Closed addman2 closed 8 months ago
Hi @addman2 ,
This is a consequence of MR #30, the cartesian converter now requires basis_r_power
array to be present in the trexio file. Do you obtain your trexio file by converting from pyscf output? If yes, then update your trexio-tools
installation (install from the latest commit of this github repo) and rerun both converters.
@scemama bug reports like this is what I was talking about when we discussed making the read of r_power optional.
Hi,
we could insert in the converter the fact that if basis_r_power
is not present, we set it to an array of ones.
Closing as @addman2 confirmed that it's working now
With version 0.7.0 I have some issues running conversion to cartesian, getting this error message:
Version 0.6.0 works fine. Reproducer attached.