Adds a property string to ase_to_tensormap #55
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Code looks fine. Lint should get fixed by |
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The stress of an ASE atoms object will be most likely found in the atoms.info dict. |
Fair argument. I think we do not have yet an example using stress |
from attached calculators Also adds a slightly different testcase that generates random 3x3 symmetric stress matrices
| values = [f.info[energy] for f in frames] | ||
| else: | ||
| energy = "energy" | ||
| values = [f.get_potential_energy() for f in frames] |
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this also needs a check if energy is present right?
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mhh, honestly I wanted this to fail since having gradients available but not the property, seems a bit weird to me
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you are right, forgot that this just extracts the property
Co-authored-by: Alexander Goscinski <[email protected]>
| @@ -9,6 +9,8 @@ | |||
| import ase | |||
| import numpy as np | |||
| import pytest | |||
| from ase.calculators.calculator import Calculator, all_changes | |||
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