AiiDA registry of plugins

[View on GitHub/register your plugin]

Details for AiiDA plugin "aiida-castep"

< Go back to the aiida-registry plugin summary

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: 0.3.2

Compatible with aiida-core: >=0.11.0,<1.0.0

Summary of the entrypoints

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

Available entrypoints

Calculation plugins (aiida.calculations)

  • castep.castep
    class aiida_castep.calculations.castep:CastepCalculation
    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 (

  • castep.uspdata
  • castep.otfgdata

  • 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

Development test modules (aiida.tests)

  • castep.calculation
    class aiida_castep.tests.dbtestcalculation

Command-line script utilities (console_scripts)

  • castep.mock
    class aiida_castep.utils.mock:main