amjames

pybind11-tech-share

Slides/Examples from Tech Share about pybind11 - May 23, 2022

QCEngine

A wrapper for Quantum Chemistry engines that adheres to the MolSSI QCSchema.

artifact_hub_testing

test repo for artifact hub github endpoint

bsr_matmul_blog

bsr-dense matmul benchmarks data and scripts

CCReorganization

cmake-ide

Use Emacs as a C/C++ IDE

cookiecutter-compchem

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

dacite

Simple creation of data classes from dictionaries.

davidson

dotfiles

Spent a long time setting things up the way I like.

neg-index-assert-investigate

notes

My notes about things

optrotvib

plotly_tddft

Polyradical_freeze_scheme

psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

psi4numpy

Combining Psi4 and Numpy for education and development.

py_impl-benchmark-adaptive_avg_pool2d

python-novice-inflammation

Software Carpentry introduction to Python for novices using inflammation data.

pytorch

Tensors and Dynamic neural networks in Python with strong GPU acceleration

qhub

QHub deployment tool

Quansight-website

💻 Source code for Quansight Consulting and Labs websites

reDPD

Coming Fall 2017: DPD returns -- This Time It's Personal.

SS_vibave_or

stable-baselines3

PyTorch version of Stable Baselines, reliable implementations of reinforcement learning algorithms.

tblis

TBLIS is a library and framework for performing tensor operations, especially tensor contraction, using efficient native algorithms.

triton

Development repository for the Triton language and compiler

vt_theory_website

xtensor

C++ tensors with broadcasting and lazy computing

xtensor-blas

BLAS extension to xtensor