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AiiDA plugin package "aiida-crystal17"

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General information

Current state:

Short description: AiiDA plugin for running the CRYSTAL17 code

How to install: pip install aiida-crystal17

Source code: Go to the source code repository

Documentation: Go to plugin documentation

Detailed information

Author(s): Chris Sewell

Contact: chrisj_sewell@hotmail.com

How to use from python: import aiida_crystal17

Most recent version: 0.11.0

Compatibility:

Plugins provided by the package

Calculations 6 Parsers 5 Data 5 Workflows 3 Console scripts 2 Other (Data commands, Groups) 4

Console scripts (console_scripts)

  • mock_crystal17
    class aiida_crystal17.tests.mock_crystal17:main
  • mock_properties17
    class aiida_crystal17.tests.mock_properties17:main

Data node types (aiida.data)

  • crystal17.parameters
    class aiida_crystal17.data.input_params:CryInputParamsData
  • crystal17.basisset
    class aiida_crystal17.data.basis_set:BasisSetData
  • crystal17.symmetry
    class aiida_crystal17.data.symmetry:SymmetryData
  • crystal17.kinds
    class aiida_crystal17.data.kinds:KindData
  • crystal17.gcube
    class aiida_crystal17.data.gcube:GaussianCube

Group types (aiida.groups)

  • crystal17.basisset
    class aiida_crystal17.data.basis_set:BasisSetFamily

CalcJobs and calculation functions (aiida.calculations)

  • crystal17.basic
    class aiida_crystal17.calculations.cry_basic:CryBasicCalculation
  • crystal17.main
    class aiida_crystal17.calculations.cry_main:CryMainCalculation
  • crystal17.doss
    class aiida_crystal17.calculations.prop_doss:CryDossCalculation
  • crystal17.ech3
    class aiida_crystal17.calculations.prop_ech3:CryEch3Calculation
  • crystal17.newk
    class aiida_crystal17.calculations.prop_newk:CryNewkCalculation
  • crystal17.ppan
    class aiida_crystal17.calculations.prop_ppan:CryPpanCalculation

CalcJob parsers (aiida.parsers)

  • crystal17.main
    class aiida_crystal17.parsers.cry_main:CryMainParser
  • crystal17.doss
    class aiida_crystal17.parsers.cry_doss:CryDossParser
  • crystal17.ech3
    class aiida_crystal17.parsers.cry_ech3:CryEch3Parser
  • crystal17.newk
    class aiida_crystal17.parsers.cry_newk:CryNewkParser
  • crystal17.ppan
    class aiida_crystal17.parsers.cry_ppan:CryPpanParser

WorkChains and work functions (aiida.workflows)

  • crystal17.sym3d
    class aiida_crystal17.workflows.symmetrise_3d_struct:Symmetrise3DStructure
  • crystal17.main.base
    class aiida_crystal17.workflows.crystal_main.base:CryMainBaseWorkChain
  • crystal17.properties
    class aiida_crystal17.workflows.crystal_props.base:CryPropertiesWorkChain

verdi data commands (aiida.cmdline.data)

  • crystal17.symmetry
    class aiida_crystal17.cmndline.symmetry:symmetry
  • crystal17.basis
    class aiida_crystal17.cmndline.basis_set:basisset
  • crystal17.parse
    class aiida_crystal17.cmndline.cmd_parser:parse