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! :)