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AiiDA plugin package "aiida-qeq"

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General information

Current state:

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

How to install: pip install --pre aiida-qeq

Source code: Go to the source code repository

Documentation: No documentation provided by the package author

Detailed information

Author(s): Leopold Talirz, Daniele Ongari

Contact: leopold.talirz@gmail.com

How to use from python: import aiida_qeq

Most recent version: 1.0.0a1

Compatibility:

Plugins provided by the package

Calculations 2 Parsers 2 Data 2

Data node types (aiida.data)

  • qeq.eqeq
    class aiida_qeq.data.eqeq:EQeqParameters
  • qeq.qeq
    class aiida_qeq.data.qeq:QeqParameters

CalcJobs and calculation functions (aiida.calculations)

  • qeq.eqeq
    class aiida_qeq.calculations.eqeq:EQeqCalculation
  • qeq.qeq
    class aiida_qeq.calculations.qeq:QeqCalculation

CalcJob parsers (aiida.parsers)

  • qeq.eqeq
    class aiida_qeq.parsers.eqeq:EQeqParser
  • qeq.qeq
    class aiida_qeq.parsers.qeq:QeqParser