Disable scaled positions

[GaryLZW]

Disable the use of scaled positions.
Add a check for forces.

atom_frac 0.4357165014942807 0.1285670137858732 0.7071548182024310 O
When replacing atom_frac with empty, fhi-aims will treat the coordinates as Cartesian coordinates.
This is incorrect and could cause error like this.

*** Proc 570 in check_for_close_encounters: * ERROR: atoms 32 and 43 too close to each other!

[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 89.73%. Comparing base (c10c905) to head (a7bef24).

Additional details and impacted files

@@            Coverage Diff             @@
##             main     #178      +/-   ##
==========================================
+ Coverage   89.71%   89.73%   +0.02%     
==========================================
  Files          85       85              
  Lines        3703     3712       +9     
==========================================
+ Hits         3322     3331       +9     
  Misses        381      381              

Flag	Coverage Δ
unittests	89.73% <100.00%> (+0.02%)	⬆️

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[logsdail]

Looks mainly fine - just two queries to consider from me.

[logsdail]

@GaryLZW is this now complete? Can we close?

[GaryLZW]

@GaryLZW is this now complete? Can we close?

Hi @logsdail. It is complete. Could you approve this? I will merge and close this pull request.