maartensandbox

open an sdf file

10

It is not clear to me how I can generally set up a working system. As a simple example, it is not possible to set up a system starting from...

iterate over hashes

2

I have two dictionaries. I iterate over the keyvalue pairs of the first one, and if the second dict also contains that key then I assign it a new value....

ValueError: max() arg is an empty sequence

3

I'm trying to use autocas as-is, out of the box. This is my xyz file [oxo_mult6.xyz.zip](https://github.com/qcscine/autocas/files/11871534/oxo_mult6.xyz.zip) and I tried two different basis sets: ``` python3 -m scine_autocas --xyz_file oxo_mult6.xyz --basis_set...