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@awvwgk awvwgk commented Aug 1, 2025

  • read pymatgen JSON
  • write pymatgen JSON
  • test all edge cases

@awvwgk awvwgk added the enhancement New feature or request label Aug 1, 2025
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codecov bot commented Aug 1, 2025

Codecov Report

❌ Patch coverage is 84.45476% with 201 lines in your changes missing coverage. Please review.
✅ Project coverage is 72.37%. Comparing base (89a04bd) to head (05d6ad0).
⚠️ Report is 1 commits behind head on main.

Files with missing lines Patch % Lines
src/mctc/io/write/pymatgen.f90 28.90% 4 Missing and 87 partials ⚠️
test/test_read_pymatgen.f90 94.41% 0 Missing and 57 partials ⚠️
src/mctc/io/read/pymatgen.F90 68.26% 2 Missing and 31 partials ⚠️
test/test_write_pymatgen.f90 55.26% 0 Missing and 17 partials ⚠️
src/mctc/io/filetype.f90 0.00% 0 Missing and 1 partial ⚠️
src/mctc/io/read.f90 0.00% 1 Missing ⚠️
src/mctc/io/write.f90 0.00% 1 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main      #95      +/-   ##
==========================================
+ Coverage   70.98%   72.37%   +1.39%     
==========================================
  Files          80       84       +4     
  Lines       11281    12574    +1293     
  Branches     3455     3692     +237     
==========================================
+ Hits         8008     9101    +1093     
- Misses        759      767       +8     
- Partials     2514     2706     +192     

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@awvwgk awvwgk merged commit 69bda51 into grimme-lab:main Aug 1, 2025
11 checks passed
@awvwgk awvwgk deleted the pymatgen branch August 1, 2025 19:34
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