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robashaw / libecpint

A C++ library for the efficient evaluation of integrals over effective core potentials.
MIT License
28 stars 15 forks source link

V1.1 #51

Open robashaw opened 3 years ago

robashaw commented 3 years ago

Significant version update, addressing project milestone 1.1, and the following issues:

Issue #6 regarding improvement of on-ECP integral screening Issue #7 on expanding the ECP library (in progress) Issue #8 on python bindings (in progress) Issue #28 and PR #30 on using clang-format

In addition, this will fix issues with the documentation not compiling due to a bug in older versions of doxygen, and removes the auto-build of the JOSS paper, causing CI to fail

codecov[bot] commented 3 years ago

Codecov Report

Merging #51 (2e5bcff) into master (1336645) will decrease coverage by 3.37%. The diff coverage is 86.43%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #51      +/-   ##
==========================================
- Coverage   89.81%   86.43%   -3.38%     
==========================================
  Files          19       19              
  Lines        1953     2300     +347     
==========================================
+ Hits         1754     1988     +234     
- Misses        199      312     +113
Impacted Files Coverage Δ
src/lib/mathutil.cpp 54.95% <54.95%> (-25.75%) :arrow_down:
src/lib/api.cpp 76.92% <76.92%> (-4.36%) :arrow_down:
src/lib/radial_gen.cpp 78.36% <78.36%> (-3.11%) :arrow_down:
include/testutil.hpp 78.94% <78.94%> (ø)
src/lib/radial_quad.cpp 83.92% <83.92%> (+0.17%) :arrow_up:
src/lib/gaussquad.cpp 90.00% <90.00%> (+0.20%) :arrow_up:
include/libecpint/api.hpp 91.66% <91.66%> (+4.16%) :arrow_up:
src/lib/angular.cpp 93.18% <93.18%> (-2.82%) :arrow_down:
include/generate.hpp 93.33% <93.33%> (-0.42%) :arrow_down:
include/libecpint/multiarr.hpp 96.87% <96.87%> (+1.52%) :arrow_up:
... and 9 more

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