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apdft

APDFT calculates quantumchemical results for many molecules at once.

apdft-ti

aphf

Arbitrary precision Hartree-Fock

ase_calculators

bookkeeper

Data management scripts

bumblebee

Interactive data store for analysing trajectory data using SQL/Tableau

clockwork

competing-reactions

contextshare

Simple interface for numpy arrays in multiprocessing contexts.

cp2k

Mirror of official svn repository at sourceforge. Synced every 5 minutes.

diffiqult

A fully autodifferentiable and variational HF

dotfiles

dqc

Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)

euston

FileIO and geometry functions for analysis of quantum chemical simulations

fastapi

FastAPI framework, high performance, easy to learn, fast to code, ready for production

gaussiansrevisited

hammett-revisited

httpie

CLI HTTP client, user-friendly curl alternative with an intuitive UI, JSON support, syntax highlighting, wget-like downloads, extensions, etc.

iago

Implicit Archiver for Generated Observables

libint

Libint: high-performance library for computing Gaussian integrals in quantum mechanics

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics trajectories.

mlscheduling

molan

Data analytics for molecular solids melting points

msc-rasmus

okex-api-v5

planarity

psi4

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

qml

QML: Quantum Machine Learning

quax

Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.

slurm_tools

tools for SLURM