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AiiDA plugin "aiida-crystal17"

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General information

Current state: development Adds new functionality, not yet ready for production. Testing welcome!

Short description: AiiDA plugin for running the CRYSTAL17 code

How to install: pip install --pre 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: 0.10.0b5

Compatible with aiida-core: ==1.0.0b5

Entry points provided by the plugin

Calculations 8 Parsers 7 Data 6 Workflows 3 Other (Cmdline data, Console scripts, Gulp potentials) 9

Command-line script utilities (console_scripts)

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

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
  • crystal17.gcube
    class aiida_crystal17.data.gcube:GaussianCube
  • gulp.potential
    class aiida_crystal17.gulp.data.potential:EmpiricalPotential

Calculation plugins (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
  • gulp.single
    class aiida_crystal17.gulp.calculations.gulp_single:GulpSingleCalculation
  • gulp.optimize
    class aiida_crystal17.gulp.calculations.gulp_optimize:GulpOptCalculation
  • gulp.fitting
    class aiida_crystal17.gulp.calculations.gulp_fitting:GulpFittingCalculation

Calculation 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
  • gulp.single
    class aiida_crystal17.gulp.parsers.parse_single:GulpSingleParser
  • gulp.optimize
    class aiida_crystal17.gulp.parsers.parse_opt:GulpOptParser
  • gulp.fitting
    class aiida_crystal17.gulp.parsers.parse_fitting:GulpFittingParser

Workflows and WorkChains (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

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
  • gulp.potentials
    class aiida_crystal17.gulp.cmndline.potentials:potentials

gulp.potentials

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