Fix for issue #81: Add warning if w > 1.

[thegyro]

throw a warning if dilution factor is greater than 1

[wkerzendorf]

@thegyro So you see that it is an array like structure, which is great! but it's a numpy array. have a look for functions that test if any of the values are greater than 1 and then just issue one warning.

[thegyro]

Thanks for the reply! I am iterating over the ws array which was used in the statement self.ws = numpy.array(ws). So the ws I am iterating over is just a normal array right ? (That is I am iterating over a normal array ,which was used to create a numpy array )

[wkerzendorf]

@thegyro: It's an array, so what you have does work! But python for-loops are incredibly slow and thus it is good to try to use the numpy framework (read up on numpy). It would also be a little bit annoying for a 72 shell model getting a warning 50 times that one of the values is >1. I think the best way forward here is to make a logger warning that details the number of offending values (i.e. "5/72 values were greater than 1").

[thegyro]

Ah! Thanks for the clarification! I have tried a better way (hopefully) to check for warning > 1. Please let me know if this is correct.

[wkerzendorf]

Close - use np.any. But good fix. if you can think about, how to test this, even better. Otherwise I'll let @ssim have a quick look and if he's fine we'll merge.

[thegyro]

@wkerzendorf Is it alright now ?

[wkerzendorf]

that looks good @ssim, have a quick look and merge if you agree.

[ssim]

@mklauser do you have a moment to look at this? I'm a bit swamped right now.

[ssim]

We're happy - thank you! - merge now.