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lcmd-epfl / Q-stack

Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)
MIT License
14 stars 5 forks source link

Charge and splin CLI for SPAHM(b) #22

Closed briling closed 5 months ago

briling commented 5 months ago

if I run python -m qstack.spahm.rho.bond --mol 1.xyz --name 123 I get 

Traceback (most recent call last):
  File "/home/xe/SOFT/miniconda3/envs/qstack/lib/python3.9/runpy.py", line 197, in _run_module_as_main
    return _run_code(code, main_globals, None,
  File "/home/xe/SOFT/miniconda3/envs/qstack/lib/python3.9/runpy.py", line 87, in _run_code
    exec(code, run_globals)
  File "/home/xe/GIT/Q-stack/qstack/spahm/rho/bond.py", line 118, in <module>
    main()
  File "/home/xe/GIT/Q-stack/qstack/spahm/rho/bond.py", line 86, in main
    charge  = [int(args.charge) or 0]
TypeError: int() argument must be a string, a bytes-like object or a number, not 'NoneType'