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AiiDA plugin package "aiida-ce"

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General information

Current state: development Adds new functionality, not yet ready for production. Testing welcome!

Short description: AiiDA plugin for running cluster expansion using icet.

How to install: pip install git+https://github.com/unkcpz/aiida-ce

Source code: Go to the source code repository

Documentation: No documentation provided by the package author

Detailed information

Author(s): unkcpz

Contact: morty.yu@yahoo.com

How to use from python: import aiida_ce

Most recent version: 0.1.0a0

Compatible with aiida-core: >=1.0.0,<2.0.0

Plugins provided by the package

Calculations 3 Parsers 3 Data 3 Other (Data commands) 1

Data node types (aiida.data)

  • ce
    class aiida_ce.data:DiffParameters
  • ce.structures
    class aiida_ce.data.structure_set:StructureSet
  • ce.cluster
    class aiida_ce.data.cluster:ClusterSpaceData

CalcJobs and calculation functions (aiida.calculations)

  • ce.genenum
    class aiida_ce.calculations.genenum:EnumCalculation
  • ce.gensqs
    class aiida_ce.calculations.gensqs:SqsCalculation
  • ce.train
    class aiida_ce.calculations.train:TrainCalculation

CalcJob parsers (aiida.parsers)

  • ce.genenum
    class aiida_ce.parsers.genenum:EnumParser
  • ce.gensqs
    class aiida_ce.parsers.gensqs:SqsParser
  • ce.train
    class aiida_ce.parsers.train:TrainParser

verdi data commands (aiida.cmdline.data)

  • ce
    class aiida_ce.cli:data_cli