Index

A

aiida_chemshell module aiida_chemshell.calculations module

aiida_chemshell.parsers module aiida_chemshell.utils module

C

CASTEP (aiida_chemshell.utils.ChemShellQMTheory attribute) chemsh_punch_to_structure_data() (in module aiida_chemshell.utils) chemsh_script_generator() (aiida_chemshell.calculations.ChemShellCalculation method) ChemShellCalculation (class in aiida_chemshell.calculations)

ChemShellMMTheory (class in aiida_chemshell.utils) ChemShellParser (class in aiida_chemshell.parsers) ChemShellQMTheory (class in aiida_chemshell.utils) CP2K (aiida_chemshell.utils.ChemShellQMTheory attribute)

D

define() (aiida_chemshell.calculations.ChemShellCalculation class method)

DFTBP (aiida_chemshell.utils.ChemShellQMTheory attribute) DL_POLY (aiida_chemshell.utils.ChemShellMMTheory attribute)

F

FHI_AIMS (aiida_chemshell.utils.ChemShellQMTheory attribute) FILE_DLFIND (aiida_chemshell.calculations.ChemShellCalculation attribute) FILE_RESULTS (aiida_chemshell.calculations.ChemShellCalculation attribute)

FILE_SCRIPT (aiida_chemshell.calculations.ChemShellCalculation attribute) FILE_STDOUT (aiida_chemshell.calculations.ChemShellCalculation attribute) FILE_TMP_STRUCTURE (aiida_chemshell.calculations.ChemShellCalculation attribute)

G

GAMESS_UK (aiida_chemshell.utils.ChemShellQMTheory attribute) GAUSSIAN (aiida_chemshell.utils.ChemShellQMTheory attribute) get_mm_theory_key() (aiida_chemshell.calculations.ChemShellCalculation class method) get_qm_theory_key() (aiida_chemshell.calculations.ChemShellCalculation class method)

get_valid_calculation_parameter_keys() (aiida_chemshell.calculations.ChemShellCalculation class method) get_valid_mm_paramater_keys() (aiida_chemshell.calculations.ChemShellCalculation class method) get_valid_optimisation_parameter_keys() (aiida_chemshell.calculations.ChemShellCalculation class method) get_valid_qm_paramater_keys() (aiida_chemshell.calculations.ChemShellCalculation class method) GULP (aiida_chemshell.utils.ChemShellMMTheory attribute)

L

LSDALTON (aiida_chemshell.utils.ChemShellQMTheory attribute)

M

MNDO (aiida_chemshell.utils.ChemShellQMTheory attribute) module aiida_chemshell aiida_chemshell.calculations aiida_chemshell.parsers aiida_chemshell.utils

MOLPRO (aiida_chemshell.utils.ChemShellQMTheory attribute)

N

NAMD (aiida_chemshell.utils.ChemShellMMTheory attribute) NONE (aiida_chemshell.utils.ChemShellMMTheory attribute) (aiida_chemshell.utils.ChemShellQMTheory attribute)

NWCHEM (aiida_chemshell.utils.ChemShellQMTheory attribute)

O

ORCA (aiida_chemshell.utils.ChemShellQMTheory attribute)

P

parse() (aiida_chemshell.parsers.ChemShellParser method)

prepare_for_submission() (aiida_chemshell.calculations.ChemShellCalculation method) PYSCF (aiida_chemshell.utils.ChemShellQMTheory attribute)

T

TURBOMOLE (aiida_chemshell.utils.ChemShellQMTheory attribute)

V

validate_calculation_parameters() (aiida_chemshell.calculations.ChemShellCalculation class method) validate_mm_parameters() (aiida_chemshell.calculations.ChemShellCalculation class method)

validate_optimisation_parameters() (aiida_chemshell.calculations.ChemShellCalculation class method) validate_qm_parameters() (aiida_chemshell.calculations.ChemShellCalculation class method) validate_structure_file() (aiida_chemshell.calculations.ChemShellCalculation class method)