Code duplications in predictor.py

[elcorto]

mala/mala/network/predictor.py

Lines 37 to 40 in 9b0c4fc

	self.data.grid_dimension = self.parameters.inference_data_grid
	self.data.grid_size = self.data.grid_dimension[0] * \
	self.data.grid_dimension[1] * \
	self.data.grid_dimension[2]

in __init__ is the same as

mala/mala/network/predictor.py

Lines 65 to 68 in 9b0c4fc

	self.data.grid_dimension = self.parameters.inference_data_grid
	self.data.grid_size = self.data.grid_dimension[0] * \
	self.data.grid_dimension[1] * \
	self.data.grid_dimension[2]

in predict_from_qeout(). Since the former is in the constructor, I think the latter can be skipped.

Also here

mala/mala/network/predictor.py

Lines 105 to 110 in 9b0c4fc

	if np.prod(self.parameters.inference_data_grid) > 0:
	self.data.grid_dimension = self.parameters.inference_data_grid
	else:
	# We need to check if we're in size transfer mode.
	old_cell = self.data.target_calculator.atoms.get_cell()
	new_cell = atoms.get_cell()

self.data.grid_dimension = self.parameters.inference_data_grid is already performed in __init__ so the check could be changed to something like

if np.prod(self.parameters.inference_data_grid) == 0:
    ... code from else clause here ...

Note: <= 0 would be correct but I gess np.prod(self.parameters.inference_data_grid) is never < 0.

[RandomDefaultUser]

Hi @elcorto thanks for bringing this to my attention, I will have a look! :)

[RandomDefaultUser]

I looked into the second part of this issue, and do no longer think this part of the code is redundant. The additional check makes sure that if the user specified an inference grid AFTER loading of the predictor class, this change is taken into account. Since the predictor object is loaded and the parameters object is not created beforehand, if you want to use a different inference grid this is the only way (I think?).

The first part is fixed by #562, so I am closing this issue.