make elasticity result processing robust to missing data#526
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joehart2001 wants to merge 3 commits into
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make elasticity result processing robust to missing data#526joehart2001 wants to merge 3 commits into
joehart2001 wants to merge 3 commits into
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| if not isinstance(struct, Structure): | ||
| continue |
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Is it a problem if the atoms_list skips some structures in terms of piecing together later which ones failed?
ElliottKasoar
previously approved these changes
May 13, 2026
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Looks good, as long as my comment is not a problem
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i made a fix in the analysis to your comment, but then running pet-mad revealed that the tensor maes were not robust to missing data so ive added some more fixes on top. also a fix to do with saving the pet-mad tensors too, which was just hte finla part of the calc so jsut had to rerun the part that writes the csv from the checkpoints |
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Summary
Issue was defining a key before any missing data checks, which required data to be present. now we avoid this
Linked issue
Resolves #
Testing