aiida_gulp package

Subpackages

• aiida_gulp.calculations package
  • Submodules
  • aiida_gulp.calculations.gulp_abstract module
  • aiida_gulp.calculations.gulp_fitting module
  • aiida_gulp.calculations.gulp_optimize module
  • aiida_gulp.calculations.gulp_single module
  • Module contents
• aiida_gulp.cmndline package
  • Submodules
  • aiida_gulp.cmndline.potentials module
  • Module contents
• aiida_gulp.common package
  • Submodules
  • aiida_gulp.common.atoms module
  • aiida_gulp.common.dict_funcs module
  • aiida_gulp.common.kpoints module
  • aiida_gulp.common.mapping module
  • aiida_gulp.common.parsing module
  • Module contents
• aiida_gulp.data package
  • Submodules
  • aiida_gulp.data.potential module
  • aiida_gulp.data.symmetry module
  • Module contents
• aiida_gulp.parsers package
  • Subpackages
    • aiida_gulp.parsers.raw package
      • Submodules
      • aiida_gulp.parsers.raw.parse_output_common module
      • aiida_gulp.parsers.raw.parse_output_fit module
      • aiida_gulp.parsers.raw.parse_output_std module
      • aiida_gulp.parsers.raw.write_geometry module
      • aiida_gulp.parsers.raw.write_input module
      • aiida_gulp.parsers.raw.write_input_fitting module
      • Module contents
  • Submodules
  • aiida_gulp.parsers.parse_fitting module
  • aiida_gulp.parsers.parse_opt module
  • aiida_gulp.parsers.parse_single module
  • Module contents
• aiida_gulp.potentials package
  • Submodules
  • aiida_gulp.potentials.base module
  • aiida_gulp.potentials.common module
  • aiida_gulp.potentials.lj module
  • aiida_gulp.potentials.raw_reaxff module
  • aiida_gulp.potentials.reaxff module
  • Module contents
• aiida_gulp.symmetry package
  • Submodules
  • aiida_gulp.symmetry.symmetry module
  • Module contents
• aiida_gulp.tests package
  • Submodules
  • aiida_gulp.tests.mock_gulp module
  • aiida_gulp.tests.resources module
  • aiida_gulp.tests.utils module
  • Module contents
• aiida_gulp.validation package
  • Subpackages
    • aiida_gulp.validation.schemas package
      • Module contents
  • Submodules
  • aiida_gulp.validation.utils module
  • Module contents

Submodules

aiida_gulp.unit_styles module

set unit styles that have a compatibility between LAMMPS

aiida_gulp.unit_styles.get_pressure(pressure, style)

aiida_gulp.unit_styles.get_style_map(style)

get a map of measurements to units for different LAMMPS styles

Parameters

style (str) – the LAMMPS style (e.g. ‘real’ or ‘metal’)

Returns

map of measurement name (e.g. ‘mass’) to units (e.g. ‘grams/mole’)

Return type

dict

aiida_gulp.unit_styles.get_units_dict(style, quantities)

Parameters

• style (str) – the unit style set in the lammps input

• quantities (list) – the quantities to get units for

Returns

Module contents

AiiDA plugin for running the GULP code.