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
checkAllSet()

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
checkPaths()

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

checkReady()

Check that it’s ready to run calculations.

getThermoData(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.

setDefaultOutputDirectory(outputDirectory)

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