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2.0.0

PyPI

aiida-siesta

A plugin for Siesta's basic functionality within the AiiDA framework.

Published17 Jul 2022

Direct dependencies16

Transitive dependenciesNot calculated

README

Version 2.0.0 documentation

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>`_

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Declared dependencies 16

Native requirements

16 direct targetsNot calculated transitive count

Package / target	Requirement	Relationship
aiida-core Environment { "extras": "", "marker": null, "requires_python": ">=3.8", "evaluation": "NOT_EVALUATED" }	`aiida-core>=2.0.0,<3.0.0`	runtime
aiida-pseudo Environment { "extras": "", "marker": null, "requires_python": ">=3.8", "evaluation": "NOT_EVALUATED" }	`aiida-pseudo>=0.7.0`	runtime
ase Environment { "extras": "", "marker": null, "requires_python": ">=3.8", "evaluation": "NOT_EVALUATED" }	`ase~=3.18`	runtime
seekpath Environment { "extras": "", "marker": null, "requires_python": ">=3.8", "evaluation": "NOT_EVALUATED" }	`seekpath~=1.9,>=1.9.3`	runtime
sisl Environment { "extras": "", "marker": null, "requires_python": ">=3.8", "evaluation": "NOT_EVALUATED" }	`sisl`	runtime
aiida-optimize Environment { "extras": "", "marker": null, "requires_python": ">=3.8", "evaluation": "NOT_EVALUATED" }	`aiida-optimize>=0.5.0`	runtime
pre-commit Environment { "extras": "", "marker": "extra == \"dev\"", "requires_python": ">=3.8", "evaluation": "NOT_EVALUATED" }	`pre-commit~=2.3 ; extra == "dev"`	runtime
pylint Environment { "extras": "", "marker": "extra == \"dev\"", "requires_python": ">=3.8", "evaluation": "NOT_EVALUATED" }	`pylint==2.13.7 ; extra == "dev"`	runtime
pylint-aiida Environment { "extras": "", "marker": "extra == \"dev\"", "requires_python": ">=3.8", "evaluation": "NOT_EVALUATED" }	`pylint-aiida~=0.1 ; extra == "dev"`	runtime
pgtest Environment { "extras": "", "marker": "extra == \"dev\"", "requires_python": ">=3.8", "evaluation": "NOT_EVALUATED" }	`pgtest~=1.3,>=1.3.1 ; extra == "dev"`	runtime
pytest Environment { "extras": "", "marker": "extra == \"dev\"", "requires_python": ">=3.8", "evaluation": "NOT_EVALUATED" }	`pytest>=6.0 ; extra == "dev"`	runtime
pytest-regressions Environment { "extras": "", "marker": "extra == \"dev\"", "requires_python": ">=3.8", "evaluation": "NOT_EVALUATED" }	`pytest-regressions~=2.2 ; extra == "dev"`	runtime
Sphinx Environment { "extras": "", "marker": "extra == \"docs\"", "requires_python": ">=3.8", "evaluation": "NOT_EVALUATED" }	`Sphinx ; extra == "docs"`	runtime
docutils Environment { "extras": "", "marker": "extra == \"docs\"", "requires_python": ">=3.8", "evaluation": "NOT_EVALUATED" }	`docutils ; extra == "docs"`	runtime
sphinx_rtd_theme Environment { "extras": "", "marker": "extra == \"docs\"", "requires_python": ">=3.8", "evaluation": "NOT_EVALUATED" }	`sphinx_rtd_theme ; extra == "docs"`	runtime
sphinx-copybutton Environment { "extras": "", "marker": "extra == \"docs\"", "requires_python": ">=3.8", "evaluation": "NOT_EVALUATED" }	`sphinx-copybutton ; extra == "docs"`	runtime