Currently this invalidate_calc isn't settable, so there's no way to keep calculated results in struct.calc.results.
It might be nice to add it as an option.
If we do, I think we will need to set pass write_results=False to ase.io.write, otherwise the same problem seen in #182/#183 will probably reappear. (I think it probably makes sense to do this regardless, since we manually add all the results to info/arrays, so this removes the possibility of duplication for further variables.)
Currently this
invalidate_calcisn't settable, so there's no way to keep calculated results instruct.calc.results.It might be nice to add it as an option.
If we do, I think we will need to set pass
write_results=Falsetoase.io.write, otherwise the same problem seen in #182/#183 will probably reappear. (I think it probably makes sense to do this regardless, since we manually add all the results to info/arrays, so this removes the possibility of duplication for further variables.)