codes.yaml

---
YAMBO:
    categories:
        - ab-initio_engines
    metadata:
        description: |
            A FORTRAN/C code for Many-Body calculations in solid state and molecular physics.
        title: Yambo
        homepage_url: https://www.yambo-code.eu
        documentation_url: https://www.yambo-code.eu/wiki/index.php/Main_Page
        sourcecode_url: https://github.com/yambo-code/yambo.git
        logo: https://fresh.yambo-code.eu/wp-content/uploads/2023/02/yambo_logo_overlay.svg

QuantumESPRESSO:
    categories:
        - ab-initio_engines
    metadata:
        description: |
            Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudo-potential and projector-augmented-wave approaches
        homepage_url: https://www.quantum-espresso.org
        sourcecode_url: https://gitlab.com/QEF/q-e
        documentation_url: https://www.quantum-espresso.org/documentation/
        title: Quantum ESPRESSO
        logo: https://www.quantum-espresso.org/wp-content/uploads/2022/03/quantum_ogo_ok.png

ABINIT:
    categories:
        - ab-initio_engines
        - dmft
    metadata:
        description: |
            ABINIT is a software suite to calculate the optical, mechanical, vibrational, and other observable properties of materials. Starting from the quantum equations of density functional theory, you can build up to advanced applications with perturbation theories based on DFT, and many-body Green's functions (GW and DMFT).
        sourcecode_url: https://github.com/abinit/abinit
        homepage_url: https://www.abinit.org
        title: ABINIT
        logo: https://www.abinit.org/themes/abinit/logo-abinit-2015.svg

WIEN2k:
    categories:
        - ab-initio_engines
    metadata:
        description: |
            ABINIT is a software suite to calculate the optical, mechanical, vibrational, and other observable properties of materials. Starting from the quantum equations of density functional theory, you can build up to advanced applications with perturbation theories based on DFT, and many-body Green's functions (GW and DMFT).
        homepage_url: http://susi.theochem.tuwien.ac.at
        title: WIEN2k
        logo: http://susi.theochem.tuwien.ac.at/img/wien2k_logo_3.gif

VASP:
    categories:
        - ab-initio_engines
    metadata:
        description: |
            The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.
        homepage_url: https://www.vasp.at
        documentation_url: https://www.vasp.at/wiki/index.php/LWANNIER90
        title: VASP
        logo: https://www.vasp.at/wiki/images/vasp_logo_alpha.png

pythtb:
    categories:
        - tb
        - berry
    metadata:
        description: |
            Simple solver for tight binding models for use in condensed matter physics and materials science.
        title: PythTB
        homepage_url: https://www.physics.rutgers.edu/pythtb/
        documentation_url: https://www.physics.rutgers.edu/pythtb/usage.html#pythtb.w90
        sourcecode_url: https://pypi.org/project/pythtb/
        logo: https://www.physics.rutgers.edu/pythtb/_images/graphene.png

tbmodels:
    categories:
        - tb
        - berry
    metadata:
        description: |
            Bmodels is a Python package for evaluating tight-binding models. It features methods for reading and writing tight-binding models to various formats, and evaluating the Hamiltonian and eigenvalues of the system. It is considerably faster than comparable packages, enabling it to handle first-principles derived tight-binding models.
        title: TBmodels
        homepage_url: https://tbmodels.greschd.ch
        sourcecode_url: https://github.com/Z2PackDev/TBmodels
        documentation_url: https://tbmodels.greschd.ch/en/latest/tutorial.html#id3
        logo: https://tbmodels.greschd.ch/en/latest/_images/tbmodels_logo.jpg

z2pack:
    categories:
        - berry
    metadata:
        description: |
            Z2Pack automates the calculation of topological numbers of band-structures. It works with first-principles calculations (z2pack.fp), tight-binding models (z2pack.tb) and explicit Hamiltonian matrices (z2pack.hm).
        homepage_url: https://z2pack.greschd.ch/
        sourcecode_url: https://github.com/Z2PackDev/Z2Pack
        documentation_url: https://z2pack.greschd.ch/
        title: Z2Pack
        logo: https://z2pack.greschd.ch/en/latest/_static/z2_logo_150.png

wanniertools:
    categories:
        - tb
        - berry
    metadata:
        description: |
            An open-source software package for novel topological materials.
        title: WannierTools
        sourcecode_url: https://github.com/quanshengwu/wannier_tools
        homepage_url: http://www.wanniertools.com/
        documentation_url: http://www.wanniertools.com/
        logo: https://github.com/quanshengwu/wannier_tools/raw/master/wt-logo.jpg

wannierberri:
    categories:
        - tb
        - berry
    metadata:
        description: |
            A code to calculate different properties by means of Wannier interpolation: Berry curvature, orbital moment and derived properties.
        sourcecode_url: https://github.com/wannier-berri/wannier-berri
        homepage_url: https://wannier-berri.org
        documentation_url: https://docs.wannier-berri.org/en/master/docs/system.html#id3
        title: Wannier Berri
        logo: https://docs.wannier-berri.org/en/master/_static/Book.png

strawberrypy:
    categories:
        - tb
        - berry
    metadata:
        description: |
            StraWBerryPy (Single-poinT and local invaRiAnts for Wannier Berriologies in Python) is a Python package to calculate topological invariants and quantum-geometrical quantities in non-crystalline topological insulators.
        sourcecode_url: https://github.com/strawberrypy-developers/strawberrypy
        documentation_url: https://strawberrypy.readthedocs.io/en/latest/
        homepage_url: https://strawberrypy.readthedocs.io
        title: StraWBerryPy
        logo: https://strawberrypy.readthedocs.io/en/latest/_static/logo.png

linres:
    categories:
        - tb
        - berry
    metadata:
        description: |
            Code for calculating linear response properties based on tight-binding Hamiltonians. It is mainly used with tight-binding Hamiltonians obtained from wannier90 or from the FPLO DFT code but any tight-binding can be used. A python program for generating sd models that is also interfaced to the linear response code is also included. The code utilizes Kubo formula with constant Gamma approximation to calculate conductivity and the anomalous Hall effect, spin Hall effect and the current induced spin-polarization, which gives rise to the spin-orbit torque. Other response quantities can be easily implemented.
        sourcecode_url: https://bitbucket.org/zeleznyj/wannier-linear-response/src/master/
        homepage_url: https://bitbucket.org/zeleznyj/wannier-linear-response/wiki/Home
        documentation_url: https://bitbucket.org/zeleznyj/wannier-linear-response/wiki/Home
        title: linres
        logo: None

WannierIOjl:
    categories:
        - io-auto
    metadata:
        description: |
            A Julia package for reading/writing wannier90 file formats.
        title: WannierIO.jl
        homepage_url: https://io.wannierjl.org/
        documentation_url: https://io.wannierjl.org/
        sourcecode_url: https://github.com/qiaojunfeng/WannierIO.jl
        logo: None

Wannierjl:
    categories:
        - wannier_engines
        - tb
        - berry
    metadata:
        description: |
            A Julia package for Wannierization and Wannier interpolations.
        title: Wannier.jl
        homepage_url: https://wannierjl.org/
        documentation_url: https://wannierjl.org/
        sourcecode_url: https://github.com/qiaojunfeng/Wannier.jl
        logo: None

SIESTA:
    categories:
        - ab-initio_engines
    metadata:
        description: |
            SIESTA is both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. SIESTA's efficiency stems from the use of a basis set of strictly-localized atomic orbitals. A very important feature of the code is that its accuracy and cost can be tuned in a wide range, from quick exploratory calculations to highly accurate simulations matching the quality of other approaches, such as plane-wave methods.
        title: SIESTA
        homepage_url: https://siesta-project.org/siesta/
        documentation_url: https://siesta-project.org/siesta/Documentation/index.html
        sourcecode_url: https://gitlab.com/siesta-project/siesta
        logo: https://gitlab.com/uploads/-/system/project/avatar/10326616/SIESTA-logo-233x125.png?width=96

FLEUR:
    categories:
        - ab-initio_engines
    metadata:
        description: |
            The FLEUR project provides a simulation tool for materials properties using density functional theory and related methods.
        title: FLEUR
        homepage_url: https://www.flapw.de/MaX-7.0/
        documentation_url: https://www.flapw.de/MaX-7.0/documentation/
        sourcecode_url: https://iffgit.fz-juelich.de/fleur/fleur
        logo: https://iffgit.fz-juelich.de/uploads/-/system/project/avatar/19/fleur__1_.gif?width=96

GPAW:
    categories:
        - ab-initio_engines
    metadata:
        description: |
            GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW) method and the atomic simulation environment (ASE).
        title: GPAW
        homepage_url: https://wiki.fysik.dtu.dk/gpaw/
        documentation_url: https://wiki.fysik.dtu.dk/gpaw/documentation/documentation.html
        sourcecode_url: https://gitlab.com/gpaw/gpaw
        logo: https://gitlab.com/uploads/-/system/project/avatar/875951/gpaw-logo.png?width=96

pySCF:
    categories:
        - ab-initio_engines
    metadata:
        description: |
            The Python-based Simulations of Chemistry Framework (PySCF) is an open-source collection of electronic structure modules powered by Python. The package provides a simple, lightweight, and efficient platform for quantum chemistry calculations and methodology development. PySCF can be used to simulate the properties of molecules, crystals, and custom Hamiltonians using mean-field and post-mean-field methods. To ensure ease of extensibility, almost all of the features in PySCF are implemented in Python, while computationally critical parts are implemented and optimized in C.
        title: pySCF
        homepage_url: https://pyscf.org
        documentation_url: https://pyscf.org/user.html
        sourcecode_url: https://github.com/pyscf/pyscf
        logo: https://pyscf.org/_images/pyscf-logo.png

openMX:
    categories:
        - ab-initio_engines
    metadata:
        description: |
            OpenMX (Open source package for Material eXplorer) is a software package for  nano-scale material simulations based on density functional theories (DFT),  norm-conserving pseudopotentials, and pseudo-atomic localized basis functions. The  methods and algorithms used in OpenMX and their implementation are carefully designed  for the realization of large-scale ab initio electronic structure calculations on  parallel computers based on the MPI or MPI/OpenMP hybrid parallelism. The efficient  implementation of DFT enables us to investigate electronic, magnetic, and geometrical  structures of a wide variety of materials such as bulk materials, surfaces,  interfaces, liquids, and low-dimensional materials. Systems consisting of 1000 atoms can be treated using the conventional diagonalization method if several hundreds  cores on a parallel computer are used.
        title: OpenMX
        homepage_url: https://www.openmx-square.org
        documentation_url: https://www.openmx-square.org/openmx_man3.9/index.html
        sourcecode_url: https://www.openmx-square.org/download.html
        logo: https://www.openmx-square.org/OpenMX_LOGO_S.PNG

elk:
    categories:
        - ab-initio_engines
    metadata:
        description: |
            An all-electron full-potential linearised augmented-plane wave (LAPW) code with many advanced features
        title: Elk
        homepage_url: https://elk.sourceforge.io
        documentation_url: https://elk.sourceforge.io/#documentation
        sourcecode_url: https://elk.sourceforge.io/#download
        logo: https://scc.dipc.org/docs/software/applications/elk/images/elk-logo.jpeg

EPW:
    categories:
        - elph
        - transport
    metadata:
        description: |
            EPW is an open-source community code for ab initio calculations of electron-phonon interactions using Density-Functional Perturbation Theory and Maximally Localized Wannier Functions.
        title: EPW
        homepage_url: https://epw-code.org
        documentation_url: https://docs.epw-code.org/doc/Documentation.html
        sourcecode_url: https://gitlab.com/QEF/q-e/-/tree/develop/EPW
        logo: https://epw-code.org/assets/img/epw_logo.png

Perturbo:
    categories:
        - elph
        - transport
    metadata:
        description: |
            PERTURBO is open source software to compute from first principles the scattering processes between charge carriers (electrons and holes) and phonons, defects, and photons in solid state materials, including metals, semiconductors, oxides, and insulators.
        title: Perturbo
        homepage_url: https://perturbo-code.github.io
        documentation_url: https://perturbo-code.github.io
        logo: https://perturbo-code.github.io/images/PERTURBO_logo_site.svg

EPIq:
    categories:
        - elph
        - transport
    metadata:
        description: |
            EPIq is an open-source software for the calculation of electron-phonon coupling related properties.
        title: EPIq
        homepage_url: https://the-epiq-team.gitlab.io/epiq-site
        documentation_url: https://the-epiq-team.gitlab.io/epiq-site
        sourcecode_url: https://gitlab.com/the-epiq-team/epiq
        logo: https://the-epiq-team.gitlab.io/epiq-site/assets/images/logo_black_200.png

Phoebe:
    categories:
        - elph
        - transport
    metadata:
        description: |
            Phoebe is an open-source code for the ab-initio computation of electron and phonon transport properties of crystalline materials.
        title: Phoebe
        homepage_url: https://mir-group.github.io/phoebe/index
        documentation_url: https://mir-group.github.io/phoebe/index
        sourcecode_url: https://github.com/mir-group/phoebe
        logo: https://github.com/mir-group/phoebe/blob/develop/doc/sphinx/source/_static/icon.png?raw=true

elphbolt:
    categories:
        - elph
        - transport
    metadata:
        description: |
            elphbolt (short for electron-phonon Boltzmann transport) is a modern Fortran (2018 standard) suite of transport codes. It provides a solver for both the coupled and decoupled electron and phonon Boltzmann transport equations (BTEs)
        title: elphbolt
        homepage_url: https://github.com/nakib/elphbolt
        documentation_url: https://github.com/nakib/elphbolt
        sourcecode_url: https://github.com/nakib/elphbolt
        logo: https://github.com/nakib/elphbolt/raw/develop/logo/logo.png

wannier90:
    categories:
        - wannier_engines
        - berry
        - transport
    metadata:
        description: |
            Wannier90 is an open-source code for generating maximally-localized Wannier functions and using them to compute advanced electronic properties of materials with high efficiency and accuracy
        title: wannier90
        homepage_url: https://wannier.org
        documentation_url: https://wannier.org/support/
        sourcecode_url: https://github.com/wannier-developers/wannier90
        logo: https://avatars.githubusercontent.com/u/19983471?s=200&v=4

ase:
    categories:
        - wannier_engines
        - ab-initio_engines
    metadata:
        description: |
            The Atomic Simulation Environment (ASE) is a set of tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations
        title: ASE
        homepage_url: https://wiki.fysik.dtu.dk/ase/
        documentation_url: https://wiki.fysik.dtu.dk/ase/tutorials/tutorials.html
        sourcecode_url: https://gitlab.com/ase/ase
        logo: https://gitlab.com/uploads/-/system/project/avatar/470007/ase256.png?width=96

tb2j:
    categories:
        - magnetism
    metadata:
        description: |
            TB2J is an open-source Python package for the automatic computation of magnetic interactions (including exchange and Dzyaloshinskii-Moriya) between atoms of magnetic crystals from density functional Hamiltonians based on Wanniernfunctions or linear combinations of atomic orbitals. The program is based on Green’s function method with the local rigid spin rotation treated as a perturbation.
        title: TB2J
        homepage_url: https://tb2j.readthedocs.io/en/latest/#
        documentation_url: https://tb2j.readthedocs.io/en/latest/src/tutorial.html
        sourcecode_url: https://github.com/mailhexu/TB2J
        logo: None

sisl:
    categories:
        - tb
    metadata:
        description: |
            sisl is an open-source easy-to-use density functional theory APIframework to post-analyse density functional theory codes output as wellas providing tight-binding calculation capabilities. It couples to a widerange of density functional theory codes and has a high connection withLCAO codes such as Siesta. The tight-binding matrices can be used innon-equilibrium Green function calculations with TBtrans as a backend.
        title: sisl
        homepage_url: https://github.com/zerothi/sisl
        documentation_url: https://zerothi.github.io/sisl/index.html
        sourcecode_url: https://github.com/zerothi/sisl
        logo: None

nanotcad:
    categories:
        - transport
    metadata:
        description: |
            NanoTCAD ViDES is able to simulate nanoscale devices, through the self-consistent solution of the Poisson and the Schroedinger equations, by means of the Non-Equilibrium Green’s Function (NEGF) formalism.
        title: NanoTCAD ViDES
        homepage_url: http://vides.nanotcad.com/vides/
        documentation_url: http://vides.nanotcad.com/vides/documentation
        sourcecode_url: http://vides.nanotcad.com/vides/download-4
        logo: http://vides.nanotcad.com/vides/wp-content/uploads/2015/10/Screen-Shot-2015-10-07-at-3.39.55-PM.png

pyw90:
    categories:
        - io-auto
    metadata:
        description: |
            pyWannier90 uses the library-mode of wannier90 to perform the wannierization on the wave function obtained by PySCF or VASP.
        title: pyWannier90
        homepage_url: https://github.com/hungpham2017/pyWannier90
        sourcecode_url: https://github.com/hungpham2017/pyWannier90
        logo: None

w90iopy:
    categories:
        - io-auto
    metadata:
        description: |
            A Python library for reading and writing Wannier90 files.
        title: wannier90io-python
        homepage_url: https://github.com/wannier-developers/wannier90io-python
        sourcecode_url: https://github.com/wannier-developers/wannier90io-python
        logo: None

wien2wannier:
    categories:
        - io-auto
    metadata:
        description: |
            WIEN2WANNIER is an interface program between Wien2k and Wannier90 to obtain maximally localized Wannier functions from Wien2k calculations.
        title: WIEN2WANNIER
        homepage_url: https://wien2wannier.github.io
        sourcecode_url: https://github.com/wien2wannier/wien2wannier
        logo: https://avatars.githubusercontent.com/u/15891682?s=48&v=4one

bigdft:
    categories:
        - ab-initio_engines
    metadata:
        description: |
            BigDFT is a free software package for physicists and chemists, the main program allows the total energy, charge density, and electronic structure of systems made of electrons and nuclei (molecules and periodic/crystalline solids) to be calculated within density functional theory (DFT), using pseudopotentials, and a wavelet basis.
        title: BigDFT
        homepage_url: https://l_sim.gitlab.io/bigdft-doc/index.html
        documentation_url: https://l_sim.gitlab.io/bigdft-suite/index.html
        sourcecode_url: https://l_sim.gitlab.io/bigdft-suite/users/install.html
        logo: https://l_sim.gitlab.io/bigdft-doc/wp-content/uploads/2020/11/bigdft-logo-retina.png

octopus:
    categories:
        - ab-initio_engines
    metadata:
        description: |
            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.
        title: Octopus
        homepage_url: https://octopus-code.org/documentation/13/
        documentation_url: https://octopus-code.org/documentation/13/manual/
        sourcecode_url: https://octopus-code.org/documentation/13/manual/install/
        logo: https://octopus-code.org/documentation//13/images/180px-Octopus_logo.png

koopmans:
    categories:
        - wannier_engines
        - ab-initio_engines
    metadata:
        description: |
            Koopmans  is a python package for performing and automating Koopmans spectral functional calculations with Quantum ESPRESSO and Wannier90, developed by researchers in the THEOS research group at EPFL
        title: Koopmans
        homepage_url: https://koopmans-functionals.org/en/latest/index.html
        documentation_url: https://koopmans-functionals.org/en/latest/index.html
        sourcecode_url: https://github.com/epfl-theos/koopmans
        logo: https://koopmans-functionals.org/en/latest/_images/koopmans_grey_on_transparent.png

dynamics-w90:
    categories:
        - tb
        - berry
    metadata:
        description: |
            The dynamics-w90 package is a collection of codes for describing light-matter coupling and related properties from Wannier functions.
        title: dynamics-w90
        homepage_url: https://github.com/michaelschueler/dynamics-w90/wiki
        documentation_url: https://github.com/michaelschueler/dynamics-w90/wiki
        sourcecode_url: https://github.com/michaelschueler/dynamics-w90
        logo: https://user-images.githubusercontent.com/53534090/197502799-cdeefb8c-6de6-4f3b-b52c-17af09db9849.svg

wantibexos:
    categories:
        - tb
        - bse
        - berry
    metadata:
        description: |
            Tight Binding package that uses MLWF-TB Hamiltonian from Wannier90, to calculate electronic, optical and excitonic properties of solids. The main feature is to solve Bethe-Salpeter equation, to obtain linear optical response considering quasi-particle effects.
        title: WanTiBEXOS
        homepage_url: https://wantibexos.readthedocs.io/en/latest/index.html
        documentation_url: https://wantibexos.readthedocs.io/en/latest/index.html
        sourcecode_url: https://github.com/ac-dias/wantibexos
        logo: https://wantibexos.readthedocs.io/en/latest/_static/WantBx.png

nemo5:
    categories:
        - transport
        - tb
    metadata:
        description: |
            NEMO5 is the fifth edition of the NanoElectronics MOdeling Tools of the Klimeck group. It incorporates the core concepts and insights gained from 15 years of development of NEMO-1D, NEMO-3D, NEMO-3D-Peta and OMEN. The core capabilities of NEMO5 lie in the atomic-resolution calculation of nanostructure properties: strain relaxation, phonon modes, electronic structure using the tight-binding model, selfconsistent Schroedinger-Poisson calculations, and quantum transport.
        title: NEMO5
        homepage_url: https://engineering.purdue.edu/gekcogrp/software-projects/nemo5/
        documentation_url: https://engineering.purdue.edu/gekcogrp/software-projects/nemo5/numerics.php
        sourcecode_url: https://engineering.purdue.edu/gekcogrp/software-projects/nemo5/availability.php
        logo: https://engineering.purdue.edu/gekcogrp/software-projects/nemo5/img/NEMO5_logo.png

DFTK:
    categories:
        - ab-initio_engines
    metadata:
        description: |
            The density-functional toolkit, DFTK for short, is a collection of Julia routines for plane-wave density-functional theory (DFT). The unique feature of this code is its emphasis on composability and flexibility with the goal of facilitating algorithmic and numerical developments as well as interdisciplinary collaboration in solid-state research.
        sourcecode_url: https://github.com/JuliaMolSim/DFTK.jl/
        homepage_url: https://dftk.org
        documentation_url: https://docs.dftk.org/
        title: DFTK
        logo: https://raw.githubusercontent.com/JuliaMolSim/DFTK.jl/bb8bf8bb861bb9f29e27a7033d7ae65cf3a7344e/docs/logo/DFTK_2000x1000.png