cmake-tutorial

Hands-on exercises for a brief CMake tutorial

design_patterns

easy-pair-table-lammps

A relatively simple python tool to create any pair potential to use with the LAMMPS pair_style table option, and provides an automatic check against the pair_write output.

foyer

A package for atom-typing as well as applying and disseminating forcefields

git_bootcamp

Repository for Git tutorial for MolSSI Software Fellows

gmso

Flexible storage of chemical topology for molecular simulation

hwm93

NASA Horizontal Wind Model HWM93 in Python and Matlab

lammps

Public development project of the LAMMPS MD software package

mapsci

MAPSCI: Multipole Approach of Predicting and Scaling Cross Interactions

mbuild

A hierarchical, component based molecule builder

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.

molssi_devops

RMG-Py

Python version of the amazing Reaction Mechanism Generator (RMG).

iprPy

NIST Interatomic Potential Repository property calculation tools

MolSSI_GitExample

Respository for Git tutorial in MolSSI Software Fellow Workshop

molssiexample

QCElemental

Periodic table, physical constants, and molecule parsing for quantum chemistry.

setup-mingw

TaML

Theory aware Machine Learning

test

test

TRAVIS

Trajectory Analyzer and Visualizer (Unofficial mirror of http://www.travis-analyzer.de/)