QMSettings(software=None, method='pm3', fileStore=None, scratchDirectory=None, onlyCyclics=True, maxRadicalNumber=0)¶
A minimal class to store settings related to quantum mechanics calculations.
||Quantum chemical package name in common letters|
||The path to the QMfiles directory|
||The path to the scratch directory|
||Radicals larger than this are saturated before applying HBI|
Check that all the required settings are set.
QMCalculator(software=None, method='pm3', fileStore=None, scratchDirectory=None, onlyCyclics=True, maxRadicalNumber=0)¶
A Quantum Mechanics calculator object, to store settings.
The attributes are:
||Settings for QM calculations|
||Database containing QM calculations|
Check the paths in the settings are OK. Make folders as necessary.
Check that it’s ready to run calculations.
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).
Do any startup tasks.
IF the fileStore or scratchDirectory are not already set, put them in here.