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

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

CalcJobs and calculation functions (aiida.calculations)

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

verdi data commands (aiida.cmdline.data)

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

Data node types (aiida.data)

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

Group types (aiida.groups)

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

CalcJob parsers (aiida.parsers)

• crystal17.doss
  class aiida_crystal17.parsers.cry_doss:CryDossParser
• crystal17.ech3
  class aiida_crystal17.parsers.cry_ech3:CryEch3Parser
• crystal17.main
  class aiida_crystal17.parsers.cry_main:CryMainParser
• 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.main.base
  class aiida_crystal17.workflows.crystal_main.base:CryMainBaseWorkChain
• crystal17.properties
  class aiida_crystal17.workflows.crystal_props.base:CryPropertiesWorkChain
• crystal17.sym3d
  class aiida_crystal17.workflows.symmetrise_3d_struct:Symmetrise3DStructure

Console scripts (console_scripts)

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