rmgpy.qm.main

class rmgpy.qm.main.QMSettings(software=None, method='pm3', fileStore=None, scratchDirectory=None, onlyCyclics=True, maxRadicalNumber=0)

A minimal class to store settings related to quantum mechanics calculations.

Attribute	Type	Description
software	str	Quantum chemical package name in common letters
method	str	Semi-empirical method
fileStore	str	The path to the QMfiles directory
scratchDirectory	str	The path to the scratch directory
onlyCyclics	bool	True if to run QM only on ringed species
maxRadicalNumber	int	Radicals larger than this are saturated before applying HBI

check_all_set()

Check that all the required settings are set.

class rmgpy.qm.main.QMCalculator(software=None, method='pm3', fileStore=None, scratchDirectory=None, onlyCyclics=True, maxRadicalNumber=0)

A Quantum Mechanics calculator object, to store settings.

The attributes are:

Attribute	Type	Description
settings	QMSettings	Settings for QM calculations
database	ThermoLibrary	Database containing QM calculations

check_paths()

Check the paths in the settings are OK. Make folders as necessary.

check_ready()

Check that it’s ready to run calculations.

get_thermo_data(molecule)

Generate thermo data for the given Molecule via a quantum mechanics calculation.

Ignores the settings onlyCyclics and maxRadicalNumber and does the calculation anyway if asked. (I.e. the code that chooses whether to call this method should consider those settings).

initialize()

Do any startup tasks.

run_jobs(spc_list, procnum=1)

Run QM jobs for the provided species list (in parallel if requested).

set_default_output_directory(output_directory)

IF the fileStore or scratchDirectory are not already set, put them in here.