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AiiDA plugin "aiida-cp2k"

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General information

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

Short description: The CP2K plugin for the AiiDA workflow and provenance engine.

How to install: pip install --pre aiida-cp2k

Source code: Go to the source code repository

Documentation: No documentation provided by the plugin author

Detailed information

Author(s): Ole Schütt, Edward Ditler, Aliaksandr Yakutovich, Patrick Seewald, Tiziano Müller, Andreas Glöss, Leonid Kahle

Contact: ole.schuett@cp2k.org

How to use from python: import aiida_cp2k

Most recent version: 1.0.0b4

Compatible with aiida-core: >=1.0.0b5

Entry points provided by the plugin

Calculations 1 Parsers 2 Workflows 2

Calculation plugins (aiida.calculations)

  • cp2k
    class aiida_cp2k.calculations:Cp2kCalculation

Calculation parsers (aiida.parsers)

  • cp2k_base_parser
    class aiida_cp2k.parsers:Cp2kBaseParser
  • cp2k_advanced_parser
    class aiida_cp2k.parsers:Cp2kAdvancedParser

Workflows and WorkChains (aiida.workflows)

  • cp2k.base
    class aiida_cp2k.workchains:Cp2kBaseWorkChain
  • cp2k.multistage
    class aiida_cp2k.workchains:Cp2kMultistageWorkChain