aiida_chemshell package¶

Submodules¶

aiida_chemshell.calculations module¶

AiiDA ChemShell calculations module.

aiida_chemshell.parsers module¶

AiiDA ChemShell parsers module.

aiida_chemshell.utils module¶

Utility functions for the aiida-chemshell AiiDA plugin.

class aiida_chemshell.utils.ChemShellMMTheory(*values)¶

Bases: Enum

Enum for the ChemShell MM theory interfaces.

DL_POLY = 2¶

GULP = 3¶

NAMD = 4¶

NONE = 1¶

class aiida_chemshell.utils.ChemShellQMTheory(*values)¶

Bases: Enum

Enum fr the ChemShell theory interfaces.

CASTEP = 2¶

CP2K = 3¶

DFTBP = 4¶

FHI_AIMS = 5¶

GAMESS_UK = 6¶

GAUSSIAN = 7¶

LSDALTON = 8¶

MNDO = 9¶

MOLPRO = 10¶

NONE = 1¶

NWCHEM = 11¶

ORCA = 12¶

PYSCF = 13¶

TURBOMOLE = 14¶

aiida_chemshell.utils.chemsh_punch_to_structure_data(data: str) → StructureData¶: Create a AiiDA StructureData object from a ChemShell punch file.

aiida_chemshell.utils.generate_parameter_string(params: dict) → str¶

Generate a input string for the ChemShell script from a dict.

Take a dictionary of parameters and generate a comma separated string suitable for inclusion in a function call in the ChemShell input script. e.g. ‘key1=value1, key2=value2’

Parameters:: params (dict) – Dictionary of parameters to convert.
Returns:: s – Comma separated string of parameters.
Return type:: str

Module contents¶

ChemShell AiiDA plugin.