aiida-core
The official repository for the AiiDA code
Stars: 505
AiiDA (www.aiida.net) is a workflow manager for computational science with a strong focus on provenance, performance and extensibility. **Features** * **Workflows:** Write complex, auto-documenting workflows in python, linked to arbitrary executables on local and remote computers. The event-based workflow engine supports tens of thousands of processes per hour with full checkpointing. * **Data provenance:** Automatically track inputs, outputs & metadata of all calculations in a provenance graph for full reproducibility. Perform fast queries on graphs containing millions of nodes. * **HPC interface:** Move your calculations to a different computer by changing one line of code. AiiDA is compatible with schedulers like SLURM, PBS Pro, torque, SGE or LSF out of the box. * **Plugin interface:** Extend AiiDA with plugins for new simulation codes (input generation & parsing), data types, schedulers, transport modes and more. * **Open Science:** Export subsets of your provenance graph and share them with peers or make them available online for everyone on the Materials Cloud. * **Open source:** AiiDA is released under the MIT open source license
README:
AiiDA (www.aiida.net) is a workflow manager for computational science with a strong focus on provenance, performance and extensibility.
| Latest release |
|
| Getting help |
|
| Build status |
|
| Activity |
|
| Community |
|
- Workflows: Write complex, auto-documenting workflows in python, linked to arbitrary executables on local and remote computers. The event-based workflow engine supports tens of thousands of processes per hour with full checkpointing.
- Data provenance: Automatically track inputs, outputs & metadata of all calculations in a provenance graph for full reproducibility. Perform fast queries on graphs containing millions of nodes.
- HPC interface: Move your calculations to a different computer by changing one line of code. AiiDA is compatible with schedulers like SLURM, PBS Pro, torque, SGE or LSF out of the box.
- Plugin interface: Extend AiiDA with plugins for new simulation codes (input generation & parsing), data types, schedulers, transport modes and more.
- Open Science: Export subsets of your provenance graph and share them with peers or make them available online for everyone on the Materials Cloud.
- Open source: AiiDA is released under the MIT open source license
Please see AiiDA's documentation.
The AiiDA team appreciates help from a wide range of different backgrounds. Small improvements of the documentation or minor bug fixes are always welcome.
Please see the Contributor wiki on how to get started.
If you are experiencing problems with your AiiDA installation, please refer to the FAQ page of the documentation. For any other questions, discussion and requests for support, please visit the Discourse server.
If you use AiiDA in your research, please consider citing the following publications:
- S. P. Huber et al., AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance, Scientific Data 7, 300 (2020); DOI: 10.1038/s41597-020-00638-4
- M. Uhrin et al., Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows, Computational Materials Science 187, 110086 (2021); DOI: 10.1016/j.commatsci.2020.110086
If the ADES concepts are referenced, please also cite:
- Giovanni Pizzi, Andrea Cepellotti, Riccardo Sabatini, Nicola Marzari,and Boris Kozinsky, AiiDA: automated interactive infrastructure and database for computational science, Computational Materials Science 111, 218-230 (2016); DOI: 10.1016/j.commatsci.2015.09.013
AiiDA is distributed under the MIT open source license (see LICENSE.txt).
For a list of other open source components included in AiiDA, see open_source_licenses.txt.
AiiDA is a NumFOCUS Affiliated Project and supported by the MARVEL National Centre of Competence in Research, the MaX European Centre of Excellence and by a number of other supporting projects, partners and institutions, whose complete list is available on the AiiDA website acknowledgements page.
For Tasks:
Click tags to check more tools for each tasksFor Jobs:
Alternative AI tools for aiida-core
Similar Open Source Tools
aiida-core
AiiDA (www.aiida.net) is a workflow manager for computational science with a strong focus on provenance, performance and extensibility. **Features** * **Workflows:** Write complex, auto-documenting workflows in python, linked to arbitrary executables on local and remote computers. The event-based workflow engine supports tens of thousands of processes per hour with full checkpointing. * **Data provenance:** Automatically track inputs, outputs & metadata of all calculations in a provenance graph for full reproducibility. Perform fast queries on graphs containing millions of nodes. * **HPC interface:** Move your calculations to a different computer by changing one line of code. AiiDA is compatible with schedulers like SLURM, PBS Pro, torque, SGE or LSF out of the box. * **Plugin interface:** Extend AiiDA with plugins for new simulation codes (input generation & parsing), data types, schedulers, transport modes and more. * **Open Science:** Export subsets of your provenance graph and share them with peers or make them available online for everyone on the Materials Cloud. * **Open source:** AiiDA is released under the MIT open source license
clearml
ClearML is an auto-magical suite of tools designed to streamline AI workflows. It includes modules for experiment management, MLOps/LLMOps, data management, model serving, and more. ClearML offers features like experiment tracking, model serving, orchestration, and automation. It supports various ML/DL frameworks and integrates with Jupyter Notebook and PyCharm for remote debugging. ClearML aims to simplify collaboration, automate processes, and enhance visibility in AI projects.
clearml
ClearML is a suite of tools designed to streamline the machine learning workflow. It includes an experiment manager, MLOps/LLMOps, data management, and model serving capabilities. ClearML is open-source and offers a free tier hosting option. It supports various ML/DL frameworks and integrates with Jupyter Notebook and PyCharm. ClearML provides extensive logging capabilities, including source control info, execution environment, hyper-parameters, and experiment outputs. It also offers automation features, such as remote job execution and pipeline creation. ClearML is designed to be easy to integrate, requiring only two lines of code to add to existing scripts. It aims to improve collaboration, visibility, and data transparency within ML teams.
MONAI
MONAI is a PyTorch-based, open-source framework for deep learning in healthcare imaging. It provides a comprehensive set of tools for medical image analysis, including data preprocessing, model training, and evaluation. MONAI is designed to be flexible and easy to use, making it a valuable resource for researchers and developers in the field of medical imaging.
MaxKB
MaxKB is a knowledge base Q&A system based on the LLM large language model. MaxKB = Max Knowledge Base, which aims to become the most powerful brain of the enterprise.
Kiln
Kiln is an intuitive tool for fine-tuning LLM models, generating synthetic data, and collaborating on datasets. It offers desktop apps for Windows, MacOS, and Linux, zero-code fine-tuning for various models, interactive data generation, and Git-based version control. Users can easily collaborate with QA, PM, and subject matter experts, generate auto-prompts, and work with a wide range of models and providers. The tool is open-source, privacy-first, and supports structured data tasks in JSON format. Kiln is free to use and helps build high-quality AI products with datasets, facilitates collaboration between technical and non-technical teams, allows comparison of models and techniques without code, ensures structured data integrity, and prioritizes user privacy.
neptune-client
Neptune is a scalable experiment tracker for teams training foundation models. Log millions of runs, effortlessly monitor and visualize model training, and deploy on your infrastructure. Track 100% of metadata to accelerate AI breakthroughs. Log and display any framework and metadata type from any ML pipeline. Organize experiments with nested structures and custom dashboards. Compare results, visualize training, and optimize models quicker. Version models, review stages, and access production-ready models. Share results, manage users, and projects. Integrate with 25+ frameworks. Trusted by great companies to improve workflow.
MinerU
MinerU is a tool that converts PDFs into machine-readable formats, allowing for easy extraction into any format. It focuses on solving symbol conversion issues in scientific literature and contributes to technological development. It removes headers, footers, footnotes, and page numbers, preserves document structure, extracts images, tables, and formulas, and supports OCR in 109 languages. MinerU supports various visualization results, runs on CPU/GPU/NPU, and is compatible with Windows, Linux, and Mac platforms.
cleanlab
Cleanlab helps you **clean** data and **lab** els by automatically detecting issues in a ML dataset. To facilitate **machine learning with messy, real-world data** , this data-centric AI package uses your _existing_ models to estimate dataset problems that can be fixed to train even _better_ models.
xpert
Xpert is a powerful tool for data analysis and visualization. It provides a user-friendly interface to explore and manipulate datasets, perform statistical analysis, and create insightful visualizations. With Xpert, users can easily import data from various sources, clean and preprocess data, analyze trends and patterns, and generate interactive charts and graphs. Whether you are a data scientist, analyst, researcher, or student, Xpert simplifies the process of data analysis and visualization, making it accessible to users with varying levels of expertise.
TaskingAI
TaskingAI brings Firebase's simplicity to **AI-native app development**. The platform enables the creation of GPTs-like multi-tenant applications using a wide range of LLMs from various providers. It features distinct, modular functions such as Inference, Retrieval, Assistant, and Tool, seamlessly integrated to enhance the development process. TaskingAI’s cohesive design ensures an efficient, intelligent, and user-friendly experience in AI application development.
ros-mcp-server
The ros-mcp-server repository contains a ROS (Robot Operating System) package that provides a server for Multi-Contact Planning (MCP) in robotics. The server facilitates the planning of multiple contacts between a robot and its environment, enabling complex manipulation tasks. It includes functionalities for collision checking, motion planning, and contact stability analysis. This tool is designed to enhance the capabilities of robotic systems by enabling them to perform tasks that involve multiple points of contact with the environment. The repository includes documentation and examples to help users integrate the MCP server into their robotic applications.
deepchat
DeepChat is a versatile chat tool that supports multiple model cloud services and local model deployment. It offers multi-channel chat concurrency support, platform compatibility, complete Markdown rendering, and easy usability with a comprehensive guide. The tool aims to enhance chat experiences by leveraging various AI models and ensuring efficient conversation management.
lerobot
LeRobot is a state-of-the-art AI library for real-world robotics in PyTorch. It aims to provide models, datasets, and tools to lower the barrier to entry to robotics, focusing on imitation learning and reinforcement learning. LeRobot offers pretrained models, datasets with human-collected demonstrations, and simulation environments. It plans to support real-world robotics on affordable and capable robots. The library hosts pretrained models and datasets on the Hugging Face community page.
docq
Docq is a private and secure GenAI tool designed to extract knowledge from business documents, enabling users to find answers independently. It allows data to stay within organizational boundaries, supports self-hosting with various cloud vendors, and offers multi-model and multi-modal capabilities. Docq is extensible, open-source (AGPLv3), and provides commercial licensing options. The tool aims to be a turnkey solution for organizations to adopt AI innovation safely, with plans for future features like more data ingestion options and model fine-tuning.
db2rest
DB2Rest is a modern low code REST DATA API platform that enables the rapid development of intelligent applications by combining databases, language models, and vector stores. It facilitates context-aware, reasoning applications without vendor lock-in. The tool accelerates application delivery, fosters faster innovation with AI, serves as a secure database gateway, and simplifies integration. It supports various databases like PostgreSQL, MySQL, MS SQL Server, Oracle, MongoDB, and more, with planned support for additional databases. Users can connect on Discord for support and contact [email protected] for inquiries.
For similar tasks
aiida-core
AiiDA (www.aiida.net) is a workflow manager for computational science with a strong focus on provenance, performance and extensibility. **Features** * **Workflows:** Write complex, auto-documenting workflows in python, linked to arbitrary executables on local and remote computers. The event-based workflow engine supports tens of thousands of processes per hour with full checkpointing. * **Data provenance:** Automatically track inputs, outputs & metadata of all calculations in a provenance graph for full reproducibility. Perform fast queries on graphs containing millions of nodes. * **HPC interface:** Move your calculations to a different computer by changing one line of code. AiiDA is compatible with schedulers like SLURM, PBS Pro, torque, SGE or LSF out of the box. * **Plugin interface:** Extend AiiDA with plugins for new simulation codes (input generation & parsing), data types, schedulers, transport modes and more. * **Open Science:** Export subsets of your provenance graph and share them with peers or make them available online for everyone on the Materials Cloud. * **Open source:** AiiDA is released under the MIT open source license
domino
Domino is an open source workflow management platform that provides an intuitive GUI for creating, editing, and monitoring workflows. It also offers a standard way of writing and publishing functional pieces that can be reused in multiple workflows. Domino is powered by Apache Airflow for top-tier workflows scheduling and monitoring.
anything
Anything is an open automation tool built in Rust that aims to rebuild Zapier, enabling local AI to perform a wide range of tasks beyond chat functionalities. The tool focuses on extensibility without sacrificing understandability, allowing users to create custom extensions in Rust or other interpreted languages like Python or Typescript. It features an embedded SQLite DB, a WYSIWYG editor, event system, cron trigger, HTTP and CLI extensions, with plans for additional extensions like Deno, Python, and Local AI. The tool is designed to be user-friendly, with a file-first state approach, portable triggers, actions, and flows, and a human-centric file and folder naming convention. It does not require Docker, making it easy to run on low-powered devices for 24/7 self-hosting. The event processing is focused on simplicity and visibility, with extensibility through custom extensions and a marketplace for templates, actions, and triggers.
FlowTest
FlowTestAI is the world’s first GenAI powered OpenSource Integrated Development Environment (IDE) designed for crafting, visualizing, and managing API-first workflows. It operates as a desktop app, interacting with the local file system, ensuring privacy and enabling collaboration via version control systems. The platform offers platform-specific binaries for macOS, with versions for Windows and Linux in development. It also features a CLI for running API workflows from the command line interface, facilitating automation and CI/CD processes.
Geoweaver
Geoweaver is an in-browser software that enables users to easily compose and execute full-stack data processing workflows using online spatial data facilities, high-performance computation platforms, and open-source deep learning libraries. It provides server management, code repository, workflow orchestration software, and history recording capabilities. Users can run it from both local and remote machines. Geoweaver aims to make data processing workflows manageable for non-coder scientists and preserve model run history. It offers features like progress storage, organization, SSH connection to external servers, and a web UI with Python support.
AIBotPublic
AIBotPublic is an open-source version of AIBotPro, a comprehensive AI tool that provides various features such as knowledge base construction, AI drawing, API hosting, and more. It supports custom plugins and parallel processing of multiple files. The tool is built using bootstrap4 for the frontend, .NET6.0 for the backend, and utilizes technologies like SqlServer, Redis, and Milvus for database and vector database functionalities. It integrates third-party dependencies like Baidu AI OCR, Milvus C# SDK, Google Search, and more to enhance its capabilities.
agentok
Agentok Studio is a visual tool built for AutoGen, a cutting-edge agent framework from Microsoft and various contributors. It offers intuitive visual tools to simplify the construction and management of complex agent-based workflows. Users can create workflows visually as graphs, chat with agents, and share flow templates. The tool is designed to streamline the development process for creators and developers working on next-generation Multi-Agent Applications.
gradient-cli
Gradient CLI is a tool designed to facilitate the end-to-end MLOps process, allowing individuals and organizations to develop, train, and deploy Deep Learning models efficiently. It supports various ML/DL frameworks and provides features such as 1-click Jupyter Notebooks, scalable model training workflows, and model deployment as API endpoints. The tool can run on different infrastructures like AWS, GCP, on-premise, and Paperspace GPUs, offering automatic versioning, distributed training, hyperparameter search, and more.
For similar jobs
aiida-core
AiiDA (www.aiida.net) is a workflow manager for computational science with a strong focus on provenance, performance and extensibility. **Features** * **Workflows:** Write complex, auto-documenting workflows in python, linked to arbitrary executables on local and remote computers. The event-based workflow engine supports tens of thousands of processes per hour with full checkpointing. * **Data provenance:** Automatically track inputs, outputs & metadata of all calculations in a provenance graph for full reproducibility. Perform fast queries on graphs containing millions of nodes. * **HPC interface:** Move your calculations to a different computer by changing one line of code. AiiDA is compatible with schedulers like SLURM, PBS Pro, torque, SGE or LSF out of the box. * **Plugin interface:** Extend AiiDA with plugins for new simulation codes (input generation & parsing), data types, schedulers, transport modes and more. * **Open Science:** Export subsets of your provenance graph and share them with peers or make them available online for everyone on the Materials Cloud. * **Open source:** AiiDA is released under the MIT open source license
SciMLBenchmarks.jl
SciMLBenchmarks.jl holds webpages, pdfs, and notebooks showing the benchmarks for the SciML Scientific Machine Learning Software ecosystem, including: * Benchmarks of equation solver implementations * Speed and robustness comparisons of methods for parameter estimation / inverse problems * Training universal differential equations (and subsets like neural ODEs) * Training of physics-informed neural networks (PINNs) * Surrogate comparisons, including radial basis functions, neural operators (DeepONets, Fourier Neural Operators), and more The SciML Bench suite is made to be a comprehensive open source benchmark from the ground up, covering the methods of computational science and scientific computing all the way to AI for science.
ai-science-training-series
This repository contains a student training series focusing on AI-driven science on supercomputers. It covers topics such as ALCF systems overview, AI on supercomputers, neural networks, LLMs, and parallel training techniques. The content is organized into subdirectories with prefixed indexes for easy navigation. The series aims to provide hands-on experience and knowledge in utilizing AI on supercomputers for scientific research.
weave
Weave is a toolkit for developing Generative AI applications, built by Weights & Biases. With Weave, you can log and debug language model inputs, outputs, and traces; build rigorous, apples-to-apples evaluations for language model use cases; and organize all the information generated across the LLM workflow, from experimentation to evaluations to production. Weave aims to bring rigor, best-practices, and composability to the inherently experimental process of developing Generative AI software, without introducing cognitive overhead.
agentcloud
AgentCloud is an open-source platform that enables companies to build and deploy private LLM chat apps, empowering teams to securely interact with their data. It comprises three main components: Agent Backend, Webapp, and Vector Proxy. To run this project locally, clone the repository, install Docker, and start the services. The project is licensed under the GNU Affero General Public License, version 3 only. Contributions and feedback are welcome from the community.
oss-fuzz-gen
This framework generates fuzz targets for real-world `C`/`C++` projects with various Large Language Models (LLM) and benchmarks them via the `OSS-Fuzz` platform. It manages to successfully leverage LLMs to generate valid fuzz targets (which generate non-zero coverage increase) for 160 C/C++ projects. The maximum line coverage increase is 29% from the existing human-written targets.
LLMStack
LLMStack is a no-code platform for building generative AI agents, workflows, and chatbots. It allows users to connect their own data, internal tools, and GPT-powered models without any coding experience. LLMStack can be deployed to the cloud or on-premise and can be accessed via HTTP API or triggered from Slack or Discord.
VisionCraft
The VisionCraft API is a free API for using over 100 different AI models. From images to sound.