Current state: development

Go to the plugin code homepage

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