Adds a property string to ase_to_tensormap#55
Adds a property string to ase_to_tensormap#55bananenpampe wants to merge 6 commits intolab-cosmo:mainfrom
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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 <alex.goscinski@posteo.de>
| import ase | ||
| import numpy as np | ||
| import pytest | ||
| from ase.calculators.calculator import Calculator, all_changes |
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