GAMESS files (chemistry_files.gamess)

Files from the GAMESS (US) software.

class qcip_tools.chemistry_files.gamess.Input

GAMESS (US) input file.

• self.molecule: the molecule (qcip_tools.molecule.Molecule)

• self.modules: the different modules (dict of InputModule, where the key is the name of the module in lowercase)

• self.title: the title of the run (from $DATA)

Warning

All module are stored in lowercase.

Warning

Does not implement Z-matrix molecule definition and other symmetries than C1.

classmethod attempt_identification(f)

A GAMESS input file contains too many “$”!!!

file_type = 'GAMESS_INP'

The identifier

classmethod from_molecule(molecule, title='', modules=None, *args, **kwargs)

Create a file from molecule

Parameters:

• molecule (qcip_tools.molecule.Molecule) – the molecule

• title (str) – title of the run

• modules (list) – running module

Return type:

qcip_tools.chemistry_files.gamess.Input

classmethod possible_file_extensions()

Return the common extention of this kind of files

Return type:

list

read(f)

Parameters:

f (file) – File

exception qcip_tools.chemistry_files.gamess.InputFormatError

class qcip_tools.chemistry_files.gamess.InputModule(name, options, special_module=False)

GAMESS input module (ends with $END).

A “special” module is a multiline module (i.e. $DATA or $TDHFX)

static from_string(s)

Create a module out of string

Parameters:

s (str) – the string

Return type:

qcip_tools.chemistry_files.gamess.InputModule

class qcip_tools.chemistry_files.gamess.Output

Output of GAMESS.

• self.molecule: the molecule (qcip_tools.molecule.Molecule)

• self.lines: the lines of the file (list of str)

• self.chunks: the different sections (list of OutputStep)

classmethod attempt_identification(f)

Same trick as Dalton: check for universities and states name

file_type = 'GAMESS_LOG'

The identifier

read(f)

Parameters:

f (file) – File

exception qcip_tools.chemistry_files.gamess.OutputFormatError

class qcip_tools.chemistry_files.gamess.OutputStep(step_name, line_start, line_end)

Remind when a “step” is entered and exited

Parameters:

step_name (str) – name of the step

qcip_tools.chemistry_files.gamess.gamess__log__property__computed_energies(obj, *args, **kwargs)

Get the energies (actually only the HF one)

Parameters:

obj (qcip_tools.chemistry_files.gamess.Output) – object

Return type:

dict

qcip_tools.chemistry_files.gamess.gamess__log__property__geometrical_derivatives(obj, *args, **kwargs)

Get the geometrical derivatives, if available

Parameters:

obj (qcip_tools.chemistry_files.gamess.Output) – object

Return type:

dict