apps.yaml

---
# diffusion-electrolyte-mixture:
#     metadata:
#         title: Diffusion Electrolyte Mixture
#         description: |
#             This workflow uses the SimStack framework features to perform Molecular Dynamics simulation to calculate the diffusion coefficient of the components in binary mixture of electrolytes.
#         authors: Saientan Bag
#         external_url: https://github.com/saientan/Diffusion_Electrolyte_Mixture
#         documentation_url: https://github.com/saientan/Diffusion_Electrolyte_Mixture/blob/main/README.md
#         logo: https://raw.githubusercontent.com/saientan/Diffusion_Electrolyte_Mixture/main/Diffusion.png
#         state: development
#         version: '1.0'
#     categories:
#         - classical
#         - technology-simstack
MADAP:
    categories:
        - data-analysis
        - data-visualization
        - utilities
    git_url: https://github.com/fuzhanrahmanian/MADAP.git
    metadata:
        authors: Fuzhan Rahmanian
        description: |
            Modular and Autonomous Data Analysis Platform (MADAP) is a well-documented python package which can be used for electrochmeical data analysis for three different classes: Impedance, Arrhenius and Voltammetry
        documentation_url: https://fuzhanrahmanian.github.io/MADAP/
        state: stable
        title: MADAP
        external_url: https://youtu.be/nL-eJpb1AxI
        version: 0.11.0
        logo: https://raw.githubusercontent.com/fuzhanrahmanian/MADAP/master/logo.png
aiidalab-qe:
    categories:
        - technology-aiida
        - technology-aiidalab
        - quantum
    git_url: https://github.com/aiidalab/aiidalab-qe.git
    metadata:
        authors:
            $ref: https://aiidalab.github.io/aiidalab-qe/metadata.json#authors
        description: |
            Compute band structures and other structure properties with Quantum ESPRESSO
            on the AiiDAlab platform.
        logo: https://raw.githubusercontent.com/aiidalab/aiidalab-qe/master/miscellaneous/logos/QE.jpg
        state:
            $ref: https://aiidalab.github.io/aiidalab-qe/metadata.json#state
        title: Quantum ESPRESSO AiiDAlab app
        external_url: https://www.materialscloud.org/work/aiidalab
        version:
            $ref: https://aiidalab.github.io/aiidalab-qe/metadata.json#version
optimade-web:
    categories:
        - technology-materials-cloud
        - utilities
    metadata:
        authors: Casper Welzel Andersen
        description: |
            Graphical client hosted on Materials Cloud to search databases that
            implement the OPTIMADE API (https://www.optimade.org/).
        external_url: https://www.materialscloud.org/work/tools/optimadeclient
        logo: https://raw.githubusercontent.com/aiidalab/aiidalab-optimade/master/img/optimade-no-text-transparent-bg.png
        state: development
        title: OPTIMADE Web Client
dft-vasp:
    metadata:
        title: DFT-VASP
        description: |
            The DFT-VASP WaNo implements a wide range of methods available within the VASP code.
        authors: Celso R. C. Rêgo
        external_url: https://www.simstack.de
        documentation_url: https://github.com/KIT-Workflows/DFT-VASP/blob/main/README.md
        logo: https://raw.githubusercontent.com/KIT-Workflows/DFT-VASP/main/DFT-VASP.png
        state: development
        version: '1.0'
    categories:
        - quantum
        - technology-simstack
# format-converter:
#     metadata:
#         title: Format-Converter
#         description: |
#             This app uses ASE technology to convert a geometry file from x to y format.
#         authors: Celso R. C. Rêgo
#         external_url: https://www.simstack.de
#         documentation_url: https://github.com/KIT-Workflows/Format-Converter/blob/master/README.md
#         logo: https://raw.githubusercontent.com/KIT-Workflows/Format-Converter/master/Files-Format.png
#         state: development
#         version: '1.0'
#     categories:
#         - technology-ase
#         - technology-simstack
dft-surface:
    metadata:
        title: DFT-Surface
        description: |
            This workflow uses the SimStack framework features to perform as an option a single shot DFT calculation of molecules absorbing on a surface.
        authors: Celso R. C. Rêgo
        external_url: https://www.simstack.de
        documentation_url: https://github.com/KIT-Workflows/DFT-Surface/blob/main/README.md
        logo: https://raw.githubusercontent.com/KIT-Workflows/DFT-Surface/main/dft_surface_logo.png
        state: development
        version: '1.0'
    categories:
        - quantum
        - technology-simstack
density-neb:
    metadata:
        title: densityNEB
        description: |
            Code for calculating the path of least resistance between two points in a scalar field using nudged elastic band (NEB).
        authors: Peter Bjørn Jørgensen
        external_url: https://github.com/BIG-MAP/densityNEB
        documentation_url: https://github.com/BIG-MAP/densityNEB/blob/main/README.md
        logo: https://github.com/BIG-MAP/densityNEB/raw/main/logo/logo.png
        state: development
    categories:
        - utilities
qm9-schnet-uncertainty:
    metadata:
        title: QM9 SchNet Uncertainty
        description: |
            A BioLib app for predicting atomization energies of QM9-like molecules with calibrated uncertainty using an ensemble of graph neural network models. For details about the method, please see our paper: https://doi.org/10.1088/2632-2153/ac3eb3.
        authors: Jonas Busk
        external_url: https://biolib.com/jbusk/qm9-schnet-uncertainty/
        documentation_url: https://github.com/BIG-MAP/qm9-schnet-uncertainty-app/blob/main/README.md
        logo: https://raw.githubusercontent.com/jonasbusk/big-map-registry/logo/images/icon.png
        state: development
    categories:
        - technology-ase
    git_url: https://github.com/BIG-MAP/qm9-schnet-uncertainty-app/
HELAO:
    metadata:
        title: HELAO
        description: |
            Small fastAPI based framework to deploy active learning and laboratory automation to a distributed fleet of research instruments. Contains many drivers and high level actions and datamanagement for a wide range of instruments.
        authors: Fuzhan Rahmanian, Jackson Flowers, Dan Guevarra, Matthias Richter, Maximilian Fichtner, Phillip Donnely, John M Gregoire, Helge S Stein
        external_url: https://github.com/helgestein/helao-pub
        documentation_url: https://github.com/helgestein/helao-pub/blob/master/helao%20guide.pdf
        logo: https://raw.githubusercontent.com/helgestein/helao-pub/master/helaologo.svg
        state: development
        version: '2.1'
    categories:
        - technology-lab
        - technology-active-learning
prisma:
    metadata:
        title: PRISMA
        description: |
            An app for high-throughput analysis of spectra. More details in the app homepage and peer-reviewed article.
        authors: Eibar Flores
        external_url: https://github.com/BIG-MAP/PRISMA
        logo: https://raw.githubusercontent.com/BIG-MAP/PRISMA/main/docs/figures/logo.png
        state: development
    categories:
        - data-analysis
        - utilities
clease-gui:
    metadata:
        title: CLEASE GUI
        description: |
            A notebook-based graphical user interface for the Cluster Expansion code CLEASE.
            The app is only a GUI, and requires a working version of the CLEASE code.
            For more information on CLEASE, please refer to the CLEASE documentation (https://clease.readthedocs.io/).
        authors: Alexander S. Tygesen, Jin Hyun Chang
        external_url: https://gitlab.com/computationalmaterials/clease-gui
        documentation_url: https://clease-gui.readthedocs.io
        logo: https://gitlab.com/computationalmaterials/clease-gui/-/raw/master/clease_gui/assets/clease_logo.png
        state: development
    categories:
        - data-analysis
        - utilities
        - technology-ase
# rs-at-md:
#     metadata:
#         title: rs@md
#         description: |
#             Reactive Step Molecular Dynamics. rs@md is a wrapper program written in C++ to wrap around a classical molecular dynamics engine to introduce reactive steps.
#         authors: Myra Biedermann, Youssef Mabrouk
#         external_url: https://github.com/YoussefMabrouk/rsmd
#         state: development
#     categories:
#         - classical
# battery-electrodes:
#     metadata:
#         title: Battery-Electrodes
#         description: |
#             This workflow uses the SimStack framework features to simulate DFT calculations based on the VASP (QE) code to evaluate the mechanical and thermodynamic stability of the potential cathode material.
#         authors: Celso R. C. Rêgo, Wolfgang Wenzel
#         external_url: https://simstack.readthedocs.io/
#         documentation_url: https://github.com/KIT-Workflows/Battery-Electrodes/blob/main/README.md
#         logo: https://raw.githubusercontent.com/KIT-Workflows/Battery-Electrodes/main/Funnel_Battery.png
#         state: development
#         version: '1.0'
#     categories:
#         - quantum
#         - technology-simstack
#         - technology-ase
FullProfAPP:
    metadata:
        title: FullProfAPP
        description: |
            An PyQt5 based graphical user interface for the automated analysis of powder X-ray diffraction data based on the refinement engine FullProf.
        authors: Oier Arcelus, Juan Rodriguez-Carvajal, Nebil Ayape Katcho
        external_url: https://www.ill.eu/sites/fullprof/php/downloads.html
        documentation_url: https://fullprofapp.readthedocs.io/en/stable/
        logo: https://gitlab.com/d7081/fullprofapp/-/tree/main/src/fpgui/icons/splash.png
        state: development
        version: 1.1.0
    categories:
        - data-analysis
        - utilities
    git_url: https://gitlab.com/d7081/fullprofapp/
aiida-seigrowth:
    metadata:
        title: aiida-seigrowth
        description: |
            A plugin to AiiDA for a numerical framework which describes the growth of the Solid Electrolyte Interface across a graphitic anode of a Lithium-ion battery by coupling Pseudo-2Dimensional modeling with Population Balance Modeling.
        authors: L. Banetta, G. Frungieri, G. Boccardo, A. Buffo, M. Vanni, D.L. Marchisio
        external_url: https://github.com/lucabanetta/aiida-seigrowth
        documentation_url: https://github.com/lucabanetta/aiida-seigrowth/blob/main/README.md
        state: development
        version: 0.1.0
    categories:
        - wp3
        - technology-aiida
electrolyte-screening:
    metadata:
        title: Electrolyte-Screening
        description: |
            In this workflow, we use the SimStack framework features to screening electrolytes systems using DFT calculation.
        authors: Celso R. C. Rêgo, Wolfgang Wenzel
        external_url: https://simstack.readthedocs.io/
        documentation_url: https://github.com/KIT-Workflows/Electrolyte-Screening/blob/main/README.md
        logo: https://raw.githubusercontent.com/KIT-Workflows/Electrolyte-Screening/main/logo_workflow.png
        state: development
        version: '1.0'
    categories:
        - quantum
        - technology-simstack
        - technology-ase
SEI-Builder:
    metadata:
        title: SEI Builder
        description: |
            This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the crystal grains of the inorganic salts formed during the SEI's reaction.
        authors: P. De Angelis, R. Cappabianca, P. Asinari, E. Chiavazzo
        external_url: https://github.com/paolodeangelis/SEI_builder
        documentation_url: https://sei-builder.readthedocs.io
        logo: https://raw.githubusercontent.com/paolodeangelis/SEI_builder/main/img/logo.png
        state: development
        version: 0.1.0
    categories:
        - wp3
        - utilities
        - technology-ase
        - classical
    git_url: https://github.com/paolodeangelis/SEI_builder
HierCVAE:
    categories:
        - generative-model
        - inverse-design
        - ml-metadata
        - wp11
    git_url: https://github.com/raulorteg/HierCVAE-demo
    metadata:
        authors: Raul Ortega
        description: |
            Hierarchical Conditional Variational Autoencoder. A BioLib app for inverse design of molecules given the electron band gap.
        logo: https://githubraw.com/raulorteg/big-map-registry/logo/logo/icon.png
        state: development
        title: HierCVAE
        external_url: https://biolib.com/ATGGAGCTGTACGTTAAG/HierCVAE/
yadg:
    metadata:
        title: yadg
        description: |
            yadg: yet another datagram. FAIR data parser for time-resolved experimental data. Part of the dgbowl suite of tools for digital (electro-)catalysis and battery materials research, developed at Empa.
        authors: Peter Kraus, Nicolas Vetsch
        documentation_url: https://dgbowl.github.io/yadg
        logo: https://dgbowl.github.io/images/yadg.png
        state: development
        version: '4.2'
    git_url: https://github.com/dgbowl/yadg
    categories:
        - technology-lab
        - stakeholder
        - stakeholder-aurora
tomato:
    metadata:
        title: tomato
        description: |
            tomato: au-tomation without the pain. Instrument automation library. Part of the dgbowl suite of tools for digital (electro-)catalysis and battery materials research, developed at Empa.
        authors: Peter Kraus, Loris Ercole
        documentation_url: https://dgbowl.github.io/tomato
        logo: https://dgbowl.github.io/images/tomato.png
        state: development
        version: '0.2'
    git_url: https://github.com/dgbowl/tomato
    categories:
        - technology-lab
        - stakeholder
        - stakeholder-aurora
aiidalab-aurora:
    metadata:
        title: Aurora AiiDAlab
        description: |
            AiiDAlab app for the Autonomous robotic battery innovation platform (Aurora) BIG-MAP Stakeholder initiative
        authors: Loris Ercole
        documentation_url: https://github.com/epfl-theos/aiidalab-aurora/blob/main/README.md
        state: registered
    git_url: https://github.com/epfl-theos/aiidalab-aurora
    categories:
        - technology-aiida
        - technology-aiidalab
        - technology-lab
        - stakeholder
        - stakeholder-aurora
qemu-web-desktop:
    metadata:
        title: DARTS
        description: |
            Data Analysis Remote Treatment Service (DARTS) is a remote desktop service that launches virtual machines in the cloud, and displays them in your browser. These machines can be used for, e.g., scientific data treatment. DARTS can be installed and configured in minutes to provide data treatment and simulation environments, for instance running Quantum ESPRESSO (QE) via the Atomic Simulation Environment (ASE).
        authors: Emmanuel Farhi
        logo: https://gitlab.com/soleil-data-treatment/soleil-software-projects/remote-desktop/-/raw/master/src/html/desktop/images/darts_logo.png
        state: stable
        documentation_url: https://gitlab.com/soleil-data-treatment/soleil-software-projects/remote-desktop/-/blob/master/README.md
    git_url: https://gitlab.com/soleil-data-treatment/soleil-software-projects/remote-desktop
    categories:
        - utilities
        - technology-simstack
        - data-analysis
nmrium:
    metadata:
        title: NMRium
        description: |
            NMRium is a tool for visualizing 1D and 2D NMR spectra that are stored in JCAMP-DX format directly in your web browser.
        authors: Luc Patiny, Michaël Zasso, Hamed Musallam, Alejandro Bolaños, Julien Wist
        logo: https://www.nmrium.org/brand/nmrium-logo.svg
        state: stable
        external_url: https://www.nmrium.org
        documentation_url: https://nmrdata.github.io/bigmap-solid-state-nmr/
    git_url: https://github.com/cheminfo/nmrium
    categories:
        - data-visualization
        - data-analysis
galvanicium:
    metadata:
        title: Galvanicium
        description: |
            Galvanicium is a web application made to display and superimpose measurements from potentiostats and battery cyclers.
        authors: Michaël Zasso, Daniel Kostro, Santiago Miranda, Luc Patiny
        logo: https://www.galvanicium.org/images/galvanicium.svg
        state: stable
        documentation_url: https://www.galvanicium.org/
    git_url: https://github.com/zakodium-oss/galvanicium-app
    categories:
        - data-visualization
dft-qe:
    metadata:
        title: DFT-QE
        description: |
            The DFT-QE WaNo implements various methods available within the Quantum Espresso code.
        authors: Celso R. C. Rêgo
        external_url: https://simstack.readthedocs.io/en/latest/
        documentation_url: https://github.com/KIT-Workflows/DFT-QE/blob/main/README.md
        logo: https://raw.githubusercontent.com/KIT-Workflows/DFT-QE/main/dft_qe_logo.png
        state: development
        version: '1.0'
    categories:
        - quantum
        - technology-simstack
        - technology-ase

datalab:
    metadata:
        title: Datalab
        description: |
            Datalab is a place to store your experimental data and the connections between them.
        authors: Joshua Bocarsly, Matthew Evans
        external_url: https://github.com/the-grey-group/datalab
        documentation_url: https://the-datalab.readthedocs.io
        logo: https://avatars.githubusercontent.com/u/50706292?s=200&v=4
        state: development
        version: '0.1'
    categories:
        - data-management
        - data-analysis
        - stakeholder
EVA:
    metadata:
        title: EVA
        description: |
            Electrochemistry Visualization Application is an application dedicated to electrochemical data analysis.
        authors: Marc Duquesnoy, Matheus Leal De Souza, Mathieu Morcrette, Alejandro A. Franco
        logo: https://www.erc-artistic.eu/fileadmin/user_upload/EVA/images/logo.pdf
        state: development
        documentation_url: https://www.erc-artistic.eu/fileadmin/user_upload/EVA/index.html
    git_url: https://github.com/ARTISTIC-ERC/EVA
    categories:
        - data-visualization
        - data-analysis
SEI-Active-learning-workflow:
    metadata:
        title: SEI-Model-Active-Learning
        description: |
            Workflow for coupling Solid Electrolyte Interface (SEI) model with Active Learning approach
        authors: Mohammad Soleymanibrojeni, Celso R. C. Rêgo
        external_url: https://github.com/KIT-Workflows/SEI-Model-Active-Learning
        documentation_url: https://github.com/KIT-Workflows/SEI-Model-Active-Learning/blob/main/README.md
        logo: https://github.com/KIT-Workflows/SEI-Model-Active-Learning/blob/main/logo.png
        state: development
        version: '1.0'
    categories:
        - technology-active-learning
        - technology-simstack
        - wp3