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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: 0.6.0b3

Compatible with aiida-core: ==1.0.0b3

Summary of the entrypoints

This plugin contains:
Calculations 4 Parsers 3 Data 5 Workflows 1 Other (Console scripts, Gulp potentials, Cmdline data) 7

Available entrypoints

Calculation plugins (aiida.calculations)

  • crystal17.basic
    class aiida_crystal17.calculations.cry_basic:CryBasicCalculation
  • crystal17.main
    class aiida_crystal17.calculations.cry_main:CryMainCalculation
  • gulp.single
    class aiida_crystal17.gulp.calculations.gulp_single:GulpSingleCalculation
  • gulp.optimize
    class aiida_crystal17.gulp.calculations.gulp_optimize:GulpOptCalculation

Calculation parsers (aiida.parsers)

  • crystal17.main
    class aiida_crystal17.parsers.cry_main:CryMainParser
  • gulp.single
    class aiida_crystal17.gulp.parsers.parse_main:GulpSingleParser
  • gulp.optimize
    class aiida_crystal17.gulp.parsers.parse_main:GulpOptParser

Data 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
  • gulp.potential
    class aiida_crystal17.gulp.data.potential:EmpiricalPotential

aiida.cmdline.data

  • crystal17.symmetry
    class aiida_crystal17.cmndline.symmetry:symmetry
  • crystal17.basis
    class aiida_crystal17.cmndline.basis_set:basisset
  • gulp.potentials
    class aiida_crystal17.gulp.cmndline.potentials:potentials

Command-line script utilities (console_scripts)

  • mock_runcry17
    class aiida_crystal17.tests.mock_runcry17:main
  • mock_gulp
    class aiida_crystal17.tests.mock_gulp:main

Workflows and WorkChains (aiida.workflows)

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

gulp.potentials

  • reaxff
    class aiida_crystal17.gulp.potentials.reaxff:PotentialWriterReaxff
  • lj
    class aiida_crystal17.gulp.potentials.lj:PotentialWriterLJ