matt-chan

azurehpc

This repository provides easy automation scripts for building a HPC environment in Azure. It also includes examples to build e2e environment and run some of the key HPC benchmarks and applications.

feedstocks

All conda-forge feedstocks, in one convenient place

azhpc-images

Azure HPC/AI VM Images

thyme

Automatically track which applications you use and for how long.

Flik

An experimental local optimization package

Flik

An experimental local optimization package

json_schema

romin

RoMin is a robust minimizer

libcint

general GTO integrals for quantum chemistry

CheMPS2

CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry

horton

HORTON: Helpful Open-source Research TOol for N-fermion systems

3Dmol.js

WebGL accelerated JavaScript molecular graphics library

qcint

An optimized libcint branch for X86 architecture

pyscf

Python module for quantum chemistry

NumpyBuiltinExample

An example program that embeds Python and NumPy using static linking and frozen modules.

NumpyTutorial

Numpy Tutorial. Examples taken from http://wiki.scipy.org/Tentative_NumPy_Tutorial

Numpy_Example

Practice in "NumPy Beginner's Guide 2nd edition"

buildbot

Python-based continuous integration testing framework; your pull requests are more than welcome!

python

python scripts

python-patterns

A collection of design patterns/idioms in Python

horton

HORTON: Helpful Open-source Research TOol for N-fermion systems