{"id":13737844,"url":"https://github.com/aiidateam/aiida-core","last_synced_at":"2025-04-10T03:42:14.448Z","repository":{"id":37502778,"uuid":"77234579","full_name":"aiidateam/aiida-core","owner":"aiidateam","description":"The official repository for the AiiDA 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fledged product"],"sub_categories":[],"readme":"# \u003cimg src=\"https://raw.githubusercontent.com/aiidateam/aiida-core/main/docs/source/images/aiida-logo.svg\" alt=\"AiiDA\" width=\"200\"/\u003e\n\nAiiDA (www.aiida.net) is a workflow manager for computational science with a strong focus on provenance, performance and extensibility.\n\n|    | |\n|-----|----------------------------------------------------------------------------|\n|Latest release| [![PyPI version](https://badge.fury.io/py/aiida-core.svg)](https://badge.fury.io/py/aiida-core) [![conda-forge](https://img.shields.io/conda/vn/conda-forge/aiida-core.svg?style=flat)](https://anaconda.org/conda-forge/aiida-core) [![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-core.svg)](https://pypi.python.org/pypi/aiida-core/) |\n|Getting help| [![Docs status](https://readthedocs.org/projects/aiida-core/badge)](http://aiida-core.readthedocs.io/) [![Discourse status](https://img.shields.io/discourse/status?server=https%3A%2F%2Faiida.discourse.group%2F)](https://aiida.discourse.group/)\n|Build status| [![Build Status](https://github.com/aiidateam/aiida-core/actions/workflows/ci-code.yml/badge.svg)](https://github.com/aiidateam/aiida-core/actions) [![Coverage Status](https://codecov.io/gh/aiidateam/aiida-core/branch/main/graph/badge.svg)](https://codecov.io/gh/aiidateam/aiida-core) [Benchmarks](https://aiidateam.github.io/aiida-core/dev/bench/ubuntu-22.04/psql_dos/) |\n|Activity| [![PyPI-downloads](https://img.shields.io/pypi/dm/aiida-core.svg?style=flat)](https://pypistats.org/packages/aiida-core) [![Commit Activity](https://img.shields.io/github/commit-activity/m/aiidateam/aiida-core.svg)](https://github.com/aiidateam/aiida-core/pulse)\n|Community|  [![Discourse](https://img.shields.io/discourse/topics?server=https%3A%2F%2Faiida.discourse.group%2F\u0026logo=discourse)](https://aiida.discourse.group/) [![Affiliated with NumFOCUS](https://img.shields.io/badge/NumFOCUS-affiliated%20project-orange.svg?style=flat\u0026colorA=E1523D\u0026colorB=007D8A)](https://numfocus.org/sponsored-projects/affiliated-projects) [![Twitter](https://img.shields.io/twitter/follow/aiidateam.svg?style=social\u0026label=Follow)](https://twitter.com/aiidateam)\n\n\n## Features\n\n -   **Workflows:** Write complex, auto-documenting workflows in\n     python, linked to arbitrary executables on local and remote\n     computers. The event-based workflow engine supports tens of\n     thousands of processes per hour with full checkpointing.\n -   **Data provenance:** Automatically track inputs, outputs \u0026 metadata\n     of all calculations in a provenance graph for full\n     reproducibility. Perform fast queries on graphs containing\n     millions of nodes.\n -   **HPC interface:** Move your calculations to a different computer\n     by changing one line of code. AiiDA is compatible with schedulers\n     like [SLURM](https://slurm.schedmd.com), [PBS\n     Pro](https://www.pbspro.org/),\n     [torque](http://www.adaptivecomputing.com/products/torque/),\n     [SGE](http://gridscheduler.sourceforge.net/) or\n     [LSF](https://www.ibm.com/support/knowledgecenter/SSETD4/product_welcome_platform_lsf.html)\n     out of the box.\n -   **Plugin interface:** Extend AiiDA with [plugins](https://aiidateam.github.io/aiida-registry/) for new simulation codes (input generation \u0026 parsing), data types, schedulers, transport modes and more.\n -   **Open Science:** Export subsets of your provenance graph and share them with peers or make them available online for everyone\n     on the [Materials Cloud](https://www.materialscloud.org).\n -   **Open source:** AiiDA is released under the [MIT open source license](LICENSE.txt)\n\n## Installation\n\nPlease see AiiDA's [documentation](https://aiida-core.readthedocs.io/en/latest/).\n\n## How to contribute [![PRs Welcome](https://img.shields.io/badge/PRs-welcome-brightgreen.svg?style=flat-square)](http://makeapullrequest.com) [![GitHub issues by-label](https://img.shields.io/github/issues/aiidateam/aiida-core/good%20first%20issue)](https://github.com/aiidateam/aiida-core/issues?q=is%3Aissue+is%3Aopen+label%3A%22good+first+issue%22)\n\nThe AiiDA team appreciates help from a wide range of different backgrounds.\nSmall improvements of the documentation or minor bug fixes are always welcome.\n\nPlease see the [Contributor wiki](https://github.com/aiidateam/aiida-core/wiki) on how to get started.\n\n## Frequently Asked Questions\n\nIf you are experiencing problems with your AiiDA installation, please refer to the [FAQ page of the documentation](https://aiida-core.readthedocs.io/en/latest/howto/faq.html).\nFor any other questions, discussion and requests for support, please visit the [Discourse server](https://aiida.discourse.group/).\n\n## How to cite\n\nIf you use AiiDA in your research, please consider citing the following publications:\n\n * 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](https://doi.org/10.1038/s41597-020-00638-4)\n * 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](https://doi.org/10.1016/j.commatsci.2020.110086)\n\nIf the ADES concepts are referenced, please also cite:\n\n* 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](https://doi.org/10.1016/j.commatsci.2015.09.013)\n\n## License\n\nAiiDA is distributed under the MIT open source license (see [`LICENSE.txt`](LICENSE.txt)).\nFor a list of other open source components included in AiiDA, see [`open_source_licenses.txt`](open_source_licenses.txt).\n\n## Acknowledgements\n\nAiiDA is a [NumFOCUS Affiliated Project](https://www.numfocus.org) and supported by the [MARVEL National Centre of Competence in Research](http://www.marvel-nccr.ch), the [MaX European Centre of Excellence](http://www.max-centre.eu) and by a number of other supporting projects, partners and institutions, whose complete list is available on the [AiiDA website acknowledgements page](http://www.aiida.net/acknowledgements/).\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Faiidateam%2Faiida-core","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Faiidateam%2Faiida-core","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Faiidateam%2Faiida-core/lists"}