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Details for AiiDA plugin "aiida-crystal17"

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General information

Current state: development

Go to the plugin code homepage

Documentation: Go to plugin documentation

Detailed information

Author(s): Chris Sewell

Short description: AiiDA plugin for running the CRYSTAL17 code

Package name (for pip): aiida-crystal17

How to use from python: import aiida_crystal17

Most recent version: 0.4.0

Summary of the entrypoints

This plugin contains:
Calculations 3 Parsers 1 Data 2 Workflows 1 Other (Console scripts, Cmdline data) 3

Available entrypoints

Calculation plugins (aiida.calculations)

  • crystal17.basic
    class aiida_crystal17.calculations.cry_basic:CryBasicCalculation
  • crystal17.main
    class aiida_crystal17.calculations.cry_main:CryMainCalculation
  • crystal17.immigrant
    class aiida_crystal17.calculations.cry_main_immigrant:CryMainImmigrantCalculation

Calculation parsers (aiida.parsers)

  • crystal17.basic
    class aiida_crystal17.parsers.cry_basic:CryBasicParser

Data types (

  • crystal17.basisset
  • crystal17.structsettings

  • cry17-settings
    class aiida_crystal17.cmndline.structsettings:structsettings
  • cry17-basis
    class aiida_crystal17.cmndline.basis_set:basisset

Command-line script utilities (console_scripts)

  • mock_runcry17
    class aiida_crystal17.tests.mock_runcry17:main

Workflows and WorkChains (aiida.workflows)

  • crystal17.sym3d
    class aiida_crystal17.workflows.symmetrise_3d_struct:Symmetrise3DStructure