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catalyst.jl

Chemical reaction network and systems biology interface for scientific machine learning (SciML). High performance, GPU-parallelized, and O(1) solvers in open source software

ccfs

Computational Chemistry From Scratch

chem120

Notes from Bill Goddard's Chem 120 class.

chemview

The new generation molecular viewer for IPython notebook

chemxchange

Simple tools to interchange molecular formats

conda-recipes

Build recipes for various conda packages

docpnotes

Notes from Peter Norvig's Design of Computer Programs Class

epubs

Electronic publications of books in the public domain or otherwise available.

generative-ai-for-beginners

12 Lessons, Get Started Building with Generative AI 🔗 https://microsoft.github.io/generative-ai-for-beginners/

graphene

Playing around with 2D materials

libint

libxc

git mirror of libxc

molecularintegrals.jl

Fast, hackable molecular integrals

nanoprojects

A variety of very small programming projects

nwchem

This is a mirror of the official SVN repo, by the powers of git-svn. It is not automatically updated and will often lag behind the SVN repo.

pistol

Automatically exported from code.google.com/p/pistol

plotqcircuit

Visualize quantum circuits with matplotlib

practicalquantumchemistry

Notes for a book on quantum chemistry

pyquante1

pyquante1 contains the files from the sourceforge version of PyQuante 1.6.5

pyquante2

Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.

pythoncrashcourse

A quick introduction to Python for Scientists and Engineers

pytudes

Python programs to practice or demonstrate skills.

ralph-waldo-emerson_essays

A Standard Ebooks version of Emerson's Essays

rpmuller.github.io

User pages for github account

slatercondon

Tools for evaluating the Slater Condon rules for antisymmetric determinants

svgscene

Simple routines to facilitate drawing images for jupyter notebooks using SVG graphics

sympy

A computer algebra system written in pure Python

sympy-paper

Paper for SymPy

systems

tightbinding

Simple SPS* tight binding code based on parameters from Vogl, Hjalmarson & Dow