dftlibs / xcfun

XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives
https://dftlibs.org/xcfun/
Mozilla Public License 2.0
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Little extension in kernel example: The functional is released now. #78

Closed danielhfriese closed 6 years ago

danielhfriese commented 6 years ago

I have added a call to xc_free_fun to the kernel example.

As I consider the kernel_example file as a kind of template for an xcfun call, I think it is important to "show" the functionality in a more prominent way like this and not by only providing it.

The kernel example file is running properly. In my own code, which calls xcfun, I experienced problems with multiple definitions of new functionals which could be solved by releasing the functional after use.

codecov-io commented 6 years ago

Codecov Report

Merging #78 into master will increase coverage by 0.38%. The diff coverage is n/a.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #78      +/-   ##
==========================================
+ Coverage   43.99%   44.37%   +0.38%     
==========================================
  Files          78       78              
  Lines        1839     1839              
==========================================
+ Hits          809      816       +7     
+ Misses       1030     1023       -7
Impacted Files Coverage Δ
api/xcfun.F90 57.4% <0%> (+5.55%) :arrow_up:
src/fortran.c 65.95% <0%> (+8.51%) :arrow_up:

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bast commented 6 years ago

Thank you!