Coop coordination

[juliette1996]

No description provided.

[felipeZ]

nanoCAT must be included in the library requirements at setup.py

[felipeZ]

@juliette1996 Could you please provide a description of what is the purpose of this PR?

[codecov-commenter]

Codecov Report

Merging #280 into master will decrease coverage by 0.39%.
The diff coverage is 42.85%.

@@            Coverage Diff             @@
##           master     #280      +/-   ##
==========================================
- Coverage   83.23%   82.84%   -0.40%     
==========================================
  Files          23       23              
  Lines        1563     1574      +11     
  Branches      194      198       +4     
==========================================
+ Hits         1301     1304       +3     
- Misses        209      215       +6     
- Partials       53       55       +2     

Impacted Files	Coverage Δ
nanoqm/workflows/schemas.py	97.36% <ø> (ø)
nanoqm/workflows/workflow_coop.py	87.69% <42.85%> (-12.31%)	⬇️

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[BvB93]

Fyi, you can also make nano-CAT an optional dependency and then raise any potential ImportErrors whenever a code branch is reached that does require nano-CAT:

from typing import Optional
try:
    from nanoCAT import coordination_number
    NANOCAT_EX: Optional[ImportError] = None
except ImportError as ex:
    NANOCAT_EX = ex


def compute_overlap_and_atomic_orbitals(...):
    if config["elements_coordination"] is None:
        ...
    elif NANOCAT_EX is not None:
        raise NANOCAT_EX
    else:
        coord = coordination_number(geometry)
        ...

[felipeZ]

Hi @juliette1996 is there any update in this PR? :)