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Skzcam input file #2490

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benshi97
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@benshi97 benshi97 commented Oct 8, 2024

Code to generate a list of inputs in a chosen directory to perform the SKZCAM calculation for getting the interaction energy.

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Can one of the admins verify this patch?

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codecov bot commented Oct 8, 2024

Codecov Report

Attention: Patch coverage is 95.46742% with 32 lines in your changes missing coverage. Please review.

Project coverage is 97.08%. Comparing base (ea36111) to head (0504f7e).
Report is 5 commits behind head on main.

Files with missing lines Patch % Lines
src/quacc/atoms/skzcam.py 96.02% 23 Missing ⚠️
src/quacc/calculators/mrcc/mrcc.py 85.71% 5 Missing ⚠️
src/quacc/calculators/mrcc/io.py 93.65% 4 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main    #2490      +/-   ##
==========================================
- Coverage   97.41%   97.08%   -0.33%     
==========================================
  Files          85       90       +5     
  Lines        3518     4224     +706     
==========================================
+ Hits         3427     4101     +674     
- Misses         91      123      +32     

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3 participants