Current state:

Short description: AiiDA plugin for CASTEP

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

Source code: Go to the source code repository

Author(s): Bonan Zhu

Contact: bz240@cam.ac.uk

How to use from python: import aiida_castep

Most recent version: 1.2.0a5

Compatibility:

Plugins provided by the package

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

Console scripts (console_scripts)

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

CalcJobs and calculation functions (aiida.calculations)

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

CalcJob parsers (aiida.parsers)

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

Data node 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.dbtests.dbtestcalculation

verdi data commands (aiida.cmdline.data)

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

aiida.tools.calculations

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

WorkChains and work functions (aiida.workflows)

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

Group types (aiida.groups)

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