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globus-labs / cascade

Fast and reliable dynamic simulations by concurrently learning, auditing, and using surrogates
MIT License
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Problem with stresses for the Proxima calculator #33

Closed WardLT closed 2 months ago

WardLT commented 2 months ago

The Proxima calculator returns the same stress, though different energies and forces each time we use the surrogate.

>>> data.query('used_surrogate')['stress']
157    [-0.004705731291323001, -0.004935937467962, -0...
158    [-0.004705731291323001, -0.004935937467962, -0...
159    [-0.004705731291323001, -0.004935937467962, -0...
160    [-0.004705731291323001, -0.004935937467962, -0...
161    [-0.004705731291323001, -0.004935937467962, -0...
                             ...                        
264    [0.0024142581969490004, 0.003695697290822, 0.0...
265    [0.0024142581969490004, 0.003695697290822, 0.0...
266    [0.0024142581969490004, 0.003695697290822, 0.0...
267    [0.0024142581969490004, 0.003695697290822, 0.0...
269    [0.0024142581969490004, 0.003695697290822, 0.0...
Name: stress, Length: 102, dtype: object