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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.

acpdb

Database interface program for the development of ACPs

acpfit

aoterodelaroza.github.io

Software repository, the website

asturfit

Octave library for the numerical manipulation of equations of state in solids.

bintools

Auxiliary program for analyzing binary files

bse49

Benchmark and reference set for bond separation energies.

critic2

Analysis of quantum chemical interactions in molecules and solids.

dcp

Development of Atom-centered-Potentials.

emsl_basis_set_library

A mirror of the EMSL basis set library for quantum chemistry calculations

escher

Octave routines for the manipulation and plotting of molecular and crystal structures.

escher_examples

Examples for escher, the octave library for plotting and handling molecules and crystals.

fudge

A text-based puzzle game written in modern Fortran.

gibbs2

Thermodynamics of solids in the quasiharmonic approximation.

hiphive-scripts

imgui-goodies

Widgets and utilities for ImGui

liblasso

nciplot

Non-covalent index plots in molecular systems.

pepconf

Benchmark and reference set for conformational energies in peptides

postg

Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.

postg2

Sandbox for trying new things with molecular wavefunctions (wfn/wfx).

predictea

Calculate the mass and pressure profile of a planet given its mass and composition

psi4

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

refdata

Benchmark data for density-functional theory method development.

runwien

A text-based interface for WIEN2k.

stopwatch

A simple stopwatch program for the terminal.

tricks