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V1.1 #51

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V1.1 #51

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robashaw
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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

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codecov bot commented Sep 13, 2021

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%) ⬇️
src/lib/api.cpp 76.92% <76.92%> (-4.36%) ⬇️
src/lib/radial_gen.cpp 78.36% <78.36%> (-3.11%) ⬇️
include/testutil.hpp 78.94% <78.94%> (ø)
src/lib/radial_quad.cpp 83.92% <83.92%> (+0.17%) ⬆️
src/lib/gaussquad.cpp 90.00% <90.00%> (+0.20%) ⬆️
include/libecpint/api.hpp 91.66% <91.66%> (+4.16%) ⬆️
src/lib/angular.cpp 93.18% <93.18%> (-2.82%) ⬇️
include/generate.hpp 93.33% <93.33%> (-0.42%) ⬇️
include/libecpint/multiarr.hpp 96.87% <96.87%> (+1.52%) ⬆️
... and 9 more

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@robashaw robashaw marked this pull request as draft September 26, 2022 23:39
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Successfully merging this pull request may close these issues.

Clang-format Python bindings Expand the ECP basis library Screening of on-ECP type 2 integrals
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