| [ABINIT](https://www.abinit.org/) | ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave or wavelet basis. |
| [Amber](https://ambermd.org/amber.html) | Amber (originally Assisted Model Building with Energy Refinement) is software for performing molecular dynamics and structure prediction. |
| [Amber](https://ambermd.org/) | Amber (originally Assisted Model Building with Energy Refinement) is software for performing molecular dynamics and structure prediction. |
| [ASE](https://wiki.fysik.dtu.dk/ase) | ASE is a python package providing an open source Atomic Simulation Environment in the Python scripting language. From version 3.20.1 we also include the ase-ext package, it contains optional reimplementations in C of functions in ASE. ASE uses it automatically when installed. |
| [BEEF](http://suncat.stanford.edu/facility/software/functional) | BEEF is a library-based implementation of the Bayesian Error Estimation Functional, suitable for linking against by Fortran- or C-based DFT codes. A description of BEEF can be found at http://dx.doi.org/10.1103/PhysRevB.85.235149. |
| [BEEF](https://beefproject.com/) | BEEF is a library-based implementation of the Bayesian Error Estimation Functional, suitable for linking against by Fortran- or C-based DFT codes. A description of BEEF can be found at http://dx.doi.org/10.1103/PhysRevB.85.235149. |
| [CP2K](https://www.cp2k.org/) | CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and classical pair and many-body potentials. |
| [Critic2](https://aoterodelaroza.github.io/critic2/) | Critic2 is a program for the analysis of quantum mechanical calculation results in molecules and periodic solids. |
| [DFT-D4](https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dftd4) | Generally Applicable Atomic-Charge Dependent London Dispersion Correction. |
| [dftd3-lib](https://github.com/dftbplus/dftd3-lib) | This is a repackaged version of the DFTD3 program by S. Grimme and his coworkers. The original program (V3.1 Rev 1) was downloaded at 2016-04-03. It has been converted to free format and encapsulated into modules. |
| DMACRYS | Old module, description not available. |
| gdma | Old module, description not available. |
| DMACRYS | Description not available. |
| gdma | Description not available. |
| [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](https://www.lammps.org) | LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS 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. LAMMPS runs on single processors or in parallel using message-passing techniques and a spatial-decomposition of the simulation domain. The code is designed to be easy to modify or extend with new functionality. |
| [libcint](https://github.com/sunqm/libcint) | libcint is an open source library for analytical Gaussian integrals. |
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@@ -35,14 +35,14 @@
| [MDI](https://github.com/MolSSI-MDI/MDI_Library) | The MolSSI Driver Interface (MDI) project provides a standardized API for fast, on-the-fly communication between computational chemistry codes. This greatly simplifies the process of implementing methods that require the cooperation of multiple software packages and enables developers to write a single implementation that works across many different codes. The API is sufficiently general to support a wide variety of techniques, including QM/MM, ab initio MD, machine learning, advanced sampling, and path integral MD, while also being straightforwardly extensible. Communication between codes is handled by the MDI Library, which enables tight coupling between codes using either the MPI or TCP/IP methods. |
| [Molden](https://www.theochem.ru.nl/molden/) | Molden is a package for displaying Molecular Density from the Ab Initio packages GAMESS-UK, GAMESS-US and GAUSSIAN and the Semi-Empirical packages Mopac/Ampac |
| [Molpro](https://www.molpro.net) | Molpro is a local_complete system of ab initio programs for molecular electronic structure calculations. |
| mulfit | Old module, description not available. |
| NEIGHCRYS | Old module, description not available. |
| mulfit | Description not available. |
| NEIGHCRYS | Description not available. |
| [Octopus](http://www.tddft.org/programs/octopus/wiki/index.php/Main_Page) | Octopus is a scientific program aimed at the ab initio virtual experimentation on a hopefully ever-increasing range of system types. Electrons are described quantum-mechanically within density-functional theory (DFT), in its time-dependent form (TDDFT) when doing simulations in time. Nuclei are described classically as point particles. Electron-nucleus interaction is described within the pseudopotential approximation. |
| [OpenVDB](https://github.com/AcademySoftwareFoundation/openvdb) | OpenVDB is an open source C++ library comprising a novel hierarchical data structure and a large suite of tools for the efficient storage and manipulation of sparse volumetric data discretized on three-dimensional grids. It was developed by DreamWorks Animation for use in volumetric applications typically encountered in feature film production. |
| [ORCA](http://cec.mpg.de/forum/) | ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules. It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single- and multireference correlated ab initio methods. It can also treat environmental and relativistic effects. |
| PLATON | Old module, description not available. |
| PLATON | Description not available. |
| [PLUMED](https://www.plumed.org) | PLUMED is an open source library for free energy calculations in molecular systems which works together with some of the most popular molecular dynamics engines. Free energy calculations can be performed as a function of many order parameters with a particular focus on biological problems, using state of the art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD. The software, written in C++, can be easily interfaced with both fortran and C/C++ codes. |
| PMIN | Old module, description not available. |
| PMIN | Description not available. |
| [pymatgen](https://pypi.python.org/pypi/pymatgen) | Python Materials Genomics is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. |
| [QuantumESPRESSO](https://www.quantum-espresso.org) | Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft). |
| [spglib-python](https://pypi.python.org/pypi/spglib) | Spglib for Python. Spglib is a library for finding and handling crystal symmetries written in C. |
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@@ -372,7 +372,7 @@
| [code-server](https://github.com/coder/code-server) | Run VS Code on any machine anywhere and access it in the browser. |
| [cppy](https://github.com/nucleic/cppy) | A small C++ header library which makes it easier to write Python extension modules. The primary feature is a PyObject smart pointer which automatically handles reference counting and provides convenience methods for performing common object operations. |
| [cryptography](https://github.com/pyca/cryptography) | cryptography is a package designed to expose cryptographic primitives and recipes to Python developers. |
| cst-studio | Old module, description not available. |
| cst-studio | Description not available. |
| [cURL](https://curl.haxx.se) | libcurl is a free and easy-to-use client-side URL transfer library, supporting DICT, FILE, FTP, FTPS, Gopher, HTTP, HTTPS, IMAP, IMAPS, LDAP, LDAPS, POP3, POP3S, RTMP, RTSP, SCP, SFTP, SMTP, SMTPS, Telnet and TFTP. libcurl supports SSL certificates, HTTP POST, HTTP PUT, FTP uploading, HTTP form based upload, proxies, cookies, user+password authentication (Basic, Digest, NTLM, Negotiate, Kerberos), file transfer resume, http proxy tunneling and more. |
| [DB](https://www.oracle.com/technetwork/products/berkeleydb) | Berkeley DB enables the development of custom data management solutions, without the overhead traditionally associated with such custom projects. |
| [EasyBuild](https://easybuilders.github.io/easybuild) | EasyBuild is a software build and installation framework written in Python that allows you to install software in a structured, repeatable and robust way. |
