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1.0.1 aiida_defects-1.0.1-py3-none-any.whl

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Project: aiida-defects
Version: 1.0.1
Filename: aiida_defects-1.0.1-py3-none-any.whl
Download: [link]
Size: 106329
MD5: 3ab98889ea229820003325a8ff3b9e5f
SHA256: d9617f8930041a3a5095bb118ce4c32f84677c4a1f18dea3d087bdc539bd4b9c
Uploaded: 2023-03-29 21:31:55 +0000

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METADATA · WHEEL · RECORD · entry_points.txt

METADATA

Metadata-Version: 2.1
Name: aiida-defects
Version: 1.0.1
Summary: AiiDA-Defects is a plugin for the AiiDA computational materials science framework, and provides tools and automated workflows for the study of defects in materials.
Author: The AiiDA-Defects developers
Project-Url: Source, https://github.com/epfl-theos/aiida-defects
Keywords: aiida,plugin
Classifier: Programming Language :: Python
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Natural Language :: English
Classifier: Development Status :: 4 - Beta
Classifier: Framework :: AiiDA
Requires-Python: >=3.8
Requires-Dist: aiida-core (<3,>=2.0)
Requires-Dist: aiida-quantumespresso (>=4.2.0)
Requires-Dist: pgtest (~=1.3.1); extra == "testing"
Requires-Dist: wheel (~=0.31); extra == "testing"
Requires-Dist: pytest (~=6.0); extra == "testing"
Requires-Dist: pytest-cov; extra == "testing"
Provides-Extra: testing
Description-Content-Type: text/markdown
[Description omitted; length: 2026 characters]

WHEEL

Wheel-Version: 1.0
Generator: flit 3.8.0
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

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entry_points.txt

[aiida.data]
defects.array.stability = aiida_defects.data.data:StabilityData
[aiida.workflows]
defects.formation_energy.chemical_potential = aiida_defects.formation_energy.chemical_potential.chemical_potential:ChemicalPotentialWorkchain
defects.formation_energy.corrections.gaussian_countercharge = aiida_defects.formation_energy.corrections.gaussian_countercharge.gaussian_countercharge:GaussianCounterChargeWorkchain
defects.formation_energy.corrections.gaussian_countercharge.model_potential = aiida_defects.formation_energy.corrections.gaussian_countercharge.model_potential.model_potential:ModelPotentialWorkchain
defects.formation_energy.corrections.point_countercharge = aiida_defects.formation_energy.corrections.point_countercharge.point_countercharge:PointCounterChargeWorkchain
defects.formation_energy.potential_alignment = aiida_defects.formation_energy.potential_alignment.potential_alignment:PotentialAlignmentWorkchain
defects.formation_energy.qe = aiida_defects.formation_energy.formation_energy_qe:FormationEnergyWorkchainQE
defects.formation_energy.siesta = aiida_defects.formation_energy.formation_energy_siesta:FormatonEnergyWorkchainSiesta