aiida_chemshell package

ChemShell AiiDA plugin.

Subpackages

• aiida_chemshell.calculations package
  • Submodules
    • aiida_chemshell.calculations.base module
      • ChemShellCalculation
    • aiida_chemshell.calculations.file_conversion module
      • CreateJanusTrainingInputsCalcJob
    • aiida_chemshell.calculations.solvant_removal module
      • SolvantRemovalCalcJob
    • aiida_chemshell.calculations.utils module
      • create_dictionary()
• aiida_chemshell.parsers package
  • Submodules
    • aiida_chemshell.parsers.base module
      • ChemShellParser
    • aiida_chemshell.parsers.file_conversion module
      • CreateJanusTrainingInputsParser
• aiida_chemshell.workflows package
  • Submodules
    • aiida_chemshell.workflows.batch_calculation module
      • BatchProcessWorkChain
      • extract_structures_from_xyz()
    • aiida_chemshell.workflows.isolated_atoms module
      • IsolatedAtomicEnergiesWorkChain
    • aiida_chemshell.workflows.optimisation module
      • GeometryOptimisationWorkChain

Submodules

• aiida_chemshell.periodic_table module
  • PeriodicTable
    • PeriodicTable.atom_symbol_to_z()
    • PeriodicTable.atom_z_to_symbol()
• aiida_chemshell.units module
  • UnitsConverter
    • UnitsConverter.ANGSTROM
    • UnitsConverter.EV
    • UnitsConverter.angstrom_to_bohr()
    • UnitsConverter.bohr_to_angstrom()
    • UnitsConverter.ev_to_hartree()
    • UnitsConverter.hartree_to_ev()
• aiida_chemshell.utils module
  • ChemShellMMTheory
    • ChemShellMMTheory.DL_POLY
    • ChemShellMMTheory.GULP
    • ChemShellMMTheory.NAMD
    • ChemShellMMTheory.NONE
  • ChemShellQMTheory
    • ChemShellQMTheory.CASTEP
    • ChemShellQMTheory.CP2K
    • ChemShellQMTheory.DFTBP
    • ChemShellQMTheory.FHI_AIMS
    • ChemShellQMTheory.GAMESS_UK
    • ChemShellQMTheory.GAUSSIAN
    • ChemShellQMTheory.LSDALTON
    • ChemShellQMTheory.MNDO
    • ChemShellQMTheory.MOLPRO
    • ChemShellQMTheory.NONE
    • ChemShellQMTheory.NWCHEM
    • ChemShellQMTheory.ORCA
    • ChemShellQMTheory.PYSCF
    • ChemShellQMTheory.TURBOMOLE
  • chemsh_punch_to_structure_data()
  • generate_default_mlip_fine_tune_config()
  • generate_parameter_string()
  • xyz_file_validator()