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Do not override grad_output at the end of arguments parsing#85

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awvwgk merged 1 commit intodftd3:mainfrom
foxtran:patch-1
Sep 22, 2024
Merged

Do not override grad_output at the end of arguments parsing#85
awvwgk merged 1 commit intodftd3:mainfrom
foxtran:patch-1

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@foxtran foxtran commented Sep 22, 2024 •
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Fixes #84

Now, it works as expected:

$ ./s-dftd3 CO.xyz --bj tpss --grad hdfgd
<...>
Virial:
--------------------------------------------------
      component           x          y          z
--------------------------------------------------
          x       0.000E+00  0.000E+00  0.000E+00
          y       0.000E+00  0.000E+00  0.000E+00
          z       0.000E+00  0.000E+00  1.711E-06
--------------------------------------------------

[Info] Dispersion energy written to .EDISP
[Info] Dispersion results written to 'hdfgd'

awvwgk
awvwgk approved these changes Sep 22, 2024
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Good catch. Thanks for sharing.

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codecov bot commented Sep 22, 2024 •
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Codecov Report

Attention: Patch coverage is 0% with 1 line in your changes missing coverage. Please review.

Project coverage is 50.24%. Comparing base (3a50cbd) to head (29771d9).
Report is 19 commits behind head on main.

Files with missing lines Patch % Lines
app/cli.f90 0.00% 0 Missing and 1 partial ⚠️
Additional details and impacted files 
@@            Coverage Diff             @@
##             main      #85      +/-   ##
==========================================
+ Coverage   48.63%   50.24%   +1.60%     
==========================================
  Files          34       24      -10     
  Lines        3707     2448    -1259     
  Branches     1518      987     -531     
==========================================
- Hits         1803     1230     -573     
+ Misses       1207      877     -330     
+ Partials      697      341     -356

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@awvwgk awvwgk merged commit 1f4e459 into dftd3:main Sep 22, 2024
@foxtran foxtran deleted the patch-1 branch September 23, 2024 06:45
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--grad file.out creates dftd3.txt instead of file.out

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