Metadata-Version: 2.1
Name: aiida-siesta
Version: 2.0.0
Summary: A plugin for Siesta's basic functionality within the AiiDA framework.
Keywords: aiida,siesta,dft
Author-email: Albero Garcia <albertog@icmab.es>, "Victor M. Garcia-Suarez" <garciavictor@uniovi.es>, Emanuele Bosoni <ebosoni@icmab.es>, Vladimir Dikan <vdikan@icmab.es>, Pol Febrer <pol.febrer@icn2.cat>
Requires-Python: >=3.8
Description-Content-Type: text/x-rst
Classifier: Development Status :: 5 - Production/Stable
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 :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Requires-Dist: aiida-core>=2.0.0,<3.0.0
Requires-Dist: aiida-pseudo>=0.7.0
Requires-Dist: ase~=3.18
Requires-Dist: seekpath~=1.9,>=1.9.3
Requires-Dist: sisl
Requires-Dist: aiida-optimize>=0.5.0
Requires-Dist: pre-commit~=2.3 ; extra == "dev"
Requires-Dist: pylint==2.13.7 ; extra == "dev"
Requires-Dist: pylint-aiida~=0.1 ; extra == "dev"
Requires-Dist: pgtest~=1.3,>=1.3.1 ; extra == "dev"
Requires-Dist: pytest>=6.0 ; extra == "dev"
Requires-Dist: pytest-regressions~=2.2 ; extra == "dev"
Requires-Dist: Sphinx ; extra == "docs"
Requires-Dist: docutils ; extra == "docs"
Requires-Dist: sphinx_rtd_theme ; extra == "docs"
Requires-Dist: sphinx-copybutton ; extra == "docs"
Project-URL: Documentation, http://aiida-siesta-plugin.readthedocs.io
Project-URL: Home, https://github.com/siesta-project/aiida_siesta_plugin
Project-URL: Source, https://github.com/siesta-project/aiida_siesta_plugin
Provides-Extra: dev
Provides-Extra: docs

AiiDA Siesta plugins and workflows
==================================

A plugin to interface the `Siesta DFT code <https://siesta-project.org/siesta/>`_
to the `AiiDA system <http://www.aiida.net/>`_.

Documentation can be found in:

http://aiida-siesta-plugin.readthedocs.io

If you use this package in your research, please consider citing J. Chem. Phys. **152**, 204108 (2020)
(https://doi.org/10.1063/5.0005077) and the relevant `aiida-core <https://github.com/aiidateam/aiida-core>`_
papers.


Acknowledgements
----------------

This work is supported by the `MaX
European Centre of Excellence <http://www.max-centre.eu/>`_ funded by
the Horizon 2020 INFRAEDI-2018-1 program, Grant No. 824143, by the
`INTERSECT <https://intersect-project.eu/>`_  (Interoperable material-to-device simulation box for
disruptive electronics) project, funded by Horizon 2020 under grant
agreement No 814487, and by the Spanish MINECO (projects
FIS2012-37549-C05-05 and FIS2015-64886-C5-4-P).
We thank the AiiDA team, who are also supported by the
`MARVEL National Centre for Competency in Research <http://nccr-marvel.ch>`_
funded by the `Swiss National Science Foundation <http://www.snf.ch/en>`_

