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msg-byu / symlib

Spacegroup finder. Includes symmetry-related routines for cluster expansion and other codes that rely on symmetries of lattices and crystals.
MIT License
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New equal with relative tolerance #16

Closed natefoulk4 closed 6 years ago

natefoulk4 commented 6 years ago

Changed numerical_utilities.f90 to implement a relative tolerance. Corrected unit tests that the new equal broke.

wsmorgan commented 6 years ago

I'm pulling to run the unit tests now.

wsmorgan commented 6 years ago

@natefoulk4 I just ran the unit tests and everything looks good except the tests:

RESULT: symmetry.find_site_equivalencies | find_site_equivalencies_nSites | gfortran 
    31.15% success (31.15% common) in 621629.2470 ms

RESULT: symmetry.find_site_equivalencies | find_site_equivalencies_BasEq | gfortran 
    44.55% success (44.55% common) in 608253.8570 ms

Did you fix these and forget to push the updated test files?

natefoulk4 commented 6 years ago

@wsmorgan No that is my bad. I had assumed that something was wrong with fortpy (it looked like it got stuck on test 3 for both my fork and the msg symlib), but that's not the case, it just took a while to run the tests. I'll fix these ones and make a new pull request

wsmorgan commented 6 years ago

Yeah, there is a single test case for that function that takes several minutes.

natefoulk4 commented 6 years ago

@wsmorgan That should do it.

wsmorgan commented 6 years ago

@natefoulk4 I'm still seeing some of the get_spaceGroup tests fail.

wsmorgan commented 6 years ago

@glwhart We've fixed all the unit tests and the code now passes with 100% test coverage. It's ready to be pulled in whenever you feel like doing a code review.

natefoulk4 commented 6 years ago

@glwhart I've implemented the changes that we talked about.