2D and 3D molecular visualization in Jupyter notebooks using 3DMol.js and D3.js

Spotify song downloader without injecting into the windows client

All the awesome tools, docs, and training on Docker and Mirantis Swarm Mode (SwarmKit)

DFTB+ general package for performing fast atomistic simulations

Light-weight tight-binding framework

Automated discovery of reaction Mechanisms and Kinetics

Python client for TeraChem Cloud

Linux kernel source tree

An extremely fast Python package installer and resolver, written in Rust.

A modern Python package and dependency manager supporting the latest PEP standards

MolSSI Integral Reference Project

Chemcrow

A plugin to use Nvidia GPU in PySCF package

NoFWL Desktop Application

An optimized libcint branch for X86 architecture

general GTO integrals for quantum chemistry

QUICK: A GPU-enabled ab intio quantum chemistry software package

Open Source Spotify Client

do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals

i-PI: a universal force engine

An advanced distributed task flow management on top of Celery

Replace Starlette's TestClient from `requests` to `httpx`! 🎉

The lean application framework for Python. Build sophisticated user interfaces with a simple Python API. Run your apps in the terminal and a web browser.

Code and documentation to train Stanford's Alpaca models, and generate the data.

LLM Chain for answering questions from documents with citations

Python in High Performance Computing

Deep learning for molecules and materials book

Poetry plugin for dynamically extracting the package version from a __version__ variable or a Git tag.

NumPy & SciPy for GPU

Solutions for Modern Quantum Chemistry, Szabo & Ostlund