Current state:

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

Author(s): Chris Sewell

Contact: chrisj_sewell@hotmail.com

How to use from python: import aiida_gulp

Most recent version: 0.10.0b5

Compatibility:

Plugins provided by the package

Calculations 3 Parsers 3 Data 2 Console scripts 1 Other (Data commands, Gulp potentials) 3

CalcJobs and calculation functions (aiida.calculations)

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

verdi data commands (aiida.cmdline.data)

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

Data node types (aiida.data)

• gulp.potential
  class aiida_gulp.data.potential:EmpiricalPotential
• gulp.symmetry
  class aiida_gulp.data.symmetry:SymmetryData

CalcJob parsers (aiida.parsers)

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

WorkChains and work functions (aiida.workflows)

Console scripts (console_scripts)

• gulp_mock
  class aiida_gulp.tests.mock_gulp:main

gulp.potentials

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