Features/warning long calc

[mikibonacci]

This fixes #816.

[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 68.32%. Comparing base (14e5009) to head (9071378).
Report is 89 commits behind head on main.

Additional details and impacted files

@@            Coverage Diff             @@
##             main     #840      +/-   ##
==========================================
+ Coverage   68.07%   68.32%   +0.24%     
==========================================
  Files          50       50              
  Lines        4561     4568       +7     
==========================================
+ Hits         3105     3121      +16     
+ Misses       1456     1447       -9     

Flag	Coverage Δ
python-3.11	68.32% <100.00%> (+0.24%)	⬆️
python-3.9	68.35% <100.00%> (+0.24%)	⬆️

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[mikibonacci]

Hi @AndresOrtegaGuerrero and @superstar54 , the PR is ready for review.

In the submission step, I added (completed what I already found there) checks for: number of sites (lower than 10 is safe), cell volume (lower then 1000 A^3 is safe) and number of cpus (lower than 4 is not safe for big systems - see previous checks and Figure 1 - higher than 1 in localhost ask for checks, see Figure 2)
Figure 1 (similar warning even if not in localhost - see the code) is:

Figure 2 is:

[AndresOrtegaGuerrero]

you have some issues in the tests, @mikibonacci is it possible to create a test , to check this logic ?

[mikibonacci]

Hi @AndresOrtegaGuerrero, yeah will put some test, should be possible

[AndresOrtegaGuerrero]

What about for the structure ,
Warning: The selected structure has a large number of atoms ({num_sites}) or a significant cell volume ({int(volume)} Å<sup>3</sup>), making it computationally demanding to run at the localhost. Consider the following:

[mikibonacci]

Hi @AndresOrtegaGuerrero , I updated the descriptions. For the tests: I added the testing for the localhost part, not for the non-localhost (I am not sure how to do it, as we should load an external code...). Let me know if you have some ideas on how to do it, or if we can go like this.

thanks!

[AndresOrtegaGuerrero]

LGTM! Thank you Miki