[ase-users] PathInterpolator

[Michael Joseph Waters]

Hi ASE devs,

Following up on my comment to Reza, here is my path interpolator that uses scipy's interp1d to make very smooth atomic motion interpolation. You can do arbitrary refinement or use cubic splines for animations. The implementation isn't superb, but it is clean.

Here's what it looks like in use for a reaction pathway:

old_images = [  io.read('min1.CONTCAR'),
                io.read('saddle.CONTCAR'),
                io.read('min2.CONTCAR')]
num_new_images = 15
scaled_path_coordinates = np.linspace(0, 1.0, num_new_images )

my_interpolator = PathInterpolator(old_images)
new_images = my_interpolator(scaled_path_coordinates)

I think it might go nicely in geometry tools.

Cheers,
-Mike
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