KeyError upon running example

[simenkva]

I got a KeyError when running a simple example, based on examples provided within this repos:

pythonschool ❯ pyscf --dry-run pyscf_config.yaml
import numpy as np
import pyscf
results = {}
klass = Mole
Traceback (most recent call last):
  File "/Users/simenkva/anaconda3/envs/pythonschool/bin/pyscf", line 8, in <module>
    sys.exit(main())
             ^^^^^^
  File "/Users/simenkva/anaconda3/envs/pythonschool/lib/python3.11/site-packages/pyscfcli/cli.py", line 454, in main
    result = task.result()
             ^^^^^^^^^^^^^
  File "/Users/simenkva/anaconda3/envs/pythonschool/lib/python3.11/site-packages/pyscfcli/cli.py", line 435, in result
    self.run()
  File "/Users/simenkva/anaconda3/envs/pythonschool/lib/python3.11/site-packages/pyscfcli/cli.py", line 422, in run
    ctx = handlers[klass](token, ctx)
          ~~~~~~~~^^^^^^^
KeyError: 'Mole'

I found that handlers is a dict with uppercase keys, but klass is not uppercase. The fix was to use handlers[klass.upper()](token, ctx), and now the program seems to work.

If this is the complete solution, I could fix it and submit a pull request...

[sunqm]

Yes, the klass should be an uppercase name to match the names in the dict