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AiiDA plugin package "aiida-gulp"

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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 GULP MD code

How to install: pip install --pre aiida-gulp

Source code: Go to the source code repository

Documentation: Go to plugin documentation

Detailed information

Author(s): Chris Sewell


How to use from python: import aiida_gulp

Most recent version: 0.10.0b5

Compatible with aiida-core: ==1.0.0b5

Plugins provided by the package

Calculations 3 Parsers 3 Data 2 Other (Console scripts, Data commands, Gulp potentials) 4

Command-line scripts (console_scripts)

  • gulp_mock
    class aiida_gulp.tests.mock_gulp:main

Data node types (

  • gulp.symmetry
  • gulp.potential

CalcJobs and calculation functions (aiida.calculations)

  • gulp.single
    class aiida_gulp.calculations.gulp_single:GulpSingleCalculation
  • gulp.optimize
    class aiida_gulp.calculations.gulp_optimize:GulpOptCalculation
  • gulp.fitting
    class aiida_gulp.calculations.gulp_fitting:GulpFittingCalculation

CalcJob parsers (aiida.parsers)

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

WorkChains and work functions (aiida.workflows)

verdi data commands (

  • gulp.potentials
    class aiida_gulp.cmndline.potentials:potentials


  • reaxff
    class aiida_gulp.potentials.reaxff:PotentialWriterReaxff
  • lj
    class aiida_gulp.potentials.lj:PotentialWriterLJ