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AiiDA plugin package "aiida-castep"

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General information

Current state:

Short description: AiiDA plugin for CASTEP

How to install: pip install aiida-castep

Source code: Go to the source code repository

Documentation: Go to plugin documentation

Detailed information

Author(s): Bonan Zhu

Contact: zhubonan@outlook.com

How to use from python: import aiida_castep

Most recent version: 2.0.1


Plugins provided by the package

Calculations 2 Parsers 1 Data 2 Workflows 4 Console scripts 1 Other (Data commands, Groups, Tests, ...) 5

CalcJobs and calculation functions (aiida.calculations)

  • castep.castep
    class aiida_castep.calculations.castep:CastepCalculation
  • castep.ts
    class aiida_castep.calculations.castep:CastepTSCalculation

verdi data commands (aiida.cmdline.data)

  • castep-helper
    class aiida_castep.cmdline.helper_cmd:helper_cmd
  • castep-pseudos
    class aiida_castep.cmdline.otfg_cmd:pseudos_cmd

Data node types (aiida.data)

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

Group types (aiida.groups)

  • castep.otfg
    class aiida_castep.data.otfg:OTFGGroup

CalcJob parsers (aiida.parsers)

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

Development test modules (aiida.tests)

  • castep.calculation
    class aiida_castep.tests.dbtests.dbtestcalculation


  • castep.castep
    class aiida_castep.calculations.tools:CastepCalcTools

WorkChains and work functions (aiida.workflows)

  • castep.altrelax
    class aiida_castep.workflows.relax:CastepAlterRelaxWorkChain
  • castep.bands
    class aiida_castep.workflows.bands:CastepBandsWorkChain
  • castep.base
    class aiida_castep.workflows.base:CastepBaseWorkChain
  • castep.relax
    class aiida_castep.workflows.relax:CastepRelaxWorkChain

Console scripts (console_scripts)

  • castep.mock
    class aiida_castep.cmdline.mock_castep:mock_castep