Metadata-Version: 2.1
Name: aiida-core
Version: 1.6.6
Summary: AiiDA is a workflow manager for computational science with a strong focus on provenance, performance and extensibility.
Home-page: http://www.aiida.net/
Author: The AiiDA team
Author-email: developers@aiida.net
License: MIT License
Description: # <img src="http://www.aiida.net/wp-content/uploads/2020/06/logo_aiida.png" alt="AiiDA" width="200"/>
        
        AiiDA (www.aiida.net) is a workflow manager for computational science with a strong focus on provenance, performance and extensibility.
        
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        ## 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](https://slurm.schedmd.com), [PBS
             Pro](https://www.pbspro.org/),
             [torque](http://www.adaptivecomputing.com/products/torque/),
             [SGE](http://gridscheduler.sourceforge.net/) or
             [LSF](https://www.ibm.com/support/knowledgecenter/SSETD4/product_welcome_platform_lsf.html)
             out of the box.
         -   **Plugin interface:** Extend AiiDA with [plugins](https://aiidateam.github.io/aiida-registry/) 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](https://www.materialscloud.org).
         -   **Open source:** AiiDA is released under the [MIT open source license](LICENSE.txt)
        
        ## Installation
        
        Please see AiiDA's [documentation](https://aiida-core.readthedocs.io/en/latest/).
        
        ## 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)
        
        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](https://github.com/aiidateam/aiida-core/wiki) on how to get started.
        
        ## Frequently Asked Questions
        
        If 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).
        
        ## How to cite
        
        If you use AiiDA in your research, please consider citing the following publications:
        
         * **AiiDA >= 1.0**: 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)
         * **AiiDA >= 1.0**: 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)
         * **AiiDA < 1.0**: 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)
        
        ## License
        
        AiiDA is distributed under the MIT open source license (see [`LICENSE.txt`](LICENSE.txt)).
        For a list of other open source components included in AiiDA, see [`open_source_licenses.txt`](open_source_licenses.txt).
        
        ## Acknowledgements
        
        AiiDA 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/).
        
Platform: UNKNOWN
Classifier: Framework :: AiiDA
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: POSIX :: Linux
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Topic :: Scientific/Engineering
Requires-Python: >=3.7
Description-Content-Type: text/markdown
Provides-Extra: ssh_kerberos
Provides-Extra: rest
Provides-Extra: docs
Provides-Extra: atomic_tools
Provides-Extra: notebook
Provides-Extra: pre-commit
Provides-Extra: tests
Provides-Extra: bpython
Provides-Extra: all
