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)

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

D

DFTBP (aiida_chemshell.utils.ChemShellQMTheory attribute)

DL_POLY (aiida_chemshell.utils.ChemShellMMTheory attribute)

F

FHI_AIMS (aiida_chemshell.utils.ChemShellQMTheory attribute)

G

GAMESS_UK (aiida_chemshell.utils.ChemShellQMTheory attribute) GAUSSIAN (aiida_chemshell.utils.ChemShellQMTheory attribute)

generate_parameter_string() (in module aiida_chemshell.utils) 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

PYSCF (aiida_chemshell.utils.ChemShellQMTheory attribute)

T

TURBOMOLE (aiida_chemshell.utils.ChemShellQMTheory attribute)