Update ASE #181
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Update ASE #181
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alinelena
previously approved these changes
Jun 4, 2024
alinelena
approved these changes
Jun 4, 2024
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Resolves #178
Changes required are:
FrechetCellFilter, which is used by default, which changes a few numerical values slightly compared to theExpCellFilter.Atoms.arraysno longer appears to be populated whenget_potential_energyis run. This would be changed anyway via name ML properties in the results file by architecture, energy become… #176 (note: further conflicts will be added, as we'll need to changecalc.resultsforinfo)Minor conflicts will also need to be resolved with #179 where we import filters.(rebased)