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abinit

The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before embarking on making significant changes, please contact the Abinit group.

accdb

A Computational Chemistry DataBase

alphafold_singularity

Singularity recipe for AlphaFold

basis_set_exchange

A repository for quantum chemistry basis sets

cmakebuild

covid

cyber_training_workshop_2023

CyberTraining workshop 2023

dftd4

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

elpa

A scalable eigensolver for dense, symmetric (hermitian) matrices (fork of https://gitlab.mpcdf.mpg.de/elpa/elpa.git)

exchcxx

Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++

forcebalance

Systematic force field optimization.

ga

Partitioned Global Address Space (PGAS) library for distributed arrays

gauxc

GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, etc) in the Gaussian basis set discretization of Kohn-Sham density function theory (KS-DFT) on heterogenous architectures.

gfcc

Green’s Function Coupled Cluster Library

git-sync

🔃 A GitHub Action for syncing between two independent repositories using force push

gw

gw-approximation

Reference implementation of GW

gw100

GW100 data repository and post processing tools

libint

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

mctc-lib

Modular computation tool chain library

meeko

Interfacing RDKit and AutoDock

multicharge

Electronegativity equilibration model for atomic partial charges

nwchem

NWChem: Open Source High-Performance Computational Chemistry

nwchem-dockerfiles

files to create Docker containers

nwchem-singularity

nwchem-wiki

NWChem Documentation

profess

PRinceton Orbital-Free Electronic Structure Software

ptmpsi

q-e

Mirror of the Quantum ESPRESSO repository. Please do not post Issues or pull requests here. Use gitlab.com/QEF/q-e instead.

qed-ci

A repository for qed-configuration interaction methods