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Details for AiiDA plugin "aiida-castep"

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General information

Current state: development

Go to the plugin code homepage

Documentation: Go to plugin documentation

Detailed information

Author(s): Bonan Zhu

Short description: AiiDA plugin for CASTEP

Package name (for pip): aiida-castep

How to use from python: import aiida_castep

Most recent version: 0.3.0

Summary of the entrypoints

This plugin contains:
Calculations 5 Parsers 2 Data 2 Other (Tests, Cmdline data) 6

Available entrypoints

Calculation plugins (aiida.calculations)

  • castep.castep
    class aiida_castep.calculations.castep:CastepCalculation
  • castep.bs
    class aiida_castep.calculations.castep:CastepBSCalculation
  • castep.spec
    class aiida_castep.calculations.castep:CastepSpectralCalculation
  • castep.pot1d
    class aiida_castep.calculations.castep:Pot1dCalculation
  • castep.ts
    class aiida_castep.calculations.castep:CastepTSCalculation

Calculation parsers (aiida.parsers)

  • castep.castep
    class aiida_castep.parsers.castep:CastepParser
  • castep.pot1d
    class aiida_castep.parsers.castep:Pot1dParser

Data types (aiida.data)

  • castep.uspdata
    class aiida_castep.data.usp:UspData
  • castep.otfgdata
    class aiida_castep.data.otfg:OTFGData

Development test modules (aiida.tests)

  • castep.calculation
    class aiida_castep.tests.dbtestcalculation
  • castep.data
    class aiida_castep.tests.dbtestdata
  • castep.parser
    class aiida_castep.tests.dbtestparser

aiida.cmdline.data

  • castep-usp
    class aiida_castep.cmdline.usp_cmd:usp_cmd
  • castep-otfg
    class aiida_castep.cmdline.otfg_cmd:otfg_cmd
  • castep-helper
    class aiida_castep.cmdline.helper_cmd:helper_cmd