change test_ucc line 246 tuple to int

[TL231]

The class attributes of the Molecule class does not enforce types, run_pyscf also overrides the attributes, so the tuple is accepted without issues.
Shouldn't pass the ucc_ansatz due to typing issues though.
Regarding type enforcement, see link.
tl;dr is that enforcing type on class attributes during init is not recommended, if type enforcement is desired, we can follow the example in one of the answers.

[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 100.00%. Comparing base (16ee5b8) to head (92b9d6b).

Additional details and impacted files

@@            Coverage Diff            @@
##              main      #114   +/-   ##
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  Coverage   100.00%   100.00%           
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  Files           12        12           
  Lines          622       622           
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  Hits           622       622           

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[chmwzc]

Any other changes that you want to make? If not, looks good to me, you can un-draft it and I'll merge it 👍

[TL231]

There's another way to enforce class attribute type using the attr package link.
AFAIK, it should not affect anything. I'll try to implement it by this week, but if it fails, I'll undraft this to be merged.

[TL231]

Seems to be working, the remaining errors are from the #119.

To note, although it is not listed, the class still accepts variables in the order they are listed in the class. Most of the variables are init as None without typing, and adding a type check is as simple as adding validator=attr.validators.instance_of(type) in attr.ib.

@chmwzc please help do a quick scan of the class and add appropriate validators if needed, do note that the validators will check the default and return an error if there's type mismatch. Leave out the validators if there's multiple acceptable typing.
_process_xyz_file has been subsume under attrs_post_init which automatically runs after init.