Double Zeta basis were not supported correctly see #150.
The pyscf calculator was updated to fix that issue and properly account for the cc-xxxx basis sets
The CI was also broken since Horovod des not support the latest version of pytorch. Pytorch is now frozen to version 2.0.0
Double Zeta basis were not supported correctly see #150. The pyscf calculator was updated to fix that issue and properly account for the cc-xxxx basis sets The CI was also broken since Horovod des not support the latest version of pytorch. Pytorch is now frozen to version 2.0.0