AiiDA plugin package "aiida-castep"
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
Compatibility:
Plugins provided by the package
Calculations 2 Parsers 1 Data 2 Workflows 4 Console scripts 1 Other (Data commands, Groups, Tests, ...) 5CalcJobs and calculation functions (aiida.calculations)
castep.castep
class aiida_castep.calculations.castep:CastepCalculationcastep.ts
class aiida_castep.calculations.castep:CastepTSCalculation
verdi data commands (aiida.cmdline.data)
castep-helper
class aiida_castep.cmdline.helper_cmd:helper_cmdcastep-pseudos
class aiida_castep.cmdline.otfg_cmd:pseudos_cmd
Data node types (aiida.data)
castep.otfgdata
class aiida_castep.data.otfg:OTFGDatacastep.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
aiida.tools.calculations
castep.castep
class aiida_castep.calculations.tools:CastepCalcTools
WorkChains and work functions (aiida.workflows)
castep.altrelax
class aiida_castep.workflows.relax:CastepAlterRelaxWorkChaincastep.bands
class aiida_castep.workflows.bands:CastepBandsWorkChaincastep.base
class aiida_castep.workflows.base:CastepBaseWorkChaincastep.relax
class aiida_castep.workflows.relax:CastepRelaxWorkChain
Console scripts (console_scripts)
castep.mock
class aiida_castep.cmdline.mock_castep:mock_castep