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Contents

aiida_crystal17 package

Subpackages

• aiida_crystal17.calcfunctions package
  • Submodules
  • aiida_crystal17.calcfunctions.band_gap module
  • Module contents
• aiida_crystal17.calculations package
  • Submodules
  • aiida_crystal17.calculations.cry_abstract module
  • aiida_crystal17.calculations.cry_basic module
  • aiida_crystal17.calculations.cry_main module
  • aiida_crystal17.calculations.prop_abstract module
  • aiida_crystal17.calculations.prop_doss module
  • aiida_crystal17.calculations.prop_ech3 module
  • aiida_crystal17.calculations.prop_newk module
  • aiida_crystal17.calculations.prop_ppan module
  • Module contents
• aiida_crystal17.cmndline package
  • Submodules
  • aiida_crystal17.cmndline.basis_set module
  • aiida_crystal17.cmndline.cmd_parser module
  • aiida_crystal17.cmndline.options module
  • aiida_crystal17.cmndline.symmetry module
  • Module contents
• aiida_crystal17.common package
  • Submodules
  • aiida_crystal17.common.atoms module
  • aiida_crystal17.common.dict_funcs module
  • aiida_crystal17.common.kpoints module
  • aiida_crystal17.common.mapping module
  • aiida_crystal17.common.parsing module
  • Module contents
• aiida_crystal17.data package
  • Submodules
  • aiida_crystal17.data.basis_set module
  • aiida_crystal17.data.gcube module
  • aiida_crystal17.data.input_params module
  • aiida_crystal17.data.kinds module
  • aiida_crystal17.data.symmetry module
  • Module contents
• aiida_crystal17.immigration package
  • Submodules
  • aiida_crystal17.immigration.create_calcjob module
  • aiida_crystal17.immigration.create_inputs module
  • Module contents
• aiida_crystal17.parsers package
  • Subpackages
    • aiida_crystal17.parsers.raw package
      • Submodules
      • aiida_crystal17.parsers.raw.crystal_fort25 module
      • aiida_crystal17.parsers.raw.crystal_fort9 module
      • aiida_crystal17.parsers.raw.crystal_ppan module
      • aiida_crystal17.parsers.raw.crystal_stdout module
      • aiida_crystal17.parsers.raw.doss_input module
      • aiida_crystal17.parsers.raw.gaussian_cube module
      • aiida_crystal17.parsers.raw.inputd12_read module
      • aiida_crystal17.parsers.raw.inputd12_write module
      • aiida_crystal17.parsers.raw.main_out module
      • aiida_crystal17.parsers.raw.parse_bases module
      • aiida_crystal17.parsers.raw.parse_fort34 module
      • aiida_crystal17.parsers.raw.pbs module
      • aiida_crystal17.parsers.raw.prop_inputs module
      • aiida_crystal17.parsers.raw.properties_stdout module
      • aiida_crystal17.parsers.raw.vesta module
      • Module contents
  • Submodules
  • aiida_crystal17.parsers.cry_doss module
  • aiida_crystal17.parsers.cry_ech3 module
  • aiida_crystal17.parsers.cry_main module
  • aiida_crystal17.parsers.cry_newk module
  • aiida_crystal17.parsers.cry_ppan module
  • Module contents
• aiida_crystal17.symmetry package
  • Submodules
  • aiida_crystal17.symmetry.symmetry module
  • Module contents
• aiida_crystal17.tests package
  • Submodules
  • aiida_crystal17.tests.mock_crystal17 module
  • aiida_crystal17.tests.mock_properties17 module
  • aiida_crystal17.tests.resources module
  • aiida_crystal17.tests.utils module
  • Module contents
• aiida_crystal17.validation package
  • Subpackages
    • aiida_crystal17.validation.schemas package
      • Module contents
  • Submodules
  • aiida_crystal17.validation.utils module
  • Module contents
• aiida_crystal17.workflows package
  • Subpackages
    • aiida_crystal17.workflows.crystal_main package
      • Submodules
      • aiida_crystal17.workflows.crystal_main.base module
      • Module contents
    • aiida_crystal17.workflows.crystal_props package
      • Submodules
      • aiida_crystal17.workflows.crystal_props.base module
      • Module contents
  • Submodules
  • aiida_crystal17.workflows.symmetrise_3d_struct module
  • Module contents

Module contents

aiida_crystal17

AiiDA plugin for running the CRYSTAL17 code

AiiDA CRYSTAL17 API aiida_crystal17.calcfunctions package