First step toward scalar function classes

[codecov[bot]]

Codecov Report

Merging #22 into master will increase coverage by 9.45%. The diff coverage is 93.24%.

@@            Coverage Diff             @@
##           master      #22      +/-   ##
==========================================
+ Coverage   80.65%   90.11%   +9.45%     
==========================================
  Files           7       11       +4     
  Lines         305     1234     +929     
  Branches       30      134     +104     
==========================================
+ Hits          246     1112     +866     
- Misses         57      114      +57     
- Partials        2        8       +6

Impacted Files	Coverage Δ
qcgrids/scalarfns.h	100% <100%> (ø)
qcgrids/scalarfns.cpp	100% <100%> (ø)
python-qcgrids/qcgrids/test_qcgrids.py	100% <100%> (ø)	:arrow_up:
python-qcgrids/qcgrids/ext.pyx	56.52% <70.39%> (+32.52%)	:arrow_up:
qcgrids/tests/ridders.h	71.87% <71.87%> (ø)
qcgrids/tests/test_scalarfns.cpp	99.45% <99.45%> (ø)

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[tovrstra]

Note: work in progress...

[tovrstra]

To do list:

• [x] Test exception for non-invertible functions
• [x] Composed function
• [x] Add amplitude argument to exp
• [x] Logarithm
• [x] Power law
• [x] Rational function
• [x] Identity function
• [x] Linear function
• [x] Constant function
• [x] Unit tests for splines
• [x] Unit tests for new functions
• [x] Unit tests for composed function
• [x] Python wrapper for everything
• [x] Document modules, add some background info and motivation

[tovrstra]

@matt-chan @FarnazH This is a rather big and boring first step in qcgrids. These scalar functions are useful when defining radial grids and when building models of densities/potentials on radial grids. This is loosely based on similar code in horton.grid.rtransform.* and horton.grid.cubic_spline.*. The code is somewhat simplified and kept more general.

[tovrstra]

All was just rebased.

[matt-chan]

@tovrstra, I'm back in Canada now =)! Is this the complete code? or is it still missing the lines from before?

[tovrstra]

I think I found them. Have a good time home!

[tovrstra]

@matt-chan they are complete again. Seems to be working.

[tovrstra]

@matt-chan @FarnazH ping. would you still like to take a look in the near future? I'm fine either way. If not, I'll merge soon.

[FarnazH]

@tovrstra Thanks for your message. I will take a look at it on this weekend, but if you need to merge it earlier please feel free to do so.

[tovrstra]

No rush. I'm still occupied by plenty of other things.

[tovrstra]

No problem. Regarding the docstrings, functions in extension modules do not have function signatures by default. You either write them manually on the first line of the docstring or you can instruct Cython to do this for you. I'll enable that Cython option for now.

[matt-chan]

Sounds good! Thanks Toon!

On Mon, 23 Oct 2017 at 10:50 Toon Verstraelen notifications@github.com wrote:

No problem. Regarding the docstrings, functions in extension modules do not have function signatures by default. You either write them manually on the first line of the docstring or you can instruct Cython to do this for you. I'll enable that Cython option for now.

— You are receiving this because you were mentioned.

Reply to this email directly, view it on GitHub https://github.com/theochem/qcgrids/pull/22#issuecomment-338684297, or mute the thread https://github.com/notifications/unsubscribe-auth/AA_-Nc2ggw7h91pTG12nVZvqY6IskLsmks5svKefgaJpZM4PMn49 .

-- Matt

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[tovrstra]

Small note: I fixed the issues with -Werror causing lots of troubles for the unit tests due to weird tricks used in gtest. Not our fault. -Werror is only disabled for the unit tests, not for the rest of the code.