| [gau2grid](https://github.com/dgasmith/gau2grid) | A collocation code for computing gaussians on a grid of the form: out_Lp = x^l y^m z^n \sum_i coeff_i e^(exponent_i * (|center - p|)^2) Where the returned matrix dimension are the angular momentum (L) by number of requested points (p). |
| [gdma](https://github.com/psi4/gdma) | Anthony Stone's GDMA (http://www-stone.ch.cam.ac.uk/programs.html) wrapped in CMake for Psi4 (https://github.com/psi4/psi4) |
| [JANPA](https://sourceforge.net/projects/janpa) | JANPA package of programs Overview The aim of the package is to make Natural Population Analysis even more popular by providing a cross-platform open-source tool for performing this analysis. NEW! A new version 2.01 of the janpa program is available. This version features implementation of a newly developed localized property-optimized orbitals (LPOs) and 'the Chemist's LPOs' (CLPOs) orbital localization methods. The package consists of three programs: Janpa - takes MOLDEN-fompatible file as an input and performs NAO/NPA analysis molden2molden - converts MOLDEN-semi-compatible files produced by particular quantum chemistry packages into MOLDEN-compatible files (in an 'extended' MOLDEN format) nwchem2molden - prepares MOLDEN-compatible files from the results of electronic structure calculation done with NwChem Note: As indicated at the NwChem web-site starting from release 6.6 it should be capable of producing the molden files which are readily suitable for JANPA and invoking additional conversion with nwchem2molden should not be necessary |
| [kim-api](https://openkim.org/) | Open Knowledgebase of Interatomic Models. KIM is an API and OpenKIM is a collection of interatomic models (potentials) for atomistic simulations. This is a library that can be used by simulation programs to get access to the models in the OpenKIM database. This EasyBuild only installs the API, the models can be installed with the package openkim-models, or the user can install them manually by running kim-api-collections-management install user MODELNAME or kim-api-collections-management install user OpenKIM to install them all. |
| [LAMMPS](http://lammps.sandia.gov) | LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. Has potentials for solid-state materials (metals, semiconductors) and soft matter (biomolecules, polymers) and coarse-grained or mesoscopic systems. It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic, meso, or continuum scale. |
| [libcint](https://github.com/sunqm/libcint) | libcint is an open source library for analytical Gaussian integrals. |
| [libecpint](https://github.com/robashaw/libecpint) | Libecpint is a C++ library for the efficient evaluation of integrals over ab initio effective core potentials, using a mixture of generated, recursive code and Gauss-Chebyshev quadrature. It is designed to be standalone and generic, and is now in its first stable release. If you experience any problems please raise an issue here; contributions and suggestions are also welcome. |
