snelliott Goto Github PK

aquarius

Aquarius is a parallel quantum chemistry package built on the Cyclops Tensor Framework which provides high-performance structured tensor operations. Aquarius is primarily focused on iterative methods such as CC, CI, and EOMCC.

auto-mech-docs

central repository for Auto-Mech codes

autochem

autofile

file system schema and interface for automech

autoio

autoio_old

autoio

automol

tools for manipulating molecular descriptors

autoparse

wraps python.re for intelligible regular expression syntax

autoparse-1

wraps python.re for intelligible regular expression syntax

core-mechanism

C0-C3 Core Mechanism for Combustion

dint

Simulates classical and semiclassical trajectories of electronically adiabatic and non-adiabatic processes

doc-demo

Demonstrating how to generate documentation with sphinx/readthedocs

elstruct

elstruct-1

a uniform interface for electronic structure codes

estoktp

examol

Designing new molecules as fast as possible with AI and simulation

faster-molecular-hessians

Reduce the amount of computation needed for Hessians using machine learning

interfaces

interfaces-1

I/O-based interfaces to various programs

lohc-score

A dehydrogenation scoring system for LOHC candidates based on 2D features

mechanalyzer

mechanalyzer_old

Generates data for mechanisms

mechdriver

molecular property routines using electronic structure calls

meci-roaming

mess

mess-1

a master equation system solver

moldriver

Molecular property routines using electronic structure calls

qtc

Python modules for quantum thermochemistry calculations.

qtc-1

Quantum Thermochemistry Calculator

ratefit