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Refactor integral code #162

Merged
merged 12 commits into from
Aug 26, 2024
Merged

Refactor integral code #162

merged 12 commits into from
Aug 26, 2024

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marvinfriede
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@marvinfriede marvinfriede linked an issue Aug 24, 2024 that may be closed by this pull request
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src/dxtb/_src/integral/base.py Dismissed Show dismissed Hide dismissed
src/dxtb/_src/integral/base.py Dismissed Show dismissed Hide dismissed
src/dxtb/_src/integral/driver/libcint/base.py Dismissed Show dismissed Hide dismissed
src/dxtb/_src/integral/driver/libcint/driver.py Dismissed Show dismissed Hide dismissed
src/dxtb/_src/integral/driver/libcint/driver.py Dismissed Show dismissed Hide dismissed
src/dxtb/_src/integral/driver/pytorch/base.py Dismissed Show dismissed Hide dismissed
src/dxtb/_src/integral/driver/pytorch/driver.py Dismissed Show dismissed Hide dismissed
src/dxtb/_src/integral/driver/pytorch/driver.py Dismissed Show dismissed Hide dismissed
src/dxtb/_src/integral/wrappers.py Fixed Show fixed Hide fixed
src/dxtb/_src/integral/wrappers.py Fixed Show fixed Hide fixed
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codecov bot commented Aug 24, 2024

Codecov Report

Attention: Patch coverage is 87.80488% with 90 lines in your changes missing coverage. Please review.

Project coverage is 82.22%. Comparing base (b0f948f) to head (4422977).
Report is 1 commits behind head on main.

Files Patch % Lines
src/dxtb/_src/integral/container.py 75.43% 17 Missing and 11 partials ⚠️
src/dxtb/_src/cli/driver.py 13.33% 13 Missing ⚠️
src/dxtb/_src/integral/base.py 83.58% 6 Missing and 5 partials ⚠️
src/dxtb/_src/calculators/types/autograd.py 58.82% 5 Missing and 2 partials ⚠️
src/dxtb/_src/calculators/types/energy.py 70.00% 2 Missing and 4 partials ⚠️
src/dxtb/_src/integral/driver/libcint/overlap.py 68.42% 5 Missing and 1 partial ⚠️
src/dxtb/_src/integral/driver/libcint/driver.py 85.18% 3 Missing and 1 partial ⚠️
src/dxtb/_src/integral/wrappers.py 86.66% 0 Missing and 4 partials ⚠️
src/dxtb/_src/calculators/config/cache.py 25.00% 3 Missing ⚠️
src/dxtb/_src/calculators/types/analytical.py 71.42% 2 Missing ⚠️
... and 4 more
Additional details and impacted files
@@            Coverage Diff             @@
##             main     #162      +/-   ##
==========================================
+ Coverage   81.34%   82.22%   +0.88%     
==========================================
  Files         189      194       +5     
  Lines        9538     9589      +51     
  Branches     1424     1436      +12     
==========================================
+ Hits         7759     7885     +126     
+ Misses       1413     1352      -61     
+ Partials      366      352      -14     

☔ View full report in Codecov by Sentry.
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test/test_properties/todo_test_quadrupole.py Dismissed Show dismissed Hide dismissed
@marvinfriede marvinfriede merged commit e999f14 into main Aug 26, 2024
35 checks passed
@marvinfriede marvinfriede deleted the integral-refactor branch August 26, 2024 13:50
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Simplify integral code
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