Support different Hamiltonian for xTB level of theory

[awvwgk]

Seems like GFN2-xTB is hardcoded as method for the xtb interface:

pyGSM/pygsm/level_of_theories/xtb_lot.py

Line 41 in f1526ee

calc = Calculator(get_method("GFN2-xTB"), self.numbers, positions)

Being able to select the method can be useful in case GFN2-xTB is not suitable for the system of interest (hydrogen transfers). Also, a possibility to communicate charge and spin to xtb or set a higher electronic temperature would be nice here.

[ms860309]

Seems like GFN2-xTB is hardcoded as method for the xtb interface:

pyGSM/pygsm/level_of_theories/xtb_lot.py

Line 41 in f1526ee

calc = Calculator(get_method("GFN2-xTB"), self.numbers, positions)

Being able to select the method can be useful in case GFN2-xTB is not suitable for the system of interest (hydrogen transfers). Also, a possibility to communicate charge and spin to xtb or set a higher electronic temperature would be nice here.

Hi,
So, I add some args to support different xtb hamiltonian, accuracy and electronic temperature.
Default value of the xtb hamiltonian is "GFN2-xTB", accuracy is 1.0 and electronic temperature is 300.0K.
Is it reasonable for using these default values?

Jianyi

[awvwgk]

Those defaults match the standalone xtb and the Python API default, this should be a reasonable choice.