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aiida-qeq

AiiDA plugin for computing electronic charges on atoms using equilibration-type models (QEq, EQEq, ...).

status stable AiiDA >=0.12.2,<1.0.0

General information

Install pip install aiida-qeq
Source code https://github.com/ltalirz/aiida-qeq
Documentation No documentation provided by the package author.
Author(s) Leopold Talirz, Daniele Ongari
Contact [email protected]
Python import import aiida_qeq
Latest version 0.1.0
Released 2018-11-21

Registry checks

W003: Missing classifier 'Framework :: AiiDA'
W006: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead.
E001: Failed to install plugin aiida-qeq<pre>Collecting aiida-qeq Downloading aiida-qeq-0.1.0.tar.gz (10 kB) Installing build dependencies: started Installing build dependencies: finished with status 'done' Getting requirements to build wheel: started Getting requirements to build wheel: finished with status 'done' Installing backend dependencies: started Installing backend dependencies: finished with status 'done' Preparing metadata (pyproject.toml): started Preparing metadata (pyproject.toml): finished with status 'done' INFO: pip is looking at multiple versions of aiida-qeq to determine which version is compatible with other requirements. This could take a while. ERROR: Cannot install aiida-qeq==0.1.0 because these package versions have conflicting dependencies. The conflict is caused by: aiida-qeq 0.1.0 depends on aiida-core<1.0.0 and >=0.12.2 The user requested (constraint) aiida-core==2.9.2 Additionally, some packages in these conflicts have no matching distributions available for your environment: aiida-core To fix this you could try to: 1. loosen the range of package versions you've specified 2. remove package versions to allow pip to attempt to solve the dependency conflict ERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts </pre>
Click any code (W001, E001…) to jump to troubleshooting instructions .

Plugins provided

Calculations 2 Parsers 2 Data 2

Entry points

CalcJobs and calculation functions aiida.calculations

  • qeq.eqeq

    aiida_qeq.calculations.eqeq:EQeqCalculation

  • qeq.qeq

    aiida_qeq.calculations.qeq:QeqCalculation
Data node types aiida.data

  • qeq.eqeq

    aiida_qeq.data.eqeq:EQeqParameters

  • qeq.qeq

    aiida_qeq.data.qeq:QeqParameters
CalcJob parsers aiida.parsers

  • qeq.eqeq

    aiida_qeq.parsers.eqeq:EQeqParser

  • qeq.qeq

    aiida_qeq.parsers.qeq:QeqParser