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[pull] main from dftd3:main #7

Merged
merged 4 commits into from
Jan 3, 2024
Merged

[pull] main from dftd3:main #7

merged 4 commits into from
Jan 3, 2024

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@pull pull bot commented Aug 9, 2023

See Commits and Changes for more details.


Created by pull[bot]

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@pull pull bot added the ⤵️ pull label Aug 10, 2023
* Crude implementation of Actinides.

* Finished implementation of Actinides. Added tests for CN and weights.

* Cleanup.

* Cleanup.

* Cleanup.

* Minor fixes.

* Minor fixes.

* Fixed the error "../src/dftd3/reference.f90(2436): catastrophic error: Statement too long".

* Temporarily removed c6ab_view pointer.

* Split c6ab read-in and added another test.
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codecov bot commented Nov 22, 2023

Codecov Report

Attention: 40 lines in your changes are missing coverage. Please review.

Comparison is base (5ee8c4d) 50.42% compared to head (83d61fb) 48.63%.

Files Patch % Lines
src/dftd3/output.f90 35.29% 11 Missing ⚠️
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 ⚠️
app/driver.f90 16.66% 5 Missing ⚠️
src/dftd3/disp.f90 50.00% 0 Missing and 4 partials ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main       #7      +/-   ##
==========================================
- Coverage   50.42%   48.63%   -1.79%     
==========================================
  Files          34       34              
  Lines        3758     3707      -51     
  Branches     1595     1518      -77     
==========================================
- Hits         1895     1803      -92     
- Misses       1192     1207      +15     
- Partials      671      697      +26     

☔ View full report in Codecov by Sentry.
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awvwgk and others added 2 commits December 2, 2023 22:21
Co-authored-by: Sebastian Ehlert <28669218+awvwgk@users.noreply.github.com>
@awvwgk awvwgk merged commit 83d61fb into awvwgk:main Jan 3, 2024
14 of 16 checks passed
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