alexvakimov

xtensor

C++ tensors with broadcasting and lazy computing

qutip

QuTiP: Quantum Toolbox in Python

dwave-ocean-sdk

Installer for D-Wave's Ocean tools

StrapDown.js

:sparkles: StrapDown.js is an awesome javascript tool to quickly publish nice-looking web-pages in pure Markdown :pencil:, with no server side compilation :sunglasses: →

dwave-system

An API for easily incorporating the D-Wave system as a sampler, either directly or through Leap's cloud-based hybrid samplers

python_scripting_cms

Python Data and Scripting course for computational chemists

hybrid-perovskites

DFT optimised crystal structures of inorganic and hybrid halide perovskites

sharc

The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.

NEXMD

pySpawn17

A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations

unixmd

CMS-Python-DevOps

This is the older version of our Python Package Development Workshop - Please see our updated materials -

CAT

A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.

JADE-NAMD

JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation

Surface_Hopping

Fewest Switches Surface Hopping (1990)

2022-meeting

CSSI PI Meeting 2022

Cyber_Training_Workshop_2022

CyberTraining workshop 2022

qm-tools

MolSSI Quantum Mechanics Tools workshop

FGR

Equilibrium and Non-Equilibrium Fermi's Golden Rule for Charge Transfer Rates

polarization_integrals

Efficient C++ implementation of the polarization integrals according to Schwerdtfeger et al. Phys. Rev. A 37, 2834-2842

TTSOFT

J. Chem. Theory Comput. 13: 4034-4042 (2017)

Project_HEOM

The working files and examples from HEOM in Libra are contained here.

mqds

A High-Performance Molecular Quantum Dynamics and Spectroscopy package for general system-bath problems

lesson-template

libsde

libSDE is an open-source Java library for simulating systems of stochastic differential equations (SDEs).

Pysces

ctramer

pySpawn17

A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations

MIWCode

HEOM_Amber