Closed scemama closed 11 months ago
@scemama I tried to reproduce this error, but I could not. Perhaps something was not right with your trexio_tools
setup. Can you try to reproduce this error using the latest commit of this repo and trexio v.2.3.2
?
For me it worked for GAMESS test file:
trexio convert-from -t gamess -i data/thiophene.gms.out gamess.h5
trexio convert-backend -i gamess.h5 -o gamess.txt -b text -j ~/trexio/trex.json
NB:
1) I had to manually fix a bug with coefficients.dtype
in the trexio.py
file which is still present in 2.3.2 but is fixed by you in the recent versions
2) the trex.json
has to be the one from v.2.3.2, JSON files from different trexio versions might be incompatible.
Yes, it was a problem in my setup. Sorry.