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Add support for disabling contributions for selected atoms#190

Merged
awvwgk merged 2 commits into
dftd3:mainfrom
awvwgk:mask
Jun 4, 2026
Merged

Add support for disabling contributions for selected atoms#190
awvwgk merged 2 commits into
dftd3:mainfrom
awvwgk:mask

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@awvwgk

@awvwgk awvwgk commented Jun 4, 2026

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Closes #75

Comment thread python/dftd3/library.py Fixed
@codecov

codecov Bot commented Jun 4, 2026

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Codecov Report

❌ Patch coverage is 24.03846% with 79 lines in your changes missing coverage. Please review.
✅ Project coverage is 64.58%. Comparing base (55b886f) to head (832902d).

Files with missing lines Patch % Lines
app/cli.f90 0.00% 65 Missing and 1 partial ⚠️
src/dftd3/api.f90 57.14% 3 Missing and 3 partials ⚠️
src/dftd3/model.f90 57.14% 0 Missing and 3 partials ⚠️
python/dftd3/ase.py 71.42% 2 Missing ⚠️
app/argument.f90 0.00% 0 Missing and 1 partial ⚠️
python/dftd3/library.py 83.33% 1 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main     #190      +/-   ##
==========================================
- Coverage   65.42%   64.58%   -0.85%     
==========================================
  Files          36       36              
  Lines        4975     5074      +99     
  Branches     1723     1775      +52     
==========================================
+ Hits         3255     3277      +22     
- Misses        738      809      +71     
- Partials      982      988       +6     

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@awvwgk awvwgk merged commit 263d6f5 into dftd3:main Jun 4, 2026
28 of 30 checks passed
@awvwgk awvwgk deleted the mask branch June 4, 2026 09:53
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Disable contribution from specific atoms

2 participants