dftlibs / xcfun

XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives

https://dftlibs.org/xcfun/

Mozilla Public License 2.0

57 stars 32 forks source link

Restore Python interface tests #72

Closed robertodr closed 6 years ago

robertodr commented 6 years ago

Description

Picks up from the work of @chjacob-tubs on the SWIG bindings. Initially, I only wanted to get it to work with the shared library, but the changes ended up restoring the Python tests with little additional work. Fixes #68 and #72.

Todos

Developer Interest
- [x] SWIG Python bindings can now be linked against the shared or the static library alike. I checked that the DSO is found upon installation without the need to meddle with LD_LIBRARY_PATH.
- [x] Somewhat simplified the SWIG set up.
- [x] The Python bindings can be found under lib64/python/xcfun (be it under the build or install tree)
- [x] Added __init__.py
- [x] Restored Python tests.

Types of changes

[x] Bug fix (non-breaking change which fixes an issue)

Questions

I had to wrap some functions from xcfun_swig.py to xcfun.py to get everything to work. I don't know if that's supposed to work like that.

Status

[x] Ready to go

robertodr commented 6 years ago

I cannot understand why Travis is being so difficult and doens't pick up Python from the virtual environment...

bast commented 6 years ago

Do you want me to look at the venv part?

robertodr commented 6 years ago

Fixed! I was mucking up the PATH in .travis.yml. As usual, the simpler the better!

bast commented 6 years ago

Simplicity is king.

codecov-io commented 6 years ago

Codecov Report

Merging #72 into master will increase coverage by 1.96%. The diff coverage is n/a.

@@            Coverage Diff             @@
##           master      #72      +/-   ##
==========================================
+ Coverage   42.29%   44.25%   +1.96%     
==========================================
  Files          78       78              
  Lines        1785     1785              
==========================================
+ Hits          755      790      +35     
+ Misses       1030      995      -35

Impacted Files	Coverage Δ
src/densvars.hpp	`35.55% <0%> (+3.88%)`	:arrow_up:
src/xcfun.cpp	`49.47% <0%> (+7.4%)`	:arrow_up:

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chjacob-tubs commented 6 years ago

Thanks for all the work. Will look at this tomorrow.

robertodr commented 6 years ago

@chjacob-tubs can you give a try to the current version? Travis Mac OS X errors, but I think it's a different issue.

chjacob-tubs commented 6 years ago

Perfect! Thanks for all the work!

robertodr commented 6 years ago

Ready to go when Travis passes. Thanks for the help troubleshooting.

bast commented 6 years ago

About the import: I think the code is now better than before so also thumbs up from me for the PR. In the longer term: I think SWIG is an implementation detail and likely to change and the fact that PyADF needs to know about it is not ideal. But this is nothing that needs to put brakes on this PR.