Implementation of Actinides.

[lukaswittmann]

Description

Added actinides support to the Fortran version, following the Torch autodiff DFT-D3 implementation by FreeSoulIG.

Changes Made

• Added support for actinides in the Fortran version, based on the changes made in commit b943853
• Implemented necessary new vdw and c6ab parameters
• Added new tests for the actinides

Crosschecked and validated results from both implementations to ensure accuracy. The test suite successfully completed without any errors.

[awvwgk]

Thanks for sharing. Looks good to me.

[codecov]

Codecov Report

Attention: 20 lines in your changes are missing coverage. Please review.

Comparison is base (cdd0a85) 50.15% compared to head (ac3c6d3) 48.63%.

Files	Patch %	Lines
test/unit/test_model.f90	33.33%	0 Missing and 8 partials ⚠️
test/unit/test_dftd3.f90	45.45%	0 Missing and 6 partials ⚠️
test/unit/test_ncoord.f90	40.00%	0 Missing and 6 partials ⚠️

Additional details and impacted files

@@            Coverage Diff             @@
##             main      #48      +/-   ##
==========================================
- Coverage   50.15%   48.63%   -1.53%     
==========================================
  Files          34       34              
  Lines        3776     3707      -69     
  Branches     1601     1518      -83     
==========================================
- Hits         1894     1803      -91     
- Misses       1206     1207       +1     
- Partials      676      697      +21     

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[lukaswittmann]

Potentially fixed the weird build check error of build (ubuntu-20.04, meson, debug, intel, 2021.2.0) by shortening the lines in the reference file.

[lukaswittmann]

The build (ubuntu-20.04, meson, debug, intel, 2021.2.0) still fails, even after lines were truncated.

I am clueless as to why this is happening. Does anyone else have any insights into the possible reasons for this occurrence?

[awvwgk]

Can't say why the Intel build is failing, there have been issues with the array constructors and number of continuation lines before. It would be mandatory to fix those issues before merging this patch.

[lukaswittmann]

Fixed the issue @awvwgk.
The construction of the array was split up into blocks of 2000 parameters; the build finished successfully.

[awvwgk]

Looks good to me now